From 29c4cb27b87e3f41e77d5aa495911fc7f6ccd8c3 Mon Sep 17 00:00:00 2001 From: Sebastiaan Huber Date: Fri, 10 Feb 2023 17:00:13 +0100 Subject: [PATCH 1/2] Tests: Update `PwParser` fixtures to QE 6.6 XML output The earliest versions of the `PwParser` exclusively parsed from the stdout because that was all tha `pw.x` produced. At some point, it started also writing output in an XML file, however, this format was deprecated as of QE v6.2 and replaced by an XML with a different schema. The advantage of the latter is that it comes with an XSD file which can be used to validate and parse XML output files. For backwards compatibility reasons, the `PwParser` has never fully transitioned to parsing exclusively from the XML. This is also because the XML does not provide all data that was currently parsed from the stdout. The time has come to start getting rid of the stdout parsing as it is intrinsically fragile. The current version of `aiida-quantumespresso` anyway only supports QE v6.6 and up, all of which have full support for the schema based XML output. The idea is to migrate the `PwParser` to parse almost exclusively from the XML file and only fetch that from the stdout which the XML does not provide. To prepare this move, the test fixtures, which often contain reference files generated by old QE versions with the old deprecated XML format, need to be updated to provide reference output with modern QE versions. Here we replace the output files with output generated by QE pw.x v6.6. For the "success" calculations, a new calculation was run and the output files were used. The same technique was applied for certain "failed" cases wherever that was possible by setting a specific input. For example, the out-of-walltime error could easily be simulated by setting the `max_seconds` input to 1 second, guaranteeing the error to be hit. There are however a number of errors that are very specific and difficult to reproduce, notably the BFGS errors for the vc-relax tests. For these, the XML has been replaced with outputs of a similar calculation that actually succeeded. These files are then naturally not commensurate with the stdout file, but this is not important since they are testing the parsing of the error, which is only done from the stdout anyway. Following are notes related to changes for specific tests cases: * `vcrelax_success_rVV10`: Has been renamed to `scf_success_rVV10`. The reason being that the calculation had to be reperformed and a `vc-relax` kept failing with a `ERROR_IONIC_CONVERGENCE_REACHED_FINAL_SCF_FAILED` Since the relaxation is not the point of the test, an `scf` calculation was done instead. --- tests/parsers/fixtures/pw/default/aiida.out | 557 ++--- .../fixtures/pw/default/data-file-schema.xml | 821 +++++++ .../parsers/fixtures/pw/default/data-file.xml | 1056 --------- .../pw/failed_base_exception/data-file.xml | 0 .../pw/failed_interrupted/data-file.xml | 48 - .../data-file-schema.xml} | 172 +- .../failed_interrupted_stdout/data-file.xml | 1056 --------- .../data-file-schema.xml | 20 + .../pw/failed_interrupted_xml/data-file.xml | 48 - .../pw/failed_out_of_walltime/aiida.out | 579 +++-- .../data-file-schema.xml | 838 +++++++ .../pw/failed_out_of_walltime/data-file.xml | 1056 --------- .../aiida.out | 718 +++++- .../data-file-schema.xml | 838 +++++++ .../pw/failed_scf_not_converged/aiida.out | 713 +----- .../data-file-schema.xml | 240 ++ .../pw/failed_scf_not_converged/data-file.xml | 1056 --------- .../aiida.out | 192 +- .../data-file-schema.xml | 240 ++ .../data-file.xml | 398 ---- .../pw/relax_failed_electronic/aiida.out | 804 +++++-- .../data-file-schema.xml | 838 +++++++ .../pw/relax_failed_electronic/data-file.xml | 398 ---- .../aiida.out | 610 ++--- .../data-file-schema.xml | 716 ++++++ .../data-file.xml | 398 ---- .../fixtures/pw/relax_success/aiida.out | 580 ++--- .../pw/relax_success/data-file-schema.xml | 872 +++++++ .../fixtures/pw/relax_success/data-file.xml | 1056 --------- .../fixtures/pw/scf_success_rVV10/aiida.out | 924 ++++++++ .../pw/scf_success_rVV10/data-file-schema.xml | 829 +++++++ .../fixtures/pw/tot_magnetization/aiida.out | 844 ++++++- .../pw/tot_magnetization/data-file-schema.xml | 843 +++++++ .../data-file-schema.xml | 907 ++++++++ .../vcrelax_failed_bfgs_history/data-file.xml | 398 ---- .../data-file-schema.xml | 907 ++++++++ .../data-file.xml | 441 ---- .../data-file-schema.xml | 907 ++++++++ .../data-file.xml | 398 ---- .../vcrelax_failed_charge_wrong/data-file.xml | 398 ---- .../pw/vcrelax_failed_electronic/aiida.out | 691 +++--- .../data-file-schema.xml | 838 +++++++ .../vcrelax_failed_electronic/data-file.xml | 398 ---- .../data-file-schema.xml | 838 +++++++ .../data-file.xml | 398 ---- .../aiida.out | 1955 ++++++++-------- .../data-file-schema.xml | 967 ++++++++ .../data-file.xml | 398 ---- .../aiida.out | 1058 +++------ .../data-file-schema.xml | 877 +++++++ .../data-file.xml | 398 ---- .../data-file.xml | 398 ---- .../fixtures/pw/vcrelax_success/aiida.out | 2033 +++++++---------- .../pw/vcrelax_success/data-file-schema.xml | 907 ++++++++ .../fixtures/pw/vcrelax_success/data-file.xml | 1077 --------- .../aiida.in | 14 +- .../aiida.out | 1985 ++++++++++++++-- .../data-file-schema.xml | 907 ++++++++ .../data-file.xml | 336 --- .../data-file-schema.xml | 907 ++++++++ .../vcrelax_success_fractional/data-file.xml | 1141 --------- .../pw/vcrelax_success_rVV10/aiida.out | 541 ----- .../pw/vcrelax_success_rVV10/data-file.xml | 583 ----- tests/parsers/test_pw.py | 43 +- tests/parsers/test_pw/test_pw_default.yml | 69 +- .../test_pw_failed_interrupted_stdout.yml | 132 +- .../test_pw_failed_out_of_walltime.yml | 52 +- ..._pw_failed_out_of_walltime_interrupted.yml | 183 +- .../test_pw_failed_scf_not_converged.yml | 150 +- .../parsers/test_pw/test_pw_relax_success.yml | 105 +- .../test_pw/test_pw_scf_success_rVV10.yml | 1 + .../test_pw/test_pw_vcrelax_success.yml | 150 +- .../test_pw/test_pw_vcrelax_success_rVV10.yml | 5 - .../test_pw/test_tot_magnetization.yml | 4 +- 74 files changed, 25187 insertions(+), 20066 deletions(-) create mode 100644 tests/parsers/fixtures/pw/default/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/default/data-file.xml delete mode 100644 tests/parsers/fixtures/pw/failed_base_exception/data-file.xml delete mode 100644 tests/parsers/fixtures/pw/failed_interrupted/data-file.xml rename tests/parsers/fixtures/pw/{tot_magnetization/data-file.xml => failed_interrupted_stdout/data-file-schema.xml} (51%) delete mode 100644 tests/parsers/fixtures/pw/failed_interrupted_stdout/data-file.xml create mode 100644 tests/parsers/fixtures/pw/failed_interrupted_xml/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/failed_interrupted_xml/data-file.xml create mode 100644 tests/parsers/fixtures/pw/failed_out_of_walltime/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/failed_out_of_walltime/data-file.xml create mode 100644 tests/parsers/fixtures/pw/failed_out_of_walltime_interrupted/data-file-schema.xml create mode 100644 tests/parsers/fixtures/pw/failed_scf_not_converged/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/failed_scf_not_converged/data-file.xml create mode 100644 tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/data-file.xml create mode 100644 tests/parsers/fixtures/pw/relax_failed_electronic/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/relax_failed_electronic/data-file.xml create mode 100644 tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/data-file.xml create mode 100644 tests/parsers/fixtures/pw/relax_success/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/relax_success/data-file.xml create mode 100644 tests/parsers/fixtures/pw/scf_success_rVV10/aiida.out create mode 100644 tests/parsers/fixtures/pw/scf_success_rVV10/data-file-schema.xml create mode 100644 tests/parsers/fixtures/pw/tot_magnetization/data-file-schema.xml create mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history/data-file.xml create mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_already_converged/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_already_converged/data-file.xml create mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_final_scf/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_final_scf/data-file.xml delete mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong/data-file.xml create mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_electronic/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_electronic/data-file.xml create mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_electronic_final_scf/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_electronic_final_scf/data-file.xml create mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/data-file.xml create mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/data-file.xml delete mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal/data-file.xml create mode 100644 tests/parsers/fixtures/pw/vcrelax_success/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/vcrelax_success/data-file.xml create mode 100644 tests/parsers/fixtures/pw/vcrelax_success_external_pressure/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/vcrelax_success_external_pressure/data-file.xml create mode 100644 tests/parsers/fixtures/pw/vcrelax_success_fractional/data-file-schema.xml delete mode 100644 tests/parsers/fixtures/pw/vcrelax_success_fractional/data-file.xml delete mode 100644 tests/parsers/fixtures/pw/vcrelax_success_rVV10/aiida.out delete mode 100644 tests/parsers/fixtures/pw/vcrelax_success_rVV10/data-file.xml create mode 100644 tests/parsers/test_pw/test_pw_scf_success_rVV10.yml delete mode 100644 tests/parsers/test_pw/test_pw_vcrelax_success_rVV10.yml diff --git a/tests/parsers/fixtures/pw/default/aiida.out b/tests/parsers/fixtures/pw/default/aiida.out index 177860bc2..2b755a648 100644 --- a/tests/parsers/fixtures/pw/default/aiida.out +++ b/tests/parsers/fixtures/pw/default/aiida.out @@ -1,14 +1,18 @@ - Program PWSCF v.6.1 (svn rev. 13369) starts on 11Apr2019 at 15:33:13 + Program PWSCF v.6.6 starts on 10Feb2023 at 10:33: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Fft bands division: nmany = 1 Reading input from aiida.in Current dimensions of program PWSCF are: @@ -19,6 +23,8 @@ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead G-vector sticks info -------------------- @@ -39,46 +45,47 @@ convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.707107 0.707107 0.000000 ) - a(2) = ( 0.707107 0.000000 0.707107 ) - a(3) = ( 0.000000 0.707107 0.707107 ) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.707107 0.707107 -0.707107 ) - b(2) = ( 0.707107 -0.707107 0.707107 ) - b(3) = ( -0.707107 0.707107 0.707107 ) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) PseudoPot. # 1 for Si read from file: ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) + Si 4.00 28.08500 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) s frac. trans. - isym = 1 identity + isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) @@ -89,18 +96,18 @@ ( 0.0000000 0.0000000 1.0000000 ) - isym = 2 180 deg rotation - cart. axis [0,0,1] + isym = 2 180 deg rotation - cart. axis [0,0,1] - cryst. s( 2) = ( -1 0 0 ) - ( -1 0 1 ) - ( -1 1 0 ) + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 3 180 deg rotation - cart. axis [0,1,0] + isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 0 -1 1 ) ( 0 -1 0 ) @@ -111,62 +118,62 @@ ( 0.0000000 0.0000000 -1.0000000 ) - isym = 4 180 deg rotation - cart. axis [1,0,0] + isym = 4 180 deg rotation - cart. axis [1,0,0] - cryst. s( 4) = ( 0 1 -1 ) - ( 1 0 -1 ) - ( 0 0 -1 ) + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 5 180 deg rotation - cart. axis [1,1,0] + isym = 5 180 deg rotation - cart. axis [1,1,0] - cryst. s( 5) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 6 180 deg rotation - cart. axis [1,-1,0] + isym = 6 180 deg rotation - cart. axis [1,-1,0] - cryst. s( 6) = ( -1 0 0 ) f =( -0.2500000 ) + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 7 90 deg rotation - cart. axis [0,0,-1] + isym = 7 90 deg rotation - cart. axis [0,0,-1] - cryst. s( 7) = ( 0 1 -1 ) f =( -0.2500000 ) + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 8 90 deg rotation - cart. axis [0,0,1] + isym = 8 90 deg rotation - cart. axis [0,0,1] - cryst. s( 8) = ( 0 -1 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 9 180 deg rotation - cart. axis [1,0,1] + isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) @@ -177,7 +184,7 @@ ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 10 180 deg rotation - cart. axis [-1,0,1] + isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) @@ -188,161 +195,161 @@ ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 11 90 deg rotation - cart. axis [0,1,0] + isym = 11 90 deg rotation - cart. axis [0,1,0] - cryst. s(11) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 12 90 deg rotation - cart. axis [0,-1,0] + isym = 12 90 deg rotation - cart. axis [0,-1,0] - cryst. s(12) = ( 0 0 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 13 180 deg rotation - cart. axis [0,1,1] + isym = 13 180 deg rotation - cart. axis [0,1,1] - cryst. s(13) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 14 180 deg rotation - cart. axis [0,1,-1] + isym = 14 180 deg rotation - cart. axis [0,1,-1] - cryst. s(14) = ( 0 -1 0 ) f =( -0.2500000 ) - ( -1 0 0 ) ( -0.2500000 ) + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 15 90 deg rotation - cart. axis [-1,0,0] + isym = 15 90 deg rotation - cart. axis [-1,0,0] - cryst. s(15) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 16 90 deg rotation - cart. axis [1,0,0] + isym = 16 90 deg rotation - cart. axis [1,0,0] - cryst. s(16) = ( 0 1 0 ) f =( -0.2500000 ) - ( 0 1 -1 ) ( -0.2500000 ) + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(17) = ( 0 1 0 ) - ( 0 0 1 ) + cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) + ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 18 120 deg rotation - cart. axis [-1,1,1] + isym = 18 120 deg rotation - cart. axis [-1,1,1] - cryst. s(18) = ( 0 -1 0 ) - ( 1 -1 0 ) + cryst. s(18) = ( 1 -1 0 ) ( 0 -1 1 ) + ( 0 -1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 19 120 deg rotation - cart. axis [1,1,-1] + isym = 19 120 deg rotation - cart. axis [1,1,-1] - cryst. s(19) = ( 1 0 -1 ) - ( 0 0 -1 ) - ( 0 1 -1 ) + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 20 120 deg rotation - cart. axis [1,-1,1] + isym = 20 120 deg rotation - cart. axis [1,-1,1] - cryst. s(20) = ( -1 0 1 ) - ( -1 1 0 ) - ( -1 0 0 ) + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 21 120 deg rotation - cart. axis [1,1,1] + isym = 21 120 deg rotation - cart. axis [1,1,1] - cryst. s(21) = ( 0 0 1 ) + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) ( 1 0 0 ) - ( 0 1 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 22 120 deg rotation - cart. axis [-1,1,-1] + isym = 22 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(22) = ( 0 0 -1 ) - ( 0 1 -1 ) - ( 1 0 -1 ) + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 23 120 deg rotation - cart. axis [1,-1,-1] + isym = 23 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(23) = ( -1 1 0 ) - ( -1 0 0 ) - ( -1 0 1 ) + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 24 120 deg rotation - cart. axis [-1,-1,1] + isym = 24 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(24) = ( 1 -1 0 ) + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) ( 0 -1 1 ) - ( 0 -1 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 25 inversion + isym = 25 inversion cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) @@ -353,18 +360,18 @@ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] - cryst. s(26) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) @@ -375,62 +382,62 @@ ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] - cryst. s(28) = ( 0 -1 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] - cryst. s(29) = ( -1 0 0 ) - ( -1 1 0 ) - ( -1 0 1 ) + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] - cryst. s(30) = ( 1 0 0 ) + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) ( 0 0 1 ) - ( 0 1 0 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] - cryst. s(31) = ( 0 -1 1 ) + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) ( 1 -1 0 ) - ( 0 -1 0 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] - cryst. s(32) = ( 0 1 -1 ) - ( 0 0 -1 ) - ( 1 0 -1 ) + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 1 -1 0 ) ( 0 -1 0 ) @@ -441,7 +448,7 @@ ( -1.0000000 0.0000000 0.0000000 ) - isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) @@ -452,66 +459,66 @@ ( 1.0000000 0.0000000 0.0000000 ) - isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] - cryst. s(35) = ( -1 1 0 ) - ( -1 0 1 ) - ( -1 0 0 ) + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] - cryst. s(36) = ( 0 0 -1 ) - ( 1 0 -1 ) - ( 0 1 -1 ) + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] - cryst. s(37) = ( 1 0 -1 ) - ( 0 1 -1 ) - ( 0 0 -1 ) + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] - cryst. s(38) = ( 0 1 0 ) - ( 1 0 0 ) + cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) + ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] - cryst. s(39) = ( -1 0 1 ) - ( -1 0 0 ) - ( -1 1 0 ) + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] - cryst. s(40) = ( 0 -1 0 ) - ( 0 -1 1 ) + cryst. s(40) = ( 0 -1 1 ) ( 1 -1 0 ) + ( 0 -1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) @@ -520,86 +527,86 @@ isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(41) = ( 0 -1 0 ) f =( -0.2500000 ) - ( 0 0 -1 ) ( -0.2500000 ) + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] - cryst. s(42) = ( 0 1 0 ) f =( -0.2500000 ) - ( -1 1 0 ) ( -0.2500000 ) + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] - cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] - cryst. s(44) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] - cryst. s(45) = ( 0 0 -1 ) f =( -0.2500000 ) + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(46) = ( 0 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(47) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 ) + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) @@ -621,8 +628,8 @@ number of k points= 3 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3535534 -0.3535534 -0.3535534), wk = 1.0000000 - k( 3) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.7500000 + k( 2) = ( -0.3535534 -0.3535534 0.3535534), wk = 1.0000000 + k( 3) = ( -0.7071068 0.0000000 0.0000000), wk = 0.7500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 @@ -631,166 +638,206 @@ Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) - Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25) + Smooth grid: 5985 G-vectors FFT dimensions: ( 32, 32, 32) + + Dynamical RAM for wfc: 0.05 MB + + Dynamical RAM for wfc (w. buffer): 0.18 MB + + Dynamical RAM for str. fact: 0.26 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.41 MB + + Dynamical RAM for qrad: 1.24 MB + + Dynamical RAM for rho,v,vnew: 1.84 MB + + Dynamical RAM for rhoin: 0.61 MB - Estimated max dynamical RAM per process > 10.86MB + Dynamical RAM for rho*nmix: 4.12 MB - # Note following line is pasted manually for testing purposes - Estimated total dynamical RAM > 11.35 GB + Dynamical RAM for G-vectors: 1.01 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.09 MB + + Dynamical RAM for hpsi: 0.09 MB + + Dynamical RAM for spsi: 0.09 MB + + Dynamical RAM for wfcinit/wfcrot: 0.18 MB + + Dynamical RAM for addusdens: 48.45 MB + + Estimated static dynamical RAM per process > 11.98 MB + + Estimated max dynamical RAM per process > 60.43 MB Initial potential from superposition of free atoms starting charge 7.99888, renormalised to 8.00000 - Starting wfc are 8 randomized atomic wfcs - - total cpu time spent up to now is 0.9 secs + Starting wfcs are 8 randomized atomic wfcs - per-process dynamical memory: 20.0 Mb + total cpu time spent up to now is 0.6 secs Self-consistent Calculation - iteration # 1 ecut= 30.00 Ry beta=0.70 + iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 - total cpu time spent up to now is 1.1 secs + total cpu time spent up to now is 0.7 secs - total energy = -22.64340821 Ry - Harris-Foulkes estimate = -22.67223092 Ry - estimated scf accuracy < 0.10529730 Ry + total energy = -22.64518980 Ry + estimated scf accuracy < 0.09792017 Ry - iteration # 2 ecut= 30.00 Ry beta=0.70 + iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.32E-03, avg # of iterations = 1.0 + ethr = 1.22E-03, avg # of iterations = 1.0 - total cpu time spent up to now is 1.3 secs + total cpu time spent up to now is 0.8 secs - total energy = -22.64972429 Ry - Harris-Foulkes estimate = -22.65005091 Ry - estimated scf accuracy < 0.00535578 Ry + total energy = -22.64980764 Ry + estimated scf accuracy < 0.00617979 Ry - iteration # 3 ecut= 30.00 Ry beta=0.70 + iteration # 3 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 6.69E-05, avg # of iterations = 3.0 + ethr = 7.72E-05, avg # of iterations = 3.3 - total cpu time spent up to now is 1.4 secs + total cpu time spent up to now is 1.0 secs - total energy = -22.65168183 Ry - Harris-Foulkes estimate = -22.65176063 Ry - estimated scf accuracy < 0.00032274 Ry + total energy = -22.65163482 Ry + estimated scf accuracy < 0.00022785 Ry - iteration # 4 ecut= 30.00 Ry beta=0.70 + iteration # 4 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 4.03E-06, avg # of iterations = 2.0 + ethr = 2.85E-06, avg # of iterations = 2.7 - total cpu time spent up to now is 1.6 secs + total cpu time spent up to now is 1.1 secs - total energy = -22.65166000 Ry - Harris-Foulkes estimate = -22.65180752 Ry - estimated scf accuracy < 0.00030752 Ry + total energy = -22.65168638 Ry + estimated scf accuracy < 0.00012375 Ry - iteration # 5 ecut= 30.00 Ry beta=0.70 + iteration # 5 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 3.84E-06, avg # of iterations = 1.3 + ethr = 1.55E-06, avg # of iterations = 1.7 + + total cpu time spent up to now is 1.3 secs - total cpu time spent up to now is 1.8 secs + total energy = -22.65170219 Ry + estimated scf accuracy < 0.00000126 Ry + + iteration # 6 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.58E-08, avg # of iterations = 7.3 + + total cpu time spent up to now is 1.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): - -5.5131 6.5092 6.5092 6.5092 + -5.5133 6.5084 6.5084 6.5084 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.3536-0.3536-0.3536 ( 754 PWs) bands (ev): + k =-0.3536-0.3536 0.3536 ( 754 PWs) bands (ev): - -3.1608 -0.5344 5.2793 5.2793 + -3.1613 -0.5345 5.2785 5.2785 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.0000 0.0000-0.7071 ( 740 PWs) bands (ev): + k =-0.7071 0.0000 0.0000 ( 740 PWs) bands (ev): - -1.3458 -1.3458 3.5882 3.5882 + -1.3463 -1.3463 3.5876 3.5876 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - highest occupied level (ev): 6.5092 + highest occupied level (ev): 6.5084 -! total energy = -22.65168737 Ry - Harris-Foulkes estimate = -22.65168733 Ry - estimated scf accuracy < 0.00000054 Ry +! total energy = -22.65170508 Ry + estimated scf accuracy < 0.00000043 Ry The total energy is the sum of the following terms: + one-electron contribution = 5.27252544 Ry + hartree contribution = 1.26869376 Ry + xc contribution = -12.39398055 Ry + ewald contribution = -16.79894374 Ry - one-electron contribution = 5.27228525 Ry - hartree contribution = 1.26918029 Ry - xc contribution = -12.39420925 Ry - ewald contribution = -16.79894366 Ry - - convergence has been achieved in 5 iterations + convergence has been achieved in 6 iterations - Writing output data file aiida.save + Writing output data file ./out/aiida.save/ - init_run : 0.59s CPU 0.61s WALL ( 1 calls) - electrons : 0.79s CPU 0.97s WALL ( 1 calls) + init_run : 0.20s CPU 0.29s WALL ( 1 calls) + electrons : 0.69s CPU 0.86s WALL ( 1 calls) Called by init_run: - wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + wfcinit : 0.01s CPU 0.02s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 3 calls) - wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 3 calls) - potinit : 0.04s CPU 0.04s WALL ( 1 calls) + wfcinit:wfcr : 0.01s CPU 0.02s WALL ( 3 calls) + potinit : 0.02s CPU 0.02s WALL ( 1 calls) + hinit0 : 0.17s CPU 0.20s WALL ( 1 calls) Called by electrons: - c_bands : 0.10s CPU 0.12s WALL ( 5 calls) - sum_band : 0.29s CPU 0.41s WALL ( 5 calls) - v_of_rho : 0.18s CPU 0.18s WALL ( 6 calls) - v_h : 0.01s CPU 0.01s WALL ( 6 calls) - v_xc : 0.17s CPU 0.17s WALL ( 6 calls) - newd : 0.28s CPU 0.34s WALL ( 6 calls) - mix_rho : 0.01s CPU 0.01s WALL ( 5 calls) + c_bands : 0.11s CPU 0.12s WALL ( 6 calls) + sum_band : 0.24s CPU 0.30s WALL ( 6 calls) + v_of_rho : 0.12s CPU 0.15s WALL ( 7 calls) + v_h : 0.01s CPU 0.01s WALL ( 7 calls) + v_xc : 0.12s CPU 0.14s WALL ( 7 calls) + newd : 0.23s CPU 0.33s WALL ( 7 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: - init_us_2 : 0.01s CPU 0.01s WALL ( 33 calls) - cegterg : 0.09s CPU 0.10s WALL ( 15 calls) + init_us_2 : 0.01s CPU 0.01s WALL ( 39 calls) + cegterg : 0.09s CPU 0.10s WALL ( 18 calls) Called by sum_band: - sum_band:bec : 0.00s CPU 0.00s WALL ( 15 calls) - addusdens : 0.21s CPU 0.32s WALL ( 5 calls) + sum_band:wei : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:loo : 0.01s CPU 0.01s WALL ( 6 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 18 calls) + sum_band:ini : 0.00s CPU 0.00s WALL ( 18 calls) + sum_band:cal : 0.00s CPU 0.00s WALL ( 18 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 18 calls) + addusdens : 0.21s CPU 0.27s WALL ( 6 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 6 calls) + addusd:dgemm : 0.07s CPU 0.12s WALL ( 6 calls) + addusd:qvan2 : 0.10s CPU 0.11s WALL ( 6 calls) Called by *egterg: - h_psi : 0.10s CPU 0.11s WALL ( 46 calls) - s_psi : 0.00s CPU 0.01s WALL ( 46 calls) - g_psi : 0.00s CPU 0.00s WALL ( 28 calls) - cdiaghg : 0.00s CPU 0.00s WALL ( 43 calls) - cegterg:over : 0.00s CPU 0.00s WALL ( 28 calls) - cegterg:upda : 0.00s CPU 0.00s WALL ( 28 calls) - cegterg:last : 0.00s CPU 0.00s WALL ( 15 calls) + cdiaghg : 0.00s CPU 0.01s WALL ( 72 calls) + cegterg:over : 0.00s CPU 0.00s WALL ( 54 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 54 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 47 calls) + h_psi : 0.07s CPU 0.08s WALL ( 75 calls) + s_psi : 0.01s CPU 0.01s WALL ( 75 calls) + g_psi : 0.00s CPU 0.00s WALL ( 54 calls) Called by h_psi: - h_psi:pot : 0.10s CPU 0.11s WALL ( 46 calls) - h_psi:calbec : 0.01s CPU 0.01s WALL ( 46 calls) - vloc_psi : 0.08s CPU 0.09s WALL ( 46 calls) - add_vuspsi : 0.01s CPU 0.01s WALL ( 46 calls) + h_psi:calbec : 0.01s CPU 0.01s WALL ( 75 calls) + vloc_psi : 0.05s CPU 0.06s WALL ( 75 calls) + add_vuspsi : 0.01s CPU 0.01s WALL ( 75 calls) General routines - calbec : 0.01s CPU 0.01s WALL ( 61 calls) - fft : 0.08s CPU 0.09s WALL ( 92 calls) - ffts : 0.00s CPU 0.00s WALL ( 11 calls) - fftw : 0.09s CPU 0.10s WALL ( 422 calls) - interpolate : 0.01s CPU 0.02s WALL ( 11 calls) - davcio : 0.00s CPU 0.00s WALL ( 3 calls) + calbec : 0.01s CPU 0.01s WALL ( 93 calls) + fft : 0.06s CPU 0.08s WALL ( 89 calls) + ffts : 0.00s CPU 0.00s WALL ( 13 calls) + fftw : 0.04s CPU 0.05s WALL ( 584 calls) + interpolate : 0.01s CPU 0.01s WALL ( 7 calls) Parallel routines - fft_scatter : 0.02s CPU 0.01s WALL ( 525 calls) - PWSCF : 1.64s CPU 1.86s WALL + PWSCF : 1.17s CPU 1.46s WALL - This run was terminated on: 15:33:15 11Apr2019 + This run was terminated on: 10:33: 2 10Feb2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/parsers/fixtures/pw/default/data-file-schema.xml b/tests/parsers/fixtures/pw/default/data-file-schema.xml new file mode 100644 index 000000000..962479a14 --- /dev/null +++ b/tests/parsers/fixtures/pw/default/data-file-schema.xml @@ -0,0 +1,821 @@ + + + + + QEXSD_20.04.20 + XML file generated by PWSCF + This run was terminated on: 10:33: 2 10 Feb 2023 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + scf + from_scratch + aiida + ./pseudo/ + ./out/ + false + false + true + low + 10000000 + 1 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + + 2.808500000000000e1 + Si.pbe-n-rrkjus_psl.1.0.0.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 2.565303214179483e0 2.565303214179483e0 2.565303214179483e0 + + + 0.000000000000000e0 5.130606428358965e0 5.130606428358965e0 + 5.130606428358965e0 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- 0 0 -1 - 0 -1 0 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - -1 0 0 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - 0 0 -1 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 0 0 - 0 -1 0 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - -1 0 0 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - 0 0 -1 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - 1 1 1 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 1 - 1 0 0 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - -1 -1 -1 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - 0 0 1 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 0 1 0 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - 0 0 1 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - 0 1 0 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 1 0 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - -1 -1 -1 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 0 0 - 0 -1 0 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - 0 0 -1 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - 1 1 1 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - -1 0 0 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 -1 -1 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - 0 0 1 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - -1 -1 -1 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - 1 0 0 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - -1 -1 -1 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - 0 1 0 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 1 0 0 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - 0 0 1 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - 0 1 0 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - 1 0 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 0 0 1 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - -1 -1 -1 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 -1 - -1 0 0 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - 1 1 1 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 0 0 - 0 0 -1 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - 0 -1 0 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - 0 0 -1 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - 0 -1 0 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - -1 0 0 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 0 0 - 1 1 1 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - -F - - -F - - - 1 - - - 5.000000000000000E-001 - - - 1.000000000000000E-001 - - - 0.000000000000000E+000 - - -F - - - 5.000000000000000E-001 - - -F - - -F - - - 4.499999880790710E-001 - - - 5.500000119209290E-001 - - - 0.000000000000000E+000 - - - - - - 1.500000000000000E+001 - - - 1.200000000000000E+002 - - - 754 - - -F - - - - 16889 - - - - 5985 - - - - - -F - - -F - - -F - - -F - - - - - 0 - - - 1 - - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - -F - - - - -PBE - - -F - - -F - - - - - 4 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - -pbc - - - - -F - - -F - - -F - - - - - 3 - - - - - - - - - 0.000000000000000E+000 - - - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - - - - - - 3 - - - 1 - - -F - - - 8 - - - 4 - - - 8.000000000000000E+000 - - - - - 2.392072039090307E-001 - - - - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 2.500000000000000E-001 - - - - - - - - 3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001 - - - 1.000000000000000E+000 - - - - - - - - 0.000000000000000E+000 0.000000000000000E+000 -7.071067811865476E-001 - - - 7.500000000000000E-001 - - - - - - - - - 754 - - - - 749 - - - - - 754 - - - - - 740 - - - - diff --git a/tests/parsers/fixtures/pw/failed_interrupted_xml/data-file-schema.xml b/tests/parsers/fixtures/pw/failed_interrupted_xml/data-file-schema.xml new file mode 100644 index 000000000..422b421ea --- /dev/null +++ b/tests/parsers/fixtures/pw/failed_interrupted_xml/data-file-schema.xml @@ -0,0 +1,20 @@ + + + + + QEXSD_20.04.20 + XML file generated by PWSCF + This run was terminated on: 10:33: 2 10 Feb 2023 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + diff --git a/tests/parsers/fixtures/pw/failed_interrupted_xml/data-file.xml b/tests/parsers/fixtures/pw/failed_interrupted_xml/data-file.xml deleted file mode 100644 index 6ef85079d..000000000 --- a/tests/parsers/fixtures/pw/failed_interrupted_xml/data-file.xml +++ /dev/null @@ -1,48 +0,0 @@ - - - - - - -
- - -
- - -T - - -T - - -F - - -F - - -F - - -F - - - - -None - - -free - - - 7.255773225898359E+000 - - - 7.255773225898359E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - diff --git a/tests/parsers/fixtures/pw/failed_out_of_walltime/aiida.out b/tests/parsers/fixtures/pw/failed_out_of_walltime/aiida.out index 9b245b034..c5bcd923d 100644 --- a/tests/parsers/fixtures/pw/failed_out_of_walltime/aiida.out +++ b/tests/parsers/fixtures/pw/failed_out_of_walltime/aiida.out @@ -1,14 +1,18 @@ - Program PWSCF v.6.1 (svn rev. 13369) starts on 12Jun2019 at 12:30:36 + Program PWSCF v.6.6 starts on 10Feb2023 at 14:33:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Fft bands division: nmany = 1 Reading input from aiida.in Current dimensions of program PWSCF are: @@ -19,66 +23,71 @@ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW - Sum 859 433 127 16889 5985 965 + Sum 931 463 151 18763 6615 1139 bravais-lattice index = 0 - lattice parameter (alat) = 7.2558 a.u. - unit-cell volume = 270.1072 (a.u.)^3 + lattice parameter (alat) = 7.4989 a.u. + unit-cell volume = 298.1764 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 240.0000 Ry - convergence threshold = 1.0E-19 + convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + nstep = 50 + - celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(1)= 7.498875 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.707107 0.707107 0.000000 ) - a(2) = ( 0.707107 0.000000 0.707107 ) - a(3) = ( 0.000000 0.707107 0.707107 ) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.707107 0.707107 -0.707107 ) - b(2) = ( 0.707107 -0.707107 0.707107 ) - b(3) = ( -0.707107 0.707107 0.707107 ) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) PseudoPot. # 1 for Si read from file: ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) + Si 4.00 28.08500 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) s frac. trans. - isym = 1 identity + isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) @@ -89,18 +98,18 @@ ( 0.0000000 0.0000000 1.0000000 ) - isym = 2 180 deg rotation - cart. axis [0,0,1] + isym = 2 180 deg rotation - cart. axis [0,0,1] - cryst. s( 2) = ( -1 0 0 ) - ( -1 0 1 ) - ( -1 1 0 ) + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 3 180 deg rotation - cart. axis [0,1,0] + isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 0 -1 1 ) ( 0 -1 0 ) @@ -111,62 +120,62 @@ ( 0.0000000 0.0000000 -1.0000000 ) - isym = 4 180 deg rotation - cart. axis [1,0,0] + isym = 4 180 deg rotation - cart. axis [1,0,0] - cryst. s( 4) = ( 0 1 -1 ) - ( 1 0 -1 ) - ( 0 0 -1 ) + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 5 180 deg rotation - cart. axis [1,1,0] + isym = 5 180 deg rotation - cart. axis [1,1,0] - cryst. s( 5) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 6 180 deg rotation - cart. axis [1,-1,0] + isym = 6 180 deg rotation - cart. axis [1,-1,0] - cryst. s( 6) = ( -1 0 0 ) f =( -0.2500000 ) + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 7 90 deg rotation - cart. axis [0,0,-1] + isym = 7 90 deg rotation - cart. axis [0,0,-1] - cryst. s( 7) = ( 0 1 -1 ) f =( -0.2500000 ) + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 8 90 deg rotation - cart. axis [0,0,1] + isym = 8 90 deg rotation - cart. axis [0,0,1] - cryst. s( 8) = ( 0 -1 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 9 180 deg rotation - cart. axis [1,0,1] + isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) @@ -177,7 +186,7 @@ ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 10 180 deg rotation - cart. axis [-1,0,1] + isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) @@ -188,161 +197,161 @@ ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 11 90 deg rotation - cart. axis [0,1,0] + isym = 11 90 deg rotation - cart. axis [0,1,0] - cryst. s(11) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 12 90 deg rotation - cart. axis [0,-1,0] + isym = 12 90 deg rotation - cart. axis [0,-1,0] - cryst. s(12) = ( 0 0 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 13 180 deg rotation - cart. axis [0,1,1] + isym = 13 180 deg rotation - cart. axis [0,1,1] - cryst. s(13) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 14 180 deg rotation - cart. axis [0,1,-1] + isym = 14 180 deg rotation - cart. axis [0,1,-1] - cryst. s(14) = ( 0 -1 0 ) f =( -0.2500000 ) - ( -1 0 0 ) ( -0.2500000 ) + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 15 90 deg rotation - cart. axis [-1,0,0] + isym = 15 90 deg rotation - cart. axis [-1,0,0] - cryst. s(15) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 16 90 deg rotation - cart. axis [1,0,0] + isym = 16 90 deg rotation - cart. axis [1,0,0] - cryst. s(16) = ( 0 1 0 ) f =( -0.2500000 ) - ( 0 1 -1 ) ( -0.2500000 ) + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(17) = ( 0 1 0 ) - ( 0 0 1 ) + cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) + ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 18 120 deg rotation - cart. axis [-1,1,1] + isym = 18 120 deg rotation - cart. axis [-1,1,1] - cryst. s(18) = ( 0 -1 0 ) - ( 1 -1 0 ) + cryst. s(18) = ( 1 -1 0 ) ( 0 -1 1 ) + ( 0 -1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 19 120 deg rotation - cart. axis [1,1,-1] + isym = 19 120 deg rotation - cart. axis [1,1,-1] - cryst. s(19) = ( 1 0 -1 ) - ( 0 0 -1 ) - ( 0 1 -1 ) + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 20 120 deg rotation - cart. axis [1,-1,1] + isym = 20 120 deg rotation - cart. axis [1,-1,1] - cryst. s(20) = ( -1 0 1 ) - ( -1 1 0 ) - ( -1 0 0 ) + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 21 120 deg rotation - cart. axis [1,1,1] + isym = 21 120 deg rotation - cart. axis [1,1,1] - cryst. s(21) = ( 0 0 1 ) + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) ( 1 0 0 ) - ( 0 1 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 22 120 deg rotation - cart. axis [-1,1,-1] + isym = 22 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(22) = ( 0 0 -1 ) - ( 0 1 -1 ) - ( 1 0 -1 ) + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 23 120 deg rotation - cart. axis [1,-1,-1] + isym = 23 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(23) = ( -1 1 0 ) - ( -1 0 0 ) - ( -1 0 1 ) + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 24 120 deg rotation - cart. axis [-1,-1,1] + isym = 24 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(24) = ( 1 -1 0 ) + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) ( 0 -1 1 ) - ( 0 -1 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 25 inversion + isym = 25 inversion cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) @@ -353,18 +362,18 @@ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] - cryst. s(26) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) @@ -375,62 +384,62 @@ ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] - cryst. s(28) = ( 0 -1 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] - cryst. s(29) = ( -1 0 0 ) - ( -1 1 0 ) - ( -1 0 1 ) + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] - cryst. s(30) = ( 1 0 0 ) + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) ( 0 0 1 ) - ( 0 1 0 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] - cryst. s(31) = ( 0 -1 1 ) + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) ( 1 -1 0 ) - ( 0 -1 0 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] - cryst. s(32) = ( 0 1 -1 ) - ( 0 0 -1 ) - ( 1 0 -1 ) + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 1 -1 0 ) ( 0 -1 0 ) @@ -441,7 +450,7 @@ ( -1.0000000 0.0000000 0.0000000 ) - isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) @@ -452,66 +461,66 @@ ( 1.0000000 0.0000000 0.0000000 ) - isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] - cryst. s(35) = ( -1 1 0 ) - ( -1 0 1 ) - ( -1 0 0 ) + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] - cryst. s(36) = ( 0 0 -1 ) - ( 1 0 -1 ) - ( 0 1 -1 ) + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] - cryst. s(37) = ( 1 0 -1 ) - ( 0 1 -1 ) - ( 0 0 -1 ) + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] - cryst. s(38) = ( 0 1 0 ) - ( 1 0 0 ) + cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) + ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] - cryst. s(39) = ( -1 0 1 ) - ( -1 0 0 ) - ( -1 1 0 ) + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] - cryst. s(40) = ( 0 -1 0 ) - ( 0 -1 1 ) + cryst. s(40) = ( 0 -1 1 ) ( 1 -1 0 ) + ( 0 -1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) @@ -520,86 +529,86 @@ isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(41) = ( 0 -1 0 ) f =( -0.2500000 ) - ( 0 0 -1 ) ( -0.2500000 ) + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] - cryst. s(42) = ( 0 1 0 ) f =( -0.2500000 ) - ( -1 1 0 ) ( -0.2500000 ) + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] - cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] - cryst. s(44) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] - cryst. s(45) = ( 0 0 -1 ) f =( -0.2500000 ) + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(46) = ( 0 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(47) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 ) + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) @@ -609,7 +618,7 @@ Cartesian axes site n. atom positions (alat units) - 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 1 Si tau( 1) = ( -0.0000000 -0.0000000 -0.0000000 ) 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) Crystallographic axes @@ -621,215 +630,153 @@ number of k points= 3 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3535534 -0.3535534 -0.3535534), wk = 1.0000000 - k( 3) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.7500000 + k( 2) = ( -0.3535534 -0.3535534 0.3535534), wk = 1.0000000 + k( 3) = ( -0.7071068 0.0000000 0.0000000), wk = 0.7500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 - Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) + Dense grid: 18763 G-vectors FFT dimensions: ( 40, 40, 40) - Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25) + Smooth grid: 6615 G-vectors FFT dimensions: ( 32, 32, 32) - Estimated max dynamical RAM per process > 10.86MB + Dynamical RAM for wfc: 0.05 MB - Initial potential from superposition of free atoms + Dynamical RAM for wfc (w. buffer): 0.20 MB - starting charge 7.99888, renormalised to 8.00000 - Starting wfc are 8 randomized atomic wfcs + Dynamical RAM for str. fact: 0.29 MB - total cpu time spent up to now is 0.8 secs + Dynamical RAM for local pot: 0.00 MB - per-process dynamical memory: 20.0 Mb + Dynamical RAM for nlocal pot: 0.45 MB - Self-consistent Calculation + Dynamical RAM for qrad: 2.49 MB - iteration # 1 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.00E-02, avg # of iterations = 2.0 + Dynamical RAM for rho,v,vnew: 2.32 MB - total cpu time spent up to now is 1.1 secs - - total energy = -22.64340821 Ry - Harris-Foulkes estimate = -22.67223092 Ry - estimated scf accuracy < 0.10529730 Ry - - iteration # 2 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.32E-03, avg # of iterations = 1.0 - - total cpu time spent up to now is 1.3 secs + Dynamical RAM for rhoin: 0.77 MB - total energy = -22.64972429 Ry - Harris-Foulkes estimate = -22.65005091 Ry - estimated scf accuracy < 0.00535578 Ry + Dynamical RAM for rho*nmix: 4.58 MB - iteration # 3 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 6.69E-05, avg # of iterations = 3.0 + Dynamical RAM for G-vectors: 1.12 MB - total cpu time spent up to now is 1.5 secs + Dynamical RAM for h,s,v(r/c): 0.00 MB - total energy = -22.65168183 Ry - Harris-Foulkes estimate = -22.65176063 Ry - estimated scf accuracy < 0.00032274 Ry + Dynamical RAM for : 0.00 MB - iteration # 4 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 4.03E-06, avg # of iterations = 2.0 + Dynamical RAM for psi: 0.10 MB - total cpu time spent up to now is 1.7 secs + Dynamical RAM for hpsi: 0.10 MB - total energy = -22.65166000 Ry - Harris-Foulkes estimate = -22.65180752 Ry - estimated scf accuracy < 0.00030752 Ry + Dynamical RAM for spsi: 0.10 MB - iteration # 5 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 3.84E-06, avg # of iterations = 1.3 + Dynamical RAM for wfcinit/wfcrot: 0.20 MB - total cpu time spent up to now is 1.9 secs + Dynamical RAM for addusdens: 53.82 MB - total energy = -22.65168764 Ry - Harris-Foulkes estimate = -22.65168733 Ry - estimated scf accuracy < 0.00000054 Ry + Dynamical RAM for addusforce: 54.55 MB - iteration # 6 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 6.74E-09, avg # of iterations = 4.3 + Dynamical RAM for addusstress: 57.55 MB - total cpu time spent up to now is 2.2 secs + Estimated static dynamical RAM per process > 15.25 MB - total energy = -22.65168888 Ry - Harris-Foulkes estimate = -22.65168949 Ry - estimated scf accuracy < 0.00000126 Ry + Estimated max dynamical RAM per process > 72.79 MB - iteration # 7 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 6.74E-09, avg # of iterations = 2.0 - - total cpu time spent up to now is 2.4 secs - - total energy = -22.65168902 Ry - Harris-Foulkes estimate = -22.65168903 Ry - estimated scf accuracy < 0.00000004 Ry - - iteration # 8 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 5.21E-10, avg # of iterations = 2.0 - - total cpu time spent up to now is 2.6 secs - - total energy = -22.65168903 Ry - Harris-Foulkes estimate = -22.65168903 Ry - estimated scf accuracy < 3.7E-10 Ry - - iteration # 9 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 4.64E-12, avg # of iterations = 4.3 - - total cpu time spent up to now is 2.8 secs - - total energy = -22.65168903 Ry - Harris-Foulkes estimate = -22.65168903 Ry - estimated scf accuracy < 2.3E-10 Ry + Initial potential from superposition of free atoms - iteration # 10 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 2.87E-12, avg # of iterations = 2.0 + starting charge 7.99888, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs - total cpu time spent up to now is 3.0 secs + total cpu time spent up to now is 1.1 secs - total energy = -22.65168903 Ry - Harris-Foulkes estimate = -22.65168903 Ry - estimated scf accuracy < 2.1E-11 Ry + Self-consistent Calculation - iteration # 11 ecut= 30.00 Ry beta=0.70 + iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 2.58E-13, avg # of iterations = 2.0 + ethr = 1.00E-02, avg # of iterations = 2.0 - total cpu time spent up to now is 3.2 secs + total cpu time spent up to now is 1.3 secs - total energy = -22.65168903 Ry - Harris-Foulkes estimate = -22.65168903 Ry - estimated scf accuracy < 1.5E-14 Ry + total energy = -22.65433890 Ry + estimated scf accuracy < 0.08447139 Ry - iteration # 12 ecut= 30.00 Ry beta=0.70 + iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.00E-13, avg # of iterations = 1.0 - - total cpu time spent up to now is 3.4 secs - - total energy = -22.65168903 Ry - Harris-Foulkes estimate = -22.65168903 Ry - estimated scf accuracy < 2.9E-15 Ry Maximum CPU time exceeded - max_seconds = 3.00 - elapsed seconds = 3.16 - Calculation stopped in scf loop at iteration # 12 + max_seconds = 1.00 + elapsed seconds = 1.00 + Calculation stopped in k-point loop, point # 2 + Calculation stopped in scf loop at iteration # 1 - Writing output data file aiida.save + Writing output data file ./out/aiida.save/ - init_run : 0.59s CPU 0.62s WALL ( 1 calls) - electrons : 2.04s CPU 2.54s WALL ( 1 calls) + init_run : 0.76s CPU 0.83s WALL ( 1 calls) + electrons : 0.14s CPU 0.17s WALL ( 1 calls) Called by init_run: - wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 3 calls) - wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 3 calls) - potinit : 0.04s CPU 0.04s WALL ( 1 calls) + wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 3 calls) + potinit : 0.16s CPU 0.18s WALL ( 1 calls) + hinit0 : 0.55s CPU 0.59s WALL ( 1 calls) Called by electrons: - c_bands : 0.31s CPU 0.34s WALL ( 12 calls) - sum_band : 0.78s CPU 1.02s WALL ( 12 calls) - v_of_rho : 0.39s CPU 0.41s WALL ( 13 calls) - v_h : 0.00s CPU 0.02s WALL ( 13 calls) - v_xc : 0.39s CPU 0.39s WALL ( 13 calls) - newd : 0.59s CPU 0.80s WALL ( 13 calls) - mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) + c_bands : 0.03s CPU 0.03s WALL ( 2 calls) + sum_band : 0.03s CPU 0.05s WALL ( 1 calls) + v_of_rho : 0.05s CPU 0.06s WALL ( 2 calls) + v_h : 0.00s CPU 0.00s WALL ( 2 calls) + v_xc : 0.05s CPU 0.05s WALL ( 2 calls) + newd : 0.08s CPU 0.09s WALL ( 2 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: - init_us_2 : 0.03s CPU 0.03s WALL ( 75 calls) - cegterg : 0.27s CPU 0.29s WALL ( 36 calls) + init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls) + cegterg : 0.02s CPU 0.02s WALL ( 5 calls) Called by sum_band: - sum_band:bec : 0.00s CPU 0.00s WALL ( 36 calls) - addusdens : 0.59s CPU 0.81s WALL ( 12 calls) + sum_band:wei : 0.00s CPU 0.00s WALL ( 1 calls) + sum_band:loo : 0.00s CPU 0.00s WALL ( 1 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 3 calls) + sum_band:ini : 0.00s CPU 0.00s WALL ( 3 calls) + sum_band:cal : 0.00s CPU 0.00s WALL ( 3 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 3 calls) + addusdens : 0.02s CPU 0.05s WALL ( 1 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 1 calls) + addusd:dgemm : 0.00s CPU 0.02s WALL ( 1 calls) + addusd:qvan2 : 0.02s CPU 0.02s WALL ( 1 calls) Called by *egterg: - h_psi : 0.23s CPU 0.27s WALL ( 120 calls) - s_psi : 0.01s CPU 0.02s WALL ( 120 calls) - g_psi : 0.00s CPU 0.00s WALL ( 81 calls) - cdiaghg : 0.01s CPU 0.00s WALL ( 117 calls) - cegterg:over : 0.01s CPU 0.01s WALL ( 81 calls) - cegterg:upda : 0.01s CPU 0.00s WALL ( 81 calls) - cegterg:last : 0.01s CPU 0.00s WALL ( 40 calls) + cdiaghg : 0.00s CPU 0.00s WALL ( 14 calls) + cegterg:over : 0.00s CPU 0.00s WALL ( 9 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 9 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 9 calls) + h_psi : 0.02s CPU 0.02s WALL ( 17 calls) + s_psi : 0.00s CPU 0.00s WALL ( 17 calls) + g_psi : 0.00s CPU 0.00s WALL ( 9 calls) Called by h_psi: - h_psi:pot : 0.23s CPU 0.27s WALL ( 120 calls) - h_psi:calbec : 0.01s CPU 0.02s WALL ( 120 calls) - vloc_psi : 0.21s CPU 0.23s WALL ( 120 calls) - add_vuspsi : 0.01s CPU 0.02s WALL ( 120 calls) + h_psi:calbec : 0.00s CPU 0.00s WALL ( 17 calls) + vloc_psi : 0.01s CPU 0.02s WALL ( 17 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 17 calls) General routines - calbec : 0.01s CPU 0.03s WALL ( 156 calls) - fft : 0.16s CPU 0.20s WALL ( 206 calls) - ffts : 0.02s CPU 0.01s WALL ( 25 calls) - fftw : 0.22s CPU 0.24s WALL ( 1032 calls) - interpolate : 0.04s CPU 0.04s WALL ( 25 calls) - davcio : 0.00s CPU 0.00s WALL ( 21 calls) + calbec : 0.00s CPU 0.00s WALL ( 20 calls) + fft : 0.03s CPU 0.03s WALL ( 26 calls) + ffts : 0.00s CPU 0.00s WALL ( 3 calls) + fftw : 0.01s CPU 0.01s WALL ( 158 calls) + interpolate : 0.00s CPU 0.00s WALL ( 2 calls) + davcio : 0.00s CPU 0.00s WALL ( 5 calls) Parallel routines - fft_scatter : 0.02s CPU 0.03s WALL ( 1263 calls) - PWSCF : 2.89s CPU 3.42s WALL + PWSCF : 1.19s CPU 1.32s WALL - This run was terminated on: 12:30:39 12Jun2019 + This run was terminated on: 14:33:46 10Feb2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/parsers/fixtures/pw/failed_out_of_walltime/data-file-schema.xml b/tests/parsers/fixtures/pw/failed_out_of_walltime/data-file-schema.xml new file mode 100644 index 000000000..a29da3bc8 --- /dev/null +++ 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- - -
- - -F - - -T - - -F - - -F - - -F - - -F - - - - -None - - -free - - - 7.255773225898359E+000 - - - 7.255773225898359E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - - - - - 5.130606450784521E+000 5.130606450784521E+000 0.000000000000000E+000 - - - 5.130606450784521E+000 0.000000000000000E+000 5.130606450784521E+000 - - - 0.000000000000000E+000 5.130606450784521E+000 5.130606450784521E+000 - - - - - - 7.071067811865476E-001 7.071067811865476E-001 -7.071067811865476E-001 - - - 7.071067811865476E-001 -7.071067811865476E-001 7.071067811865476E-001 - - --7.071067811865476E-001 7.071067811865476E-001 7.071067811865476E-001 - - - - - - 2 - - - 1 - - - - -Si - - - 2.808550000000000E+001 - - -Si.pbe-n-rrkjus_psl.1.0.0.UPF - - - -./pseudo/ - - - - - - - - 48 - - - 48 - - -T - - -F - - -T - - -F - - - 2 - - - - - - 1 0 0 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 0 0 1 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - -1 -1 -1 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - 1 0 0 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 1 1 - 0 -1 0 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 0 0 - 0 0 -1 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - 1 1 1 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - -1 0 0 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 0 0 - 1 1 1 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - 0 -1 0 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - -1 0 0 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - 0 0 -1 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 0 0 - 0 -1 0 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - -1 0 0 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - 0 0 -1 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - 1 1 1 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 1 - 1 0 0 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - -1 -1 -1 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - 0 0 1 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 0 1 0 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - 0 0 1 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - 0 1 0 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 1 0 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - -1 -1 -1 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 0 0 - 0 -1 0 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - 0 0 -1 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - 1 1 1 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - -1 0 0 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 -1 -1 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - 0 0 1 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - -1 -1 -1 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - 1 0 0 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - -1 -1 -1 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - 0 1 0 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 1 0 0 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - 0 0 1 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - 0 1 0 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - 1 0 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 0 0 1 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - -1 -1 -1 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 -1 - -1 0 0 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - 1 1 1 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 0 0 - 0 0 -1 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - 0 -1 0 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - 0 0 -1 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - 0 -1 0 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - -1 0 0 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 0 0 - 1 1 1 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - -F - - -F - - - 1 - - - 5.000000000000000E-001 - - - 1.000000000000000E-001 - - - 0.000000000000000E+000 - - -F - - - 5.000000000000000E-001 - - -F - - -F - - - 4.499999880790710E-001 - - - 5.500000119209290E-001 - - - 0.000000000000000E+000 - - - - - - 1.500000000000000E+001 - - - 1.200000000000000E+002 - - - 754 - - -F - - - - 16889 - - - - 5985 - - - - - -F - - -F - - -F - - -F - - - - - 0 - - - 1 - - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - -F - - - - -PBE - - -F - - -F - - - - - 4 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - -pbc - - - - -F - - -F - - -F - - - - - 3 - - - - - - - - - 0.000000000000000E+000 - - - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - - - - - - 3 - - - 1 - - -F - - - 8 - - - 4 - - - 8.000000000000000E+000 - - - - - 2.391025198125510E-001 - - - - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 2.500000000000000E-001 - - - - - - - - 3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001 - - - 1.000000000000000E+000 - - - - - - - - 0.000000000000000E+000 0.000000000000000E+000 -7.071067811865476E-001 - - - 7.500000000000000E-001 - - - - - - - - - 754 - - - - 749 - - - - - 754 - - - - - 740 - - - - diff --git a/tests/parsers/fixtures/pw/failed_out_of_walltime_interrupted/aiida.out b/tests/parsers/fixtures/pw/failed_out_of_walltime_interrupted/aiida.out index 857285d9e..7598dcb6e 100644 --- a/tests/parsers/fixtures/pw/failed_out_of_walltime_interrupted/aiida.out +++ b/tests/parsers/fixtures/pw/failed_out_of_walltime_interrupted/aiida.out @@ -1,15 +1,715 @@ - Program PWSCF v.6.1 (svn rev. 13369) starts on 12Jun2019 at 12:30:36 - [CONTENT REMOVED] + Program PWSCF v.6.6 starts on 10Feb2023 at 14:33:44 - total energy = -22.65168903 Ry - Harris-Foulkes estimate = -22.65168903 Ry - estimated scf accuracy < 2.9E-15 Ry + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Fft bands division: nmany = 1 + Reading input from aiida.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 931 463 151 18763 6615 1139 + + + + bravais-lattice index = 0 + lattice parameter (alat) = 7.4989 a.u. + unit-cell volume = 298.1764 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 30.0000 Ry + charge density cutoff = 240.0000 Ry + convergence threshold = 1.0E-06 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 7.498875 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) + + + PseudoPot. # 1 for Si read from file: + ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF + MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 + Pseudo is Ultrasoft + core correction, Zval = 4.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Si 4.00 28.08500 Si( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( 0 -1 1 ) + ( 0 -1 0 ) + ( 1 -1 0 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 9 180 deg rotation - cart. axis [1,0,1] + + cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 10 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 11 90 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 12 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 13 180 deg rotation - cart. axis [0,1,1] + + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 14 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 15 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 16 90 deg rotation - cart. axis [1,0,0] + + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(17) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 18 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(18) = ( 1 -1 0 ) + ( 0 -1 1 ) + ( 0 -1 0 ) + + cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 19 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) + + cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 20 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) + + cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 21 120 deg rotation - cart. axis [1,1,1] + + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 22 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) + + cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 23 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) + + cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 24 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) + ( 0 -1 1 ) + + cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 25 inversion + + cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) + ( 1 -1 0 ) + + cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) + + cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + + cryst. s(33) = ( 1 -1 0 ) + ( 0 -1 0 ) + ( 0 -1 1 ) + + cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(34) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) + + cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) + + cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) + + cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(38) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) + + cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + + cryst. s(40) = ( 0 -1 1 ) + ( 1 -1 0 ) + ( 0 -1 0 ) + + cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( -0.0000000 -0.0000000 -0.0000000 ) + 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 3 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( -0.3535534 -0.3535534 0.3535534), wk = 1.0000000 + k( 3) = ( -0.7071068 0.0000000 0.0000000), wk = 0.7500000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 + k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 + + Dense grid: 18763 G-vectors FFT dimensions: ( 40, 40, 40) + + Smooth grid: 6615 G-vectors FFT dimensions: ( 32, 32, 32) + + Dynamical RAM for wfc: 0.05 MB + + Dynamical RAM for wfc (w. buffer): 0.20 MB + + Dynamical RAM for str. fact: 0.29 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.45 MB + + Dynamical RAM for qrad: 2.49 MB + + Dynamical RAM for rho,v,vnew: 2.32 MB + + Dynamical RAM for rhoin: 0.77 MB + + Dynamical RAM for rho*nmix: 4.58 MB + + Dynamical RAM for G-vectors: 1.12 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.10 MB + + Dynamical RAM for hpsi: 0.10 MB + + Dynamical RAM for spsi: 0.10 MB + + Dynamical RAM for wfcinit/wfcrot: 0.20 MB + + Dynamical RAM for addusdens: 53.82 MB + + Dynamical RAM for addusforce: 54.55 MB + + Dynamical RAM for addusstress: 57.55 MB + + Estimated static dynamical RAM per process > 15.25 MB + + Estimated max dynamical RAM per process > 72.79 MB + + Initial potential from superposition of free atoms + + starting charge 7.99888, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 1.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.3 secs + + total energy = -22.65433890 Ry + estimated scf accuracy < 0.08447139 Ry + + iteration # 2 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap Maximum CPU time exceeded - max_seconds = 3.00 - elapsed seconds = 3.16 - Calculation stopped in scf loop at iteration # 12 + max_seconds = 1.00 + elapsed seconds = 1.00 + Calculation stopped in k-point loop, point # 2 + Calculation stopped in scf loop at iteration # 1 - Writing output data file aiida.save + Writing output data file ./out/aiida.save/ diff --git a/tests/parsers/fixtures/pw/failed_out_of_walltime_interrupted/data-file-schema.xml b/tests/parsers/fixtures/pw/failed_out_of_walltime_interrupted/data-file-schema.xml new file mode 100644 index 000000000..a29da3bc8 --- /dev/null +++ b/tests/parsers/fixtures/pw/failed_out_of_walltime_interrupted/data-file-schema.xml @@ -0,0 +1,838 @@ + + + + + QEXSD_20.04.20 + XML file generated by PWSCF + This run was terminated on: 14:33:46 10 Feb 2023 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + vc-relax + from_scratch + aiida + ./pseudo/ + ./out/ + false + false + true + low + 1 + 50 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + + 2.808500000000000e1 + Si.pbe-n-rrkjus_psl.1.0.0.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 2.651252602896332e0 2.651252602896332e0 2.651252602896332e0 + + + 0.000000000000000e0 5.302505205414719e0 5.302505205414719e0 + 5.302505205414719e0 0.000000000000000e0 5.302505205414719e0 + 5.302505205414719e0 5.302505205414719e0 0.000000000000000e0 + + + + PBE + + + false + false + false + + + 0.000000000000000e0 + fixed + + + false + 1.500000000000000e1 + 1.200000000000000e2 + + + davidson + plain + 7.000000000000000e-1 + 5.000000000000000e-7 + 8 + 100 + false + false + false + false + 0.000000000000000e0 + false + 20 + 20 + + + Monkhorst-Pack + + + bfgs + 1.000000000000000e2 + false + false + + 1 + 1.000000000000000e-4 + 8.000000000000000e-1 + 5.000000000000000e-1 + 1.000000000000000e-2 + 5.000000000000000e-1 + + + + bfgs + 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-7.071067811865476e-1 + + + + PBE + + + false + false + false + 0.000000000000000e0 + 0.000000000000000e0 + false + + + -1.132716945232769e1 + 9.542341747375813e-2 + 6.301364771070484e-1 + -3.296996351787619e0 + -6.117175766685409e0 + -8.127174362289974e0 + + + false + false + false + 4 + 8.000000000000000e0 + 8 + false + 1.754849982627778e-1 + 1.970909193031811e-1 + + Monkhorst-Pack + + 3 + fixed + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 869 + + -2.197998325113557e-1 1.969315887905699e-1 1.969609271029602e-1 1.970909193031811e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + -3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1 + 832 + + -1.423199953791052e-1 -4.455798413067797e-2 1.555392146648053e-1 1.555837749430678e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + -7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0 + 806 + + -9.972798364471124e-2 -9.970571174412747e-2 8.326092835606039e-2 8.332641733128559e-2 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + + 0 + + + 1.191347000000000e0 + 1.321259975433350e0 + + + 1.406060000000000e-1 + 1.727290153503418e-1 + + + + diff --git a/tests/parsers/fixtures/pw/failed_scf_not_converged/aiida.out b/tests/parsers/fixtures/pw/failed_scf_not_converged/aiida.out index b6d89cb10..dfbd0f180 100644 --- a/tests/parsers/fixtures/pw/failed_scf_not_converged/aiida.out +++ b/tests/parsers/fixtures/pw/failed_scf_not_converged/aiida.out @@ -1,14 +1,18 @@ - Program PWSCF v.6.1 (svn rev. 13369) starts on 7Jun2019 at 17:14: 0 + Program PWSCF v.6.6 starts on 10Feb2023 at 12:38:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Fft bands division: nmany = 1 Reading input from aiida.in Current dimensions of program PWSCF are: @@ -19,6 +23,8 @@ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead G-vector sticks info -------------------- @@ -39,705 +45,180 @@ convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.707107 0.707107 0.000000 ) - a(2) = ( 0.707107 0.000000 0.707107 ) - a(3) = ( 0.000000 0.707107 0.707107 ) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.707107 0.707107 -0.707107 ) - b(2) = ( 0.707107 -0.707107 0.707107 ) - b(3) = ( -0.707107 0.707107 0.707107 ) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) PseudoPot. # 1 for Si read from file: ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) - - 48 Sym. Ops., with inversion, found (24 have fractional translation) - - - s frac. trans. - - isym = 1 identity - - cryst. s( 1) = ( 1 0 0 ) - ( 0 1 0 ) - ( 0 0 1 ) - - cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 1.0000000 0.0000000 ) - ( 0.0000000 0.0000000 1.0000000 ) - - - isym = 2 180 deg rotation - cart. axis [0,0,1] - - cryst. s( 2) = ( -1 0 0 ) - ( -1 0 1 ) - ( -1 1 0 ) - - cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 -1.0000000 0.0000000 ) - ( 0.0000000 0.0000000 1.0000000 ) - - - isym = 3 180 deg rotation - cart. axis [0,1,0] - - cryst. s( 3) = ( 0 -1 1 ) - ( 0 -1 0 ) - ( 1 -1 0 ) - - cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 1.0000000 0.0000000 ) - ( 0.0000000 0.0000000 -1.0000000 ) - - - isym = 4 180 deg rotation - cart. axis [1,0,0] - - cryst. s( 4) = ( 0 1 -1 ) - ( 1 0 -1 ) - ( 0 0 -1 ) - - cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 -1.0000000 0.0000000 ) - ( 0.0000000 0.0000000 -1.0000000 ) - - - isym = 5 180 deg rotation - cart. axis [1,1,0] - - cryst. s( 5) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - - cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - - - isym = 6 180 deg rotation - cart. axis [1,-1,0] - - cryst. s( 6) = ( -1 0 0 ) f =( -0.2500000 ) - ( 0 0 -1 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) - - cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - - - isym = 7 90 deg rotation - cart. axis [0,0,-1] - - cryst. s( 7) = ( 0 1 -1 ) f =( -0.2500000 ) - ( -1 1 0 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) - - cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - - - isym = 8 90 deg rotation - cart. axis [0,0,1] - - cryst. s( 8) = ( 0 -1 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - - cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - - - isym = 9 180 deg rotation - cart. axis [1,0,1] - - cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) - ( 0 1 -1 ) ( -0.2500000 ) - - cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - - - isym = 10 180 deg rotation - cart. axis [-1,0,1] - - cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) - ( -1 0 0 ) ( -0.2500000 ) - - cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - - - isym = 11 90 deg rotation - cart. axis [0,1,0] - - cryst. s(11) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - - cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - - - isym = 12 90 deg rotation - cart. axis [0,-1,0] - - cryst. s(12) = ( 0 0 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - - cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - - - isym = 13 180 deg rotation - cart. axis [0,1,1] - - cryst. s(13) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - - cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - - - isym = 14 180 deg rotation - cart. axis [0,1,-1] - - cryst. s(14) = ( 0 -1 0 ) f =( -0.2500000 ) - ( -1 0 0 ) ( -0.2500000 ) - ( 0 0 -1 ) ( -0.2500000 ) - - cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - - - isym = 15 90 deg rotation - cart. axis [-1,0,0] - - cryst. s(15) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - - cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - - - isym = 16 90 deg rotation - cart. axis [1,0,0] - - cryst. s(16) = ( 0 1 0 ) f =( -0.2500000 ) - ( 0 1 -1 ) ( -0.2500000 ) - ( -1 1 0 ) ( -0.2500000 ) - - cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - - - isym = 17 120 deg rotation - cart. axis [-1,-1,-1] - - cryst. s(17) = ( 0 1 0 ) - ( 0 0 1 ) - ( 1 0 0 ) - - cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) - ( 0.0000000 0.0000000 1.0000000 ) - ( 1.0000000 0.0000000 0.0000000 ) - - - isym = 18 120 deg rotation - cart. axis [-1,1,1] - - cryst. s(18) = ( 0 -1 0 ) - ( 1 -1 0 ) - ( 0 -1 1 ) - - cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) - ( 0.0000000 0.0000000 1.0000000 ) - ( -1.0000000 0.0000000 0.0000000 ) - - - isym = 19 120 deg rotation - cart. axis [1,1,-1] - - cryst. s(19) = ( 1 0 -1 ) - ( 0 0 -1 ) - ( 0 1 -1 ) - - cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) - ( 0.0000000 0.0000000 -1.0000000 ) - ( -1.0000000 0.0000000 0.0000000 ) - - - isym = 20 120 deg rotation - cart. axis [1,-1,1] - - cryst. s(20) = ( -1 0 1 ) - ( -1 1 0 ) - ( -1 0 0 ) - - cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) - ( 0.0000000 0.0000000 -1.0000000 ) - ( 1.0000000 0.0000000 0.0000000 ) - - - isym = 21 120 deg rotation - cart. axis [1,1,1] - - cryst. s(21) = ( 0 0 1 ) - ( 1 0 0 ) - ( 0 1 0 ) - - cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) - ( 1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 1.0000000 0.0000000 ) - - - isym = 22 120 deg rotation - cart. axis [-1,1,-1] - - cryst. s(22) = ( 0 0 -1 ) - ( 0 1 -1 ) - ( 1 0 -1 ) - - cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) - ( -1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 -1.0000000 0.0000000 ) - - - isym = 23 120 deg rotation - cart. axis [1,-1,-1] - - cryst. s(23) = ( -1 1 0 ) - ( -1 0 0 ) - ( -1 0 1 ) - - cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) - ( -1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 1.0000000 0.0000000 ) - + Si 4.00 28.08500 Si( 1.00) +# CONTENT REMOVED - isym = 24 120 deg rotation - cart. axis [-1,-1,1] - - cryst. s(24) = ( 1 -1 0 ) - ( 0 -1 1 ) - ( 0 -1 0 ) - - cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) - ( 1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 -1.0000000 0.0000000 ) - - - isym = 25 inversion - - cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) - ( 0 0 -1 ) ( -0.2500000 ) - - cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - - - isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] - - cryst. s(26) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - - cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - - - isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] - - cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) - ( -1 1 0 ) ( -0.2500000 ) - - cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - - - isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] - - cryst. s(28) = ( 0 -1 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - - cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - - - isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] - - cryst. s(29) = ( -1 0 0 ) - ( -1 1 0 ) - ( -1 0 1 ) - - cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) - ( -1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 0.0000000 1.0000000 ) - - - isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] - - cryst. s(30) = ( 1 0 0 ) - ( 0 0 1 ) - ( 0 1 0 ) - - cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) - ( 1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 0.0000000 1.0000000 ) - - - isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] - - cryst. s(31) = ( 0 -1 1 ) - ( 1 -1 0 ) - ( 0 -1 0 ) - - cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) - ( 1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 0.0000000 -1.0000000 ) - - - isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] - - cryst. s(32) = ( 0 1 -1 ) - ( 0 0 -1 ) - ( 1 0 -1 ) - - cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) - ( -1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 0.0000000 -1.0000000 ) - - - isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] - - cryst. s(33) = ( 1 -1 0 ) - ( 0 -1 0 ) - ( 0 -1 1 ) - - cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) - ( 0.0000000 1.0000000 0.0000000 ) - ( -1.0000000 0.0000000 0.0000000 ) - - - isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] - - cryst. s(34) = ( 0 0 1 ) - ( 0 1 0 ) - ( 1 0 0 ) - - cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) - ( 0.0000000 1.0000000 0.0000000 ) - ( 1.0000000 0.0000000 0.0000000 ) - - - isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] - - cryst. s(35) = ( -1 1 0 ) - ( -1 0 1 ) - ( -1 0 0 ) - - cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) - ( 0.0000000 -1.0000000 0.0000000 ) - ( 1.0000000 0.0000000 0.0000000 ) - - - isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] - - cryst. s(36) = ( 0 0 -1 ) - ( 1 0 -1 ) - ( 0 1 -1 ) - - cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) - ( 0.0000000 -1.0000000 0.0000000 ) - ( -1.0000000 0.0000000 0.0000000 ) - - - isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] - - cryst. s(37) = ( 1 0 -1 ) - ( 0 1 -1 ) - ( 0 0 -1 ) - - cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 0.0000000 -1.0000000 ) - ( 0.0000000 -1.0000000 0.0000000 ) - - - isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] - - cryst. s(38) = ( 0 1 0 ) - ( 1 0 0 ) - ( 0 0 1 ) - - cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 0.0000000 1.0000000 ) - ( 0.0000000 1.0000000 0.0000000 ) - - - isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] - - cryst. s(39) = ( -1 0 1 ) - ( -1 0 0 ) - ( -1 1 0 ) - - cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 0.0000000 -1.0000000 ) - ( 0.0000000 1.0000000 0.0000000 ) - - - isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] - - cryst. s(40) = ( 0 -1 0 ) - ( 0 -1 1 ) - ( 1 -1 0 ) - - cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 0.0000000 1.0000000 ) - ( 0.0000000 -1.0000000 0.0000000 ) - - - isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] - - cryst. s(41) = ( 0 -1 0 ) f =( -0.2500000 ) - ( 0 0 -1 ) ( -0.2500000 ) - ( -1 0 0 ) ( -0.2500000 ) - - cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - - - isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] - - cryst. s(42) = ( 0 1 0 ) f =( -0.2500000 ) - ( -1 1 0 ) ( -0.2500000 ) - ( 0 1 -1 ) ( -0.2500000 ) - - cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - - - isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] - - cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - - cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - - - isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] - - cryst. s(44) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - - cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - - - isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] - - cryst. s(45) = ( 0 0 -1 ) f =( -0.2500000 ) - ( -1 0 0 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) - - cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - - - isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) - cryst. s(46) = ( 0 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + Smooth grid: 5985 G-vectors FFT dimensions: ( 32, 32, 32) - cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + Dynamical RAM for wfc: 0.05 MB + Dynamical RAM for wfc (w. buffer): 0.18 MB - isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + Dynamical RAM for str. fact: 0.26 MB - cryst. s(47) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + Dynamical RAM for local pot: 0.00 MB - cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + Dynamical RAM for nlocal pot: 0.41 MB + Dynamical RAM for qrad: 1.24 MB - isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + Dynamical RAM for rho,v,vnew: 1.84 MB - cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 ) - ( 0 1 -1 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) + Dynamical RAM for rhoin: 0.61 MB - cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + Dynamical RAM for rho*nmix: 4.12 MB + Dynamical RAM for G-vectors: 1.01 MB - Cartesian axes + Dynamical RAM for h,s,v(r/c): 0.00 MB - site n. atom positions (alat units) - 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) + Dynamical RAM for : 0.00 MB - Crystallographic axes + Dynamical RAM for psi: 0.09 MB - site n. atom positions (cryst. coord.) - 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + Dynamical RAM for hpsi: 0.09 MB - number of k points= 3 - cart. coord. in units 2pi/alat - k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3535534 -0.3535534 -0.3535534), wk = 1.0000000 - k( 3) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.7500000 + Dynamical RAM for spsi: 0.09 MB - cryst. coord. - k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 - k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 + Dynamical RAM for wfcinit/wfcrot: 0.18 MB - Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) + Dynamical RAM for addusdens: 48.45 MB - Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25) + Estimated static dynamical RAM per process > 11.98 MB - Estimated max dynamical RAM per process > 10.86MB + Estimated max dynamical RAM per process > 60.43 MB Initial potential from superposition of free atoms starting charge 7.99888, renormalised to 8.00000 - Starting wfc are 8 randomized atomic wfcs + Starting wfcs are 8 randomized atomic wfcs - total cpu time spent up to now is 0.9 secs - - per-process dynamical memory: 20.0 Mb + total cpu time spent up to now is 0.6 secs Self-consistent Calculation - iteration # 1 ecut= 30.00 Ry beta=0.70 + iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 - total cpu time spent up to now is 1.1 secs - - total energy = -22.64340821 Ry - Harris-Foulkes estimate = -22.67223092 Ry - estimated scf accuracy < 0.10529730 Ry - - iteration # 2 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.32E-03, avg # of iterations = 1.0 - - total cpu time spent up to now is 1.3 secs + total cpu time spent up to now is 0.7 secs - total energy = -22.64972429 Ry - Harris-Foulkes estimate = -22.65005091 Ry - estimated scf accuracy < 0.00535578 Ry + total energy = -22.64518980 Ry + estimated scf accuracy < 0.09792017 Ry - iteration # 3 ecut= 30.00 Ry beta=0.70 + iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 6.69E-05, avg # of iterations = 3.0 + ethr = 1.22E-03, avg # of iterations = 1.0 - total cpu time spent up to now is 1.5 secs + total cpu time spent up to now is 0.8 secs - total energy = -22.65168183 Ry - Harris-Foulkes estimate = -22.65176063 Ry - estimated scf accuracy < 0.00032274 Ry + total energy = -22.64980764 Ry + estimated scf accuracy < 0.00617979 Ry End of self-consistent calculation - convergence NOT achieved after 3 iterations: stopping + convergence NOT achieved after 2 iterations: stopping - Writing output data file aiida.save + Writing output data file ./out/aiida.save/ - init_run : 0.60s CPU 0.61s WALL ( 1 calls) - electrons : 0.50s CPU 0.63s WALL ( 1 calls) + init_run : 0.22s CPU 0.27s WALL ( 1 calls) + electrons : 0.13s CPU 0.21s WALL ( 1 calls) Called by init_run: - wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 3 calls) - wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 3 calls) - potinit : 0.05s CPU 0.04s WALL ( 1 calls) + wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 3 calls) + potinit : 0.02s CPU 0.02s WALL ( 1 calls) + hinit0 : 0.17s CPU 0.19s WALL ( 1 calls) Called by electrons: - c_bands : 0.08s CPU 0.08s WALL ( 3 calls) - sum_band : 0.20s CPU 0.26s WALL ( 3 calls) - v_of_rho : 0.12s CPU 0.13s WALL ( 4 calls) - v_h : 0.00s CPU 0.01s WALL ( 4 calls) - v_xc : 0.12s CPU 0.12s WALL ( 4 calls) - newd : 0.19s CPU 0.25s WALL ( 4 calls) - mix_rho : 0.01s CPU 0.01s WALL ( 3 calls) + c_bands : 0.02s CPU 0.02s WALL ( 2 calls) + sum_band : 0.04s CPU 0.07s WALL ( 2 calls) + v_of_rho : 0.04s CPU 0.05s WALL ( 3 calls) + v_h : 0.00s CPU 0.00s WALL ( 3 calls) + v_xc : 0.04s CPU 0.04s WALL ( 3 calls) + newd : 0.06s CPU 0.12s WALL ( 3 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: - init_us_2 : 0.01s CPU 0.01s WALL ( 21 calls) - cegterg : 0.07s CPU 0.07s WALL ( 9 calls) + init_us_2 : 0.00s CPU 0.00s WALL ( 15 calls) + cegterg : 0.02s CPU 0.02s WALL ( 6 calls) Called by sum_band: - sum_band:bec : 0.00s CPU 0.00s WALL ( 9 calls) - addusdens : 0.14s CPU 0.21s WALL ( 3 calls) + sum_band:wei : 0.00s CPU 0.00s WALL ( 2 calls) + sum_band:loo : 0.00s CPU 0.00s WALL ( 2 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:ini : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:cal : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 6 calls) + addusdens : 0.03s CPU 0.06s WALL ( 2 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 2 calls) + addusd:dgemm : 0.00s CPU 0.03s WALL ( 2 calls) + addusd:qvan2 : 0.02s CPU 0.03s WALL ( 2 calls) Called by *egterg: - h_psi : 0.07s CPU 0.07s WALL ( 30 calls) - s_psi : 0.01s CPU 0.00s WALL ( 30 calls) - g_psi : 0.00s CPU 0.00s WALL ( 18 calls) - cdiaghg : 0.00s CPU 0.00s WALL ( 27 calls) - cegterg:over : 0.00s CPU 0.00s WALL ( 18 calls) - cegterg:upda : 0.00s CPU 0.00s WALL ( 18 calls) + cdiaghg : 0.00s CPU 0.00s WALL ( 15 calls) + cegterg:over : 0.00s CPU 0.00s WALL ( 9 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 9 calls) cegterg:last : 0.00s CPU 0.00s WALL ( 9 calls) + h_psi : 0.02s CPU 0.02s WALL ( 18 calls) + s_psi : 0.00s CPU 0.00s WALL ( 18 calls) + g_psi : 0.00s CPU 0.00s WALL ( 9 calls) Called by h_psi: - h_psi:pot : 0.07s CPU 0.07s WALL ( 30 calls) - h_psi:calbec : 0.00s CPU 0.01s WALL ( 30 calls) - vloc_psi : 0.06s CPU 0.06s WALL ( 30 calls) - add_vuspsi : 0.01s CPU 0.00s WALL ( 30 calls) + h_psi:calbec : 0.00s CPU 0.00s WALL ( 18 calls) + vloc_psi : 0.01s CPU 0.01s WALL ( 18 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 18 calls) General routines - calbec : 0.00s CPU 0.01s WALL ( 39 calls) - fft : 0.04s CPU 0.06s WALL ( 62 calls) - ffts : 0.01s CPU 0.00s WALL ( 7 calls) - fftw : 0.06s CPU 0.06s WALL ( 274 calls) - interpolate : 0.02s CPU 0.01s WALL ( 7 calls) - davcio : 0.00s CPU 0.00s WALL ( 9 calls) + calbec : 0.00s CPU 0.00s WALL ( 24 calls) + fft : 0.02s CPU 0.03s WALL ( 39 calls) + ffts : 0.00s CPU 0.00s WALL ( 5 calls) + fftw : 0.01s CPU 0.01s WALL ( 186 calls) + interpolate : 0.00s CPU 0.00s WALL ( 3 calls) + davcio : 0.00s CPU 0.00s WALL ( 7 calls) Parallel routines - fft_scatter : 0.01s CPU 0.01s WALL ( 343 calls) - PWSCF : 1.37s CPU 1.51s WALL + PWSCF : 0.63s CPU 0.77s WALL - This run was terminated on: 17:14: 2 7Jun2019 + This run was terminated on: 12:38:39 10Feb2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/parsers/fixtures/pw/failed_scf_not_converged/data-file-schema.xml b/tests/parsers/fixtures/pw/failed_scf_not_converged/data-file-schema.xml new file mode 100644 index 000000000..6691e2cbd --- /dev/null +++ b/tests/parsers/fixtures/pw/failed_scf_not_converged/data-file-schema.xml @@ -0,0 +1,240 @@ + + + + + QEXSD_20.04.20 + XML file generated by PWSCF + This run was terminated on: 12:38:39 10 Feb 2023 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + scf + from_scratch + aiida + ./pseudo/ + ./out/ + false + false + true + low + 10000000 + 1 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + + 2.808500000000000e1 + Si.pbe-n-rrkjus_psl.1.0.0.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 2.565303214179483e0 2.565303214179483e0 2.565303214179483e0 + + + 0.000000000000000e0 5.130606428358965e0 5.130606428358965e0 + 5.130606428358965e0 0.000000000000000e0 5.130606428358965e0 + 5.130606428358965e0 5.130606428358965e0 0.000000000000000e0 + + + + PBE + + + false + false + false + + + 0.000000000000000e0 + fixed + + + false + 1.500000000000000e1 + 1.200000000000000e2 + + + davidson + plain + 7.000000000000000e-1 + 5.000000000000000e-7 + 8 + 2 + false + false + false + false + 0.000000000000000e0 + false + 20 + 20 + + + Monkhorst-Pack + + + none + 1.000000000000000e2 + false + false + + + none + 0.000000000000000e0 + 5.617000000000001e1 + 0.000000000000000e0 + false + false + false + + + false + false + false + false + false + false + + + + + + false + 2 + 3.089896385405400e-3 + + + + false + false + true + false + + + + 2.808500000000000e1 + Si.pbe-n-rrkjus_psl.1.0.0.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 2.565303214179483e0 2.565303214179483e0 2.565303214179483e0 + + + 0.000000000000000e0 5.130606428358965e0 5.130606428358965e0 + 5.130606428358965e0 0.000000000000000e0 5.130606428358965e0 + 5.130606428358965e0 5.130606428358965e0 0.000000000000000e0 + + + + false + 1.500000000000000e1 + 1.200000000000000e2 + + + + 16889 + 5985 + 754 + + -7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1 + 7.071067811865476e-1 -7.071067811865476e-1 7.071067811865476e-1 + 7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1 + + + + PBE + + + false + false + false + 0.000000000000000e0 + 0.000000000000000e0 + false + + + -1.132490381768707e1 + 4.659763465786877e-1 + 6.462318831319724e-1 + -3.408296632462451e0 + -6.203801139221626e0 + -8.399471868301120e0 + + + false + false + false + 4 + 8.000000000000000e0 + 8 + false + 2.340049375126312e-1 + 2.340049375126312e-1 + + Monkhorst-Pack + + 3 + fixed + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 749 + + -2.073575681901900e-1 2.336548072371193e-1 2.336906446526462e-1 2.340049375126312e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + -3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1 + 754 + + -1.209754891718244e-1 -2.422272089680146e-2 1.889953978374757e-1 1.890679932818285e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + -7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0 + 740 + + -5.440271280733771e-2 -5.435040308495727e-2 1.274357881794962e-1 1.274679413460757e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + + 0 + + + 6.309830000000001e-1 + 7.707970142364502e-1 + + + 1.338379999999999e-1 + 2.056529521942139e-1 + + + + diff --git a/tests/parsers/fixtures/pw/failed_scf_not_converged/data-file.xml b/tests/parsers/fixtures/pw/failed_scf_not_converged/data-file.xml deleted file mode 100644 index a108ce0a7..000000000 --- a/tests/parsers/fixtures/pw/failed_scf_not_converged/data-file.xml +++ /dev/null @@ -1,1056 +0,0 @@ - - - - - - -
- - -
- - -F - - -T - - -F - - -F - - -F - - -F - - - - -None - - -free - - - 7.255773225898359E+000 - - - 7.255773225898359E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - - - - - 5.130606450784521E+000 5.130606450784521E+000 0.000000000000000E+000 - - - 5.130606450784521E+000 0.000000000000000E+000 5.130606450784521E+000 - - - 0.000000000000000E+000 5.130606450784521E+000 5.130606450784521E+000 - - - - - - 7.071067811865476E-001 7.071067811865476E-001 -7.071067811865476E-001 - - - 7.071067811865476E-001 -7.071067811865476E-001 7.071067811865476E-001 - - --7.071067811865476E-001 7.071067811865476E-001 7.071067811865476E-001 - - - - - - 2 - - - 1 - - - - -Si - - - 2.808550000000000E+001 - - -Si.pbe-n-rrkjus_psl.1.0.0.UPF - - - -./pseudo/ - - - - - - - - 48 - - - 48 - - -T - - -F - - -T - - -F - - - 2 - - - - - - 1 0 0 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 0 0 1 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - -1 -1 -1 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - 1 0 0 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 1 1 - 0 -1 0 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 0 0 - 0 0 -1 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - 1 1 1 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - -1 0 0 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 0 0 - 1 1 1 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - 0 -1 0 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - -1 0 0 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - 0 0 -1 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 0 0 - 0 -1 0 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - -1 0 0 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - 0 0 -1 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - 1 1 1 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 1 - 1 0 0 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - -1 -1 -1 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - 0 0 1 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 0 1 0 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - 0 0 1 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - 0 1 0 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 1 0 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - -1 -1 -1 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 0 0 - 0 -1 0 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - 0 0 -1 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - 1 1 1 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - -1 0 0 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 -1 -1 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - 0 0 1 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - -1 -1 -1 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - 1 0 0 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - -1 -1 -1 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - 0 1 0 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 1 0 0 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - 0 0 1 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - 0 1 0 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - 1 0 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 0 0 1 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - -1 -1 -1 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 -1 - -1 0 0 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - 1 1 1 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 0 0 - 0 0 -1 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - 0 -1 0 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - 0 0 -1 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - 0 -1 0 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - -1 0 0 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 0 0 - 1 1 1 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - -F - - -F - - - 1 - - - 5.000000000000000E-001 - - - 1.000000000000000E-001 - - - 0.000000000000000E+000 - - -F - - - 5.000000000000000E-001 - - -F - - -F - - - 4.499999880790710E-001 - - - 5.500000119209290E-001 - - - 0.000000000000000E+000 - - - - - - 1.500000000000000E+001 - - - 1.200000000000000E+002 - - - 754 - - -F - - - - 16889 - - - - 5985 - - - - - -F - - -F - - -F - - -F - - - - - 0 - - - 1 - - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - -F - - - - -PBE - - -F - - -F - - - - - 4 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - -pbc - - - - -F - - -F - - -F - - - - - 3 - - - - - - - - - 0.000000000000000E+000 - - - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - - - - - - 3 - - - 1 - - -F - - - 8 - - - 4 - - - 8.000000000000000E+000 - - - - - 2.407492208705585E-001 - - - - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 2.500000000000000E-001 - - - - - - - - 3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001 - - - 1.000000000000000E+000 - - - - - - - - 0.000000000000000E+000 0.000000000000000E+000 -7.071067811865476E-001 - - - 7.500000000000000E-001 - - - - - - - - - 754 - - - - 749 - - - - - 754 - - - - - 740 - - - - diff --git a/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/aiida.out b/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/aiida.out index 35eefaf5d..dfbd0f180 100644 --- a/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/aiida.out +++ b/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/aiida.out @@ -1,14 +1,18 @@ - Program PWSCF v.6.1 (svn rev. 13369) starts on 7Jun2019 at 17:14: 0 + Program PWSCF v.6.6 starts on 10Feb2023 at 12:38:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Fft bands division: nmany = 1 Reading input from aiida.in Current dimensions of program PWSCF are: @@ -19,6 +23,8 @@ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead G-vector sticks info -------------------- @@ -39,128 +45,180 @@ convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.707107 0.707107 0.000000 ) - a(2) = ( 0.707107 0.000000 0.707107 ) - a(3) = ( 0.000000 0.707107 0.707107 ) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.707107 0.707107 -0.707107 ) - b(2) = ( 0.707107 -0.707107 0.707107 ) - b(3) = ( -0.707107 0.707107 0.707107 ) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) PseudoPot. # 1 for Si read from file: ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) + Si 4.00 28.08500 Si( 1.00) +# CONTENT REMOVED + Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) ----- OUTPUT REMOVED ---- + Smooth grid: 5985 G-vectors FFT dimensions: ( 32, 32, 32) - Cartesian axes + Dynamical RAM for wfc: 0.05 MB - site n. atom positions (alat units) - 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) + Dynamical RAM for wfc (w. buffer): 0.18 MB - Crystallographic axes + Dynamical RAM for str. fact: 0.26 MB - site n. atom positions (cryst. coord.) - 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + Dynamical RAM for local pot: 0.00 MB - number of k points= 3 - cart. coord. in units 2pi/alat - k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3535534 -0.3535534 -0.3535534), wk = 1.0000000 - k( 3) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.7500000 + Dynamical RAM for nlocal pot: 0.41 MB - cryst. coord. - k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 - k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 + Dynamical RAM for qrad: 1.24 MB - Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) + Dynamical RAM for rho,v,vnew: 1.84 MB - Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25) + Dynamical RAM for rhoin: 0.61 MB - Estimated max dynamical RAM per process > 10.86MB + Dynamical RAM for rho*nmix: 4.12 MB - Initial potential from superposition of free atoms + Dynamical RAM for G-vectors: 1.01 MB - starting charge 7.99888, renormalised to 8.00000 - Starting wfc are 8 randomized atomic wfcs + Dynamical RAM for h,s,v(r/c): 0.00 MB - total cpu time spent up to now is 0.9 secs + Dynamical RAM for : 0.00 MB - per-process dynamical memory: 20.0 Mb + Dynamical RAM for psi: 0.09 MB - Self-consistent Calculation + Dynamical RAM for hpsi: 0.09 MB - iteration # 1 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.00E-02, avg # of iterations = 2.0 + Dynamical RAM for spsi: 0.09 MB - total cpu time spent up to now is 1.1 secs + Dynamical RAM for wfcinit/wfcrot: 0.18 MB - total energy = -22.64340821 Ry - Harris-Foulkes estimate = -22.67223092 Ry - estimated scf accuracy < 0.10529730 Ry + Dynamical RAM for addusdens: 48.45 MB - iteration # 2 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.32E-03, avg # of iterations = 1.0 + Estimated static dynamical RAM per process > 11.98 MB + + Estimated max dynamical RAM per process > 60.43 MB - total cpu time spent up to now is 1.3 secs + Initial potential from superposition of free atoms + + starting charge 7.99888, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs - total energy = -22.64972429 Ry - Harris-Foulkes estimate = -22.65005091 Ry - estimated scf accuracy < 0.00535578 Ry + total cpu time spent up to now is 0.6 secs + + Self-consistent Calculation - iteration # 3 ecut= 30.00 Ry beta=0.70 + iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 6.69E-05, avg # of iterations = 3.0 + ethr = 1.00E-02, avg # of iterations = 2.0 - total cpu time spent up to now is 1.5 secs + total cpu time spent up to now is 0.7 secs - total energy = -22.65168183 Ry - Harris-Foulkes estimate = -22.65176063 Ry - estimated scf accuracy < 0.00032274 Ry + total energy = -22.64518980 Ry + estimated scf accuracy < 0.09792017 Ry - End of self-consistent calculation + iteration # 2 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.22E-03, avg # of iterations = 1.0 - convergence NOT achieved after 3 iterations: stopping + total cpu time spent up to now is 0.8 secs - Writing output data file aiida.save + total energy = -22.64980764 Ry + estimated scf accuracy < 0.00617979 Ry + + End of self-consistent calculation ----- OUTPUT REMOVED ---- + convergence NOT achieved after 2 iterations: stopping + + Writing output data file ./out/aiida.save/ + + init_run : 0.22s CPU 0.27s WALL ( 1 calls) + electrons : 0.13s CPU 0.21s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 3 calls) + wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 3 calls) + potinit : 0.02s CPU 0.02s WALL ( 1 calls) + hinit0 : 0.17s CPU 0.19s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.02s CPU 0.02s WALL ( 2 calls) + sum_band : 0.04s CPU 0.07s WALL ( 2 calls) + v_of_rho : 0.04s CPU 0.05s WALL ( 3 calls) + v_h : 0.00s CPU 0.00s WALL ( 3 calls) + v_xc : 0.04s CPU 0.04s WALL ( 3 calls) + newd : 0.06s CPU 0.12s WALL ( 3 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 2 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 15 calls) + cegterg : 0.02s CPU 0.02s WALL ( 6 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 2 calls) + sum_band:loo : 0.00s CPU 0.00s WALL ( 2 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:ini : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:cal : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 6 calls) + addusdens : 0.03s CPU 0.06s WALL ( 2 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 2 calls) + addusd:dgemm : 0.00s CPU 0.03s WALL ( 2 calls) + addusd:qvan2 : 0.02s CPU 0.03s WALL ( 2 calls) + + Called by *egterg: + cdiaghg : 0.00s CPU 0.00s WALL ( 15 calls) + cegterg:over : 0.00s CPU 0.00s WALL ( 9 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 9 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 9 calls) + h_psi : 0.02s CPU 0.02s WALL ( 18 calls) + s_psi : 0.00s CPU 0.00s WALL ( 18 calls) + g_psi : 0.00s CPU 0.00s WALL ( 9 calls) + + Called by h_psi: + h_psi:calbec : 0.00s CPU 0.00s WALL ( 18 calls) + vloc_psi : 0.01s CPU 0.01s WALL ( 18 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 18 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 24 calls) + fft : 0.02s CPU 0.03s WALL ( 39 calls) + ffts : 0.00s CPU 0.00s WALL ( 5 calls) + fftw : 0.01s CPU 0.01s WALL ( 186 calls) + interpolate : 0.00s CPU 0.00s WALL ( 3 calls) + davcio : 0.00s CPU 0.00s WALL ( 7 calls) Parallel routines - fft_scatter : 0.01s CPU 0.01s WALL ( 343 calls) - PWSCF : 1.37s CPU 1.51s WALL + PWSCF : 0.63s CPU 0.77s WALL - This run was terminated on: 17:14: 2 7Jun2019 + This run was terminated on: 12:38:39 10Feb2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/data-file-schema.xml b/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/data-file-schema.xml new file mode 100644 index 000000000..6691e2cbd --- /dev/null +++ b/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/data-file-schema.xml @@ -0,0 +1,240 @@ + + + + + QEXSD_20.04.20 + XML file generated by PWSCF + This run was terminated on: 12:38:39 10 Feb 2023 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + scf + from_scratch + aiida + ./pseudo/ + ./out/ + false + false + true + low + 10000000 + 1 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + + 2.808500000000000e1 + Si.pbe-n-rrkjus_psl.1.0.0.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 2.565303214179483e0 2.565303214179483e0 2.565303214179483e0 + + + 0.000000000000000e0 5.130606428358965e0 5.130606428358965e0 + 5.130606428358965e0 0.000000000000000e0 5.130606428358965e0 + 5.130606428358965e0 5.130606428358965e0 0.000000000000000e0 + + + + PBE + + + false + false + false + + + 0.000000000000000e0 + fixed + + + false + 1.500000000000000e1 + 1.200000000000000e2 + + + davidson + plain + 7.000000000000000e-1 + 5.000000000000000e-7 + 8 + 2 + false + false + false + false + 0.000000000000000e0 + false + 20 + 20 + + + Monkhorst-Pack + + + none + 1.000000000000000e2 + false + false + + + none + 0.000000000000000e0 + 5.617000000000001e1 + 0.000000000000000e0 + false + false + false + + + false + false + false + false + false + false + + + + + + false + 2 + 3.089896385405400e-3 + + + + false + false + true + false + + + + 2.808500000000000e1 + Si.pbe-n-rrkjus_psl.1.0.0.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 2.565303214179483e0 2.565303214179483e0 2.565303214179483e0 + + + 0.000000000000000e0 5.130606428358965e0 5.130606428358965e0 + 5.130606428358965e0 0.000000000000000e0 5.130606428358965e0 + 5.130606428358965e0 5.130606428358965e0 0.000000000000000e0 + + + + false + 1.500000000000000e1 + 1.200000000000000e2 + + + + 16889 + 5985 + 754 + + -7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1 + 7.071067811865476e-1 -7.071067811865476e-1 7.071067811865476e-1 + 7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1 + + + + PBE + + + false + false + false + 0.000000000000000e0 + 0.000000000000000e0 + false + + + -1.132490381768707e1 + 4.659763465786877e-1 + 6.462318831319724e-1 + -3.408296632462451e0 + -6.203801139221626e0 + -8.399471868301120e0 + + + false + false + false + 4 + 8.000000000000000e0 + 8 + false + 2.340049375126312e-1 + 2.340049375126312e-1 + + Monkhorst-Pack + + 3 + fixed + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 749 + + -2.073575681901900e-1 2.336548072371193e-1 2.336906446526462e-1 2.340049375126312e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + -3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1 + 754 + + -1.209754891718244e-1 -2.422272089680146e-2 1.889953978374757e-1 1.890679932818285e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + -7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0 + 740 + + -5.440271280733771e-2 -5.435040308495727e-2 1.274357881794962e-1 1.274679413460757e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + + 0 + + + 6.309830000000001e-1 + 7.707970142364502e-1 + + + 1.338379999999999e-1 + 2.056529521942139e-1 + + + + diff --git a/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/data-file.xml b/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/data-file.xml deleted file mode 100644 index 8d9c8ae39..000000000 --- a/tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/data-file.xml +++ /dev/null @@ -1,398 +0,0 @@ - - - - - - -
- - -
- - -F - - -T - - -F - - -F - - -F - - -F - - - - -None - - -free - - - 7.255773225898359E+000 - - - 7.255773225898359E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - - - - - 5.130606450784521E+000 5.130606450784521E+000 0.000000000000000E+000 - - - 5.130606450784521E+000 0.000000000000000E+000 5.130606450784521E+000 - - - 0.000000000000000E+000 5.130606450784521E+000 5.130606450784521E+000 - - - - - - 7.071067811865476E-001 7.071067811865476E-001 -7.071067811865476E-001 - - - 7.071067811865476E-001 -7.071067811865476E-001 7.071067811865476E-001 - - --7.071067811865476E-001 7.071067811865476E-001 7.071067811865476E-001 - - - - - - 2 - - - 1 - - - - -Si - - - 2.808550000000000E+001 - - -Si.pbe-n-rrkjus_psl.1.0.0.UPF - - - -./pseudo/ - - - - - - - - 1 - - - 1 - - -T - - -F - - -T - - -F - - - 2 - - - - - - 1 0 0 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - -F - - -F - - - 1 - - - 5.000000000000000E-001 - - - 1.000000000000000E-001 - - - 0.000000000000000E+000 - - -F - - - 5.000000000000000E-001 - - -F - - -F - - - 4.499999880790710E-001 - - - 5.500000119209290E-001 - - - 0.000000000000000E+000 - - - - - - 1.500000000000000E+001 - - - 1.200000000000000E+002 - - - 754 - - -F - - - - 16889 - - - - 5985 - - - - - -F - - -F - - -F - - -F - - - - - 0 - - - 1 - - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - -F - - - - -PBE - - -F - - -F - - - - - 4 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - -pbc - - - - -F - - -F - - -F - - - - - 3 - - - - - - - - - 0.000000000000000E+000 - - - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - - - - - - 3 - - - 1 - - -F - - - 8 - - - 4 - - - 8.000000000000000E+000 - - - - - 2.407492208705585E-001 - - - - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 2.500000000000000E-001 - - - - - - - - 3.535533905932738E-001 -3.535533905932738E-001 -3.535533905932738E-001 - - - 1.000000000000000E+000 - - - - - - - - 0.000000000000000E+000 0.000000000000000E+000 -7.071067811865476E-001 - - - 7.500000000000000E-001 - - - - - - - - - 754 - - - - 749 - - - - - 754 - - - - - 740 - - - - diff --git a/tests/parsers/fixtures/pw/relax_failed_electronic/aiida.out b/tests/parsers/fixtures/pw/relax_failed_electronic/aiida.out index d755161a8..24385177b 100644 --- a/tests/parsers/fixtures/pw/relax_failed_electronic/aiida.out +++ b/tests/parsers/fixtures/pw/relax_failed_electronic/aiida.out @@ -1,14 +1,18 @@ - Program PWSCF v.6.1 (svn rev. 13369) starts on 9Jul2019 at 16:33:25 + Program PWSCF v.6.6 starts on 10Feb2023 at 13: 2:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Fft bands division: nmany = 1 Reading input from aiida.in Current dimensions of program PWSCF are: @@ -19,6 +23,8 @@ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead G-vector sticks info -------------------- @@ -31,7 +37,7 @@ lattice parameter (alat) = 7.2558 a.u. unit-cell volume = 270.1072 (a.u.)^3 number of atoms/cell = 2 - number of atomic types = 2 + number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 30.0000 Ry @@ -39,7 +45,8 @@ convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) nstep = 50 @@ -47,56 +54,40 @@ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.707107 0.707107 0.000000 ) - a(2) = ( 0.707107 0.000000 0.707107 ) - a(3) = ( 0.000000 0.707107 0.707107 ) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.707107 0.707107 -0.707107 ) - b(2) = ( 0.707107 -0.707107 0.707107 ) - b(3) = ( -0.707107 0.707107 0.707107 ) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) PseudoPot. # 1 for Si read from file: ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 - Q(r) pseudized with 0 coefficients - - - PseudoPot. # 2 for Si read from file: - ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF - MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 - Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: - l(1) = 0 - l(2) = 0 - l(3) = 1 - l(4) = 1 - l(5) = 2 - l(6) = 2 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential - Si1 4.00 28.08550 Si( 1.00) - Si2 4.00 28.08550 Si( 1.00) + Si 4.00 28.08500 Si( 1.00) - 4 Sym. Ops. (no inversion) found + 48 Sym. Ops., with inversion, found (24 have fractional translation) s frac. trans. - isym = 1 identity + isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) @@ -107,313 +98,686 @@ ( 0.0000000 0.0000000 1.0000000 ) - isym = 2 180 deg rotation - cart. axis [0,0,1] + isym = 2 180 deg rotation - cart. axis [0,0,1] - cryst. s( 2) = ( -1 0 0 ) - ( -1 0 1 ) - ( -1 1 0 ) + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 3 inv. 180 deg rotation - cart. axis [1,1,0] + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( 0 -1 1 ) + ( 0 -1 0 ) + ( 1 -1 0 ) - cryst. s( 3) = ( -1 0 0 ) + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) ( -1 1 0 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 9 180 deg rotation - cart. axis [1,0,1] + + cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 10 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 11 90 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 12 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 13 180 deg rotation - cart. axis [0,1,1] + + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 14 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 15 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 16 90 deg rotation - cart. axis [1,0,0] + + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(17) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 18 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(18) = ( 1 -1 0 ) + ( 0 -1 1 ) + ( 0 -1 0 ) + + cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 19 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) ( -1 0 1 ) - cart. s( 3) = ( 0.0000000 -1.0000000 0.0000000 ) + cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 20 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) + + cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 21 120 deg rotation - cart. axis [1,1,1] + + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 22 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) + + cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 23 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) + + cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 24 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) + ( 0 -1 1 ) + + cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 25 inversion + + cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 4 inv. 180 deg rotation - cart. axis [1,-1,0] + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] - cryst. s( 4) = ( 1 0 0 ) + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) ( 0 0 1 ) + + cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) + ( 1 -1 0 ) + + cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) + + cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + + cryst. s(33) = ( 1 -1 0 ) + ( 0 -1 0 ) + ( 0 -1 1 ) + + cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) + ( 1 0 0 ) - cart. s( 4) = ( 0.0000000 1.0000000 0.0000000 ) + cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) + + cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) + + cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) + + cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(38) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) - Cartesian axes + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] - site n. atom positions (alat units) - 1 Si1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si2 tau( 2) = ( 0.3535534 0.3535534 0.3721615 ) + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) - Crystallographic axes + cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) - site n. atom positions (cryst. coord.) - 1 Si1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si2 tau( 2) = ( 0.2368421 0.2631579 0.2631579 ) - number of k points= 5 - cart. coord. in units 2pi/alat - k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3535534 -0.3535534 -0.3535534), wk = 0.5000000 - k( 3) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.2500000 - k( 4) = ( -0.3535534 -0.3535534 -0.3535534), wk = 0.5000000 - k( 5) = ( -0.7071068 0.0000000 0.0000000), wk = 0.5000000 + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] - cryst. coord. - k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000 - k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 - k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.5000000 - k( 5) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.5000000 + cryst. s(40) = ( 0 -1 1 ) + ( 1 -1 0 ) + ( 0 -1 0 ) - Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) + cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) - Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25) - Estimated max dynamical RAM per process > 11.20MB + isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] - Initial potential from superposition of free atoms + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) - starting charge 7.99888, renormalised to 8.00000 - Starting wfc are 8 randomized atomic wfcs + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - total cpu time spent up to now is 1.5 secs - per-process dynamical memory: 23.1 Mb + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] - Self-consistent Calculation + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) - iteration # 1 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.00E-02, avg # of iterations = 2.0 + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - total cpu time spent up to now is 1.8 secs - total energy = -22.64012205 Ry - Harris-Foulkes estimate = -22.66909738 Ry - estimated scf accuracy < 0.10568828 Ry + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] - iteration # 2 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.32E-03, avg # of iterations = 1.0 + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) - total cpu time spent up to now is 2.1 secs + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - total energy = -22.64655389 Ry - Harris-Foulkes estimate = -22.64682590 Ry - estimated scf accuracy < 0.00521948 Ry - iteration # 3 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 6.52E-05, avg # of iterations = 3.0 + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] - total cpu time spent up to now is 2.3 secs + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) - total energy = -22.64833846 Ry - Harris-Foulkes estimate = -22.64841765 Ry - estimated scf accuracy < 0.00027785 Ry + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - iteration # 4 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 3.47E-06, avg # of iterations = 2.0 - total cpu time spent up to now is 2.6 secs + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] - total energy = -22.64835823 Ry - Harris-Foulkes estimate = -22.64843482 Ry - estimated scf accuracy < 0.00016365 Ry + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) - iteration # 5 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 2.05E-06, avg # of iterations = 1.4 + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - total cpu time spent up to now is 2.9 secs - End of self-consistent calculation + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] - k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) - -5.5224 6.1522 6.5183 6.8594 + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - k = 0.3536-0.3536-0.3536 ( 754 PWs) bands (ev): + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] - -3.0854 -0.7205 5.1396 5.4951 + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) - occupation numbers - 1.0000 1.0000 1.0000 1.0000 + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - k = 0.0000 0.0000-0.7071 ( 740 PWs) bands (ev): - -1.5866 -1.1122 3.4545 3.6985 + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] - occupation numbers - 1.0000 1.0000 1.0000 1.0000 + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) - k =-0.3536-0.3536-0.3536 ( 754 PWs) bands (ev): + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - -3.2570 -0.3612 5.0426 5.4341 - occupation numbers - 1.0000 1.0000 1.0000 1.0000 + Cartesian axes - k =-0.7071 0.0000 0.0000 ( 740 PWs) bands (ev): + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) - -1.3612 -1.3611 3.5944 3.5948 + Crystallographic axes - occupation numbers - 1.0000 1.0000 1.0000 1.0000 + site n. atom positions (cryst. coord.) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) - highest occupied level (ev): 6.8594 + number of k points= 3 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( -0.3535534 -0.3535534 0.3535534), wk = 1.0000000 + k( 3) = ( -0.7071068 0.0000000 0.0000000), wk = 0.7500000 -! total energy = -22.64837144 Ry - Harris-Foulkes estimate = -22.64837143 Ry - estimated scf accuracy < 0.00000037 Ry + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 + k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 - The total energy is the sum of the following terms: + Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) - one-electron contribution = 5.27086937 Ry - hartree contribution = 1.26988560 Ry - xc contribution = -12.39469663 Ry - ewald contribution = -16.79442979 Ry + Smooth grid: 5985 G-vectors FFT dimensions: ( 32, 32, 32) - convergence has been achieved in 5 iterations + Dynamical RAM for wfc: 0.05 MB - Forces acting on atoms (cartesian axes, Ry/au): + Dynamical RAM for wfc (w. buffer): 0.18 MB - atom 1 type 1 force = -0.00000000 0.00000000 0.04912923 - atom 2 type 2 force = 0.00000000 -0.00000000 -0.04912923 - The non-local contrib. to forces - atom 1 type 1 force = -0.00000000 0.00000000 0.03170964 - atom 2 type 2 force = 0.00000000 0.00000000 -0.03128178 - The ionic contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.06672683 - atom 2 type 2 force = 0.00000000 -0.00000000 -0.06672683 - The local contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 -0.04554518 - atom 2 type 2 force = -0.00000000 -0.00000000 0.04522141 - The core correction contribution to forces - atom 1 type 1 force = 0.00000000 -0.00000000 -0.00369459 - atom 2 type 2 force = 0.00000000 0.00000000 0.00366862 - The Hubbard contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 - The SCF correction term to forces - atom 1 type 1 force = -0.00000000 0.00000000 -0.00003748 - atom 2 type 2 force = -0.00000000 0.00000000 0.00001933 + Dynamical RAM for str. fact: 0.26 MB - Total force = 0.069479 Total SCF correction = 0.000042 + Dynamical RAM for local pot: 0.00 MB - BFGS Geometry Optimization + Dynamical RAM for nlocal pot: 0.41 MB - number of scf cycles = 1 - number of bfgs steps = 0 + Dynamical RAM for qrad: 1.24 MB - energy new = -22.6483714384 Ry + Dynamical RAM for rho,v,vnew: 1.84 MB - new trust radius = 0.0491292327 bohr - new conv_thr = 0.0000010000 Ry + Dynamical RAM for rhoin: 0.61 MB + Dynamical RAM for rho*nmix: 4.12 MB -ATOMIC_POSITIONS (angstrom) -Si1 0.000000000 0.000000000 0.025998070 -Si2 1.357500000 1.357500000 1.402949298 + Dynamical RAM for G-vectors: 1.01 MB + Dynamical RAM for h,s,v(r/c): 0.00 MB + Dynamical RAM for : 0.00 MB - Writing output data file aiida.save - NEW-OLD atomic charge density approx. for the potential + Dynamical RAM for psi: 0.09 MB - total cpu time spent up to now is 3.3 secs + Dynamical RAM for hpsi: 0.09 MB - per-process dynamical memory: 21.9 Mb + Dynamical RAM for spsi: 0.09 MB + + Dynamical RAM for wfcinit/wfcrot: 0.18 MB + + Dynamical RAM for addusdens: 48.45 MB + + Dynamical RAM for addusforce: 49.10 MB + + Estimated static dynamical RAM per process > 11.98 MB + + Estimated max dynamical RAM per process > 61.08 MB + + Initial potential from superposition of free atoms + + starting charge 7.99888, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 1.2 secs Self-consistent Calculation - iteration # 1 ecut= 30.00 Ry beta=0.70 + iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 4.8 + ethr = 1.00E-02, avg # of iterations = 2.0 - total cpu time spent up to now is 3.6 secs + total cpu time spent up to now is 1.5 secs - total energy = -22.65144307 Ry - Harris-Foulkes estimate = -22.65143446 Ry - estimated scf accuracy < 0.00007677 Ry + total energy = -22.64518980 Ry + estimated scf accuracy < 0.09792017 Ry - iteration # 2 ecut= 30.00 Ry beta=0.70 + iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 9.60E-07, avg # of iterations = 1.0 + ethr = 1.22E-03, avg # of iterations = 1.0 - total cpu time spent up to now is 3.9 secs + total cpu time spent up to now is 1.7 secs - End of self-consistent calculation + total energy = -22.64980763 Ry + estimated scf accuracy < 0.00617979 Ry - convergence NOT achieved after 2 iterations: stopping + End of self-consistent calculation + convergence NOT achieved after 2 iterations: stopping - Writing output data file aiida.save + Writing output data file ./out/aiida.save/ - init_run : 1.03s CPU 1.06s WALL ( 1 calls) - electrons : 2.75s CPU 3.77s WALL ( 4 calls) - update_pot : 0.22s CPU 0.23s WALL ( 3 calls) - forces : 0.52s CPU 0.72s WALL ( 4 calls) + init_run : 0.60s CPU 0.68s WALL ( 1 calls) + electrons : 0.38s CPU 0.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.03s WALL ( 1 calls) - wfcinit:atom : 0.00s CPU 0.00s WALL ( 5 calls) - wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 5 calls) - potinit : 0.04s CPU 0.04s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 3 calls) + wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 3 calls) + potinit : 0.05s CPU 0.05s WALL ( 1 calls) + hinit0 : 0.46s CPU 0.50s WALL ( 1 calls) Called by electrons: - c_bands : 0.56s CPU 0.58s WALL ( 13 calls) - sum_band : 1.07s CPU 1.62s WALL ( 13 calls) - v_of_rho : 0.48s CPU 0.49s WALL ( 16 calls) - v_h : 0.00s CPU 0.02s WALL ( 16 calls) - v_xc : 0.57s CPU 0.59s WALL ( 20 calls) - newd : 0.94s CPU 1.54s WALL ( 16 calls) - mix_rho : 0.03s CPU 0.02s WALL ( 13 calls) + c_bands : 0.05s CPU 0.05s WALL ( 2 calls) + sum_band : 0.15s CPU 0.16s WALL ( 2 calls) + v_of_rho : 0.10s CPU 0.12s WALL ( 3 calls) + v_h : 0.01s CPU 0.01s WALL ( 3 calls) + v_xc : 0.10s CPU 0.12s WALL ( 3 calls) + newd : 0.16s CPU 0.24s WALL ( 3 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 2 calls) Called by c_bands: - init_us_2 : 0.06s CPU 0.07s WALL ( 155 calls) - cegterg : 0.50s CPU 0.50s WALL ( 65 calls) + init_us_2 : 0.01s CPU 0.01s WALL ( 15 calls) + cegterg : 0.04s CPU 0.04s WALL ( 6 calls) Called by sum_band: - sum_band:bec : 0.00s CPU 0.00s WALL ( 65 calls) - addusdens : 0.92s CPU 1.45s WALL ( 13 calls) + sum_band:wei : 0.00s CPU 0.00s WALL ( 2 calls) + sum_band:loo : 0.01s CPU 0.01s WALL ( 2 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:ini : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:cal : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 6 calls) + addusdens : 0.13s CPU 0.14s WALL ( 2 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 2 calls) + addusd:dgemm : 0.05s CPU 0.06s WALL ( 2 calls) + addusd:qvan2 : 0.06s CPU 0.06s WALL ( 2 calls) Called by *egterg: - h_psi : 0.45s CPU 0.46s WALL ( 216 calls) - s_psi : 0.02s CPU 0.03s WALL ( 216 calls) - g_psi : 0.00s CPU 0.00s WALL ( 146 calls) - cdiaghg : 0.01s CPU 0.01s WALL ( 191 calls) - cegterg:over : 0.02s CPU 0.01s WALL ( 146 calls) - cegterg:upda : 0.01s CPU 0.01s WALL ( 146 calls) - cegterg:last : 0.00s CPU 0.00s WALL ( 77 calls) + cdiaghg : 0.00s CPU 0.00s WALL ( 15 calls) + cegterg:over : 0.00s CPU 0.00s WALL ( 9 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 9 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 9 calls) + h_psi : 0.04s CPU 0.05s WALL ( 18 calls) + s_psi : 0.01s CPU 0.01s WALL ( 18 calls) + g_psi : 0.00s CPU 0.00s WALL ( 9 calls) Called by h_psi: - h_psi:pot : 0.45s CPU 0.46s WALL ( 216 calls) - h_psi:calbec : 0.04s CPU 0.03s WALL ( 216 calls) - vloc_psi : 0.38s CPU 0.39s WALL ( 216 calls) - add_vuspsi : 0.02s CPU 0.03s WALL ( 216 calls) + h_psi:calbec : 0.01s CPU 0.01s WALL ( 18 calls) + vloc_psi : 0.03s CPU 0.04s WALL ( 18 calls) + add_vuspsi : 0.01s CPU 0.01s WALL ( 18 calls) General routines - calbec : 0.06s CPU 0.06s WALL ( 361 calls) - fft : 0.25s CPU 0.29s WALL ( 291 calls) - ffts : 0.00s CPU 0.01s WALL ( 29 calls) - fftw : 0.40s CPU 0.41s WALL ( 1842 calls) - interpolate : 0.04s CPU 0.04s WALL ( 29 calls) - davcio : 0.00s CPU 0.00s WALL ( 5 calls) + calbec : 0.01s CPU 0.01s WALL ( 24 calls) + fft : 0.07s CPU 0.07s WALL ( 39 calls) + ffts : 0.00s CPU 0.00s WALL ( 5 calls) + fftw : 0.03s CPU 0.03s WALL ( 186 calls) + interpolate : 0.01s CPU 0.01s WALL ( 3 calls) + davcio : 0.00s CPU 0.00s WALL ( 7 calls) Parallel routines - fft_scatter : 0.05s CPU 0.04s WALL ( 2162 calls) - PWSCF : 5.23s CPU 6.65s WALL + PWSCF : 1.49s CPU 1.70s WALL - This run was terminated on: 16:33:31 9Jul2019 + This run was terminated on: 13: 2:43 10Feb2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/parsers/fixtures/pw/relax_failed_electronic/data-file-schema.xml b/tests/parsers/fixtures/pw/relax_failed_electronic/data-file-schema.xml new file mode 100644 index 000000000..66967feb1 --- /dev/null +++ b/tests/parsers/fixtures/pw/relax_failed_electronic/data-file-schema.xml @@ -0,0 +1,838 @@ + + + + + QEXSD_20.04.20 + XML file generated by PWSCF + This run was terminated on: 13: 2:43 10 Feb 2023 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + relax + from_scratch + aiida + ./pseudo/ + ./out/ + false + false + true + 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-5.440270929115361e-2 -5.435039957821417e-2 1.274357919796804e-1 1.274679451360290e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + + 0 + + + 1.491795000000000e0 + 1.697363853454590e0 + + + 3.840800000000002e-1 + 4.559400081634521e-1 + + + + diff --git a/tests/parsers/fixtures/pw/relax_failed_electronic/data-file.xml b/tests/parsers/fixtures/pw/relax_failed_electronic/data-file.xml deleted file mode 100644 index a1c1ee58a..000000000 --- a/tests/parsers/fixtures/pw/relax_failed_electronic/data-file.xml +++ /dev/null @@ -1,398 +0,0 @@ - - - - - - -
- - -
- - -T - - -T - - -F - - -F - - -F - - -F - - - - -None - - -free - - - 7.255773225898359E+000 - - - 7.255773225898359E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - - - - - 5.302406092134177E+000 5.302406092134177E+000 -8.673617379884035E-019 - - - 5.302406092134177E+000 -4.040977760229933E-017 5.302406092134177E+000 - - --4.443939022548928E-017 5.302406092134177E+000 5.302406092134177E+000 - - - - - - 6.841962969096137E-001 6.841962969096137E-001 -6.841962969096137E-001 - - - 6.841962969096137E-001 -6.841962969096137E-001 6.841962969096137E-001 - - --6.841962969096137E-001 6.841962969096137E-001 6.841962969096137E-001 - - - - - - 2 - - - 1 - - - - -Si - - - 2.808550000000000E+001 - - -Si.pbe-n-rrkjus_psl.1.0.0.UPF - - - -./pseudo/ - - - - - - - - 1 - - - 1 - - -T - - -F - - -T - - -F - - - 2 - - - - - - 1 0 0 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - -F - - -F - - - 1 - - - 5.000000000000000E-001 - - - 1.000000000000000E-001 - - - 0.000000000000000E+000 - - -F - - - 5.000000000000000E-001 - - -F - - -F - - - 4.499999880790710E-001 - - - 5.500000119209290E-001 - - - 0.000000000000000E+000 - - - - - - 1.500000000000000E+001 - - - 1.200000000000000E+002 - - - 869 - - -F - - - - 18763 - - - - 6615 - - - - - -F - - -F - - -F - - -F - - - - - 0 - - - 1 - - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - -F - - - - -PBE - - -F - - -F - - - - - 4 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - -pbc - - - - -F - - -F - - -F - - - - - 3 - - - - - - - - - 0.000000000000000E+000 - - - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - - - - - - 3 - - - 1 - - -F - - - 8 - - - 4 - - - 8.000000000000000E+000 - - - - - 2.022273445778091E-001 - - - - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 2.500000000000000E-001 - - - - - - - - 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001 - - - 1.000000000000000E+000 - - - - - - - - 0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001 - - - 7.500000000000000E-001 - - - - - - - - - 869 - - - - 869 - - - - - 832 - - - - - 806 - - - - diff --git a/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/aiida.out b/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/aiida.out index d1c7ed58d..3ca975031 100644 --- a/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/aiida.out +++ b/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/aiida.out @@ -1,14 +1,18 @@ - Program PWSCF v.6.1 (svn rev. 13369) starts on 9Jul2019 at 16:33:25 + Program PWSCF v.6.6 starts on 10Feb2023 at 13:11: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Fft bands division: nmany = 1 Reading input from aiida.in Current dimensions of program PWSCF are: @@ -19,6 +23,8 @@ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead G-vector sticks info -------------------- @@ -31,7 +37,7 @@ lattice parameter (alat) = 7.2558 a.u. unit-cell volume = 270.1072 (a.u.)^3 number of atoms/cell = 2 - number of atomic types = 2 + number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 30.0000 Ry @@ -39,64 +45,49 @@ convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) - nstep = 3 + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + nstep = 1 celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.707107 0.707107 0.000000 ) - a(2) = ( 0.707107 0.000000 0.707107 ) - a(3) = ( 0.000000 0.707107 0.707107 ) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.707107 0.707107 -0.707107 ) - b(2) = ( 0.707107 -0.707107 0.707107 ) - b(3) = ( -0.707107 0.707107 0.707107 ) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) PseudoPot. # 1 for Si read from file: ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: - l(1) = 0 - l(2) = 0 - l(3) = 1 - l(4) = 1 - l(5) = 2 - l(6) = 2 - Q(r) pseudized with 0 coefficients - - - PseudoPot. # 2 for Si read from file: - ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF - MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 - Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential - Si1 4.00 28.08550 Si( 1.00) - Si2 4.00 28.08550 Si( 1.00) + Si 4.00 28.08500 Si( 1.00) 4 Sym. Ops. (no inversion) found s frac. trans. - isym = 1 identity + isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) @@ -107,543 +98,388 @@ ( 0.0000000 0.0000000 1.0000000 ) - isym = 2 180 deg rotation - cart. axis [0,0,1] + isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( -1 0 0 ) ( -1 0 1 ) ( -1 1 0 ) - cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) - isym = 3 inv. 180 deg rotation - cart. axis [1,1,0] + isym = 3 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s( 3) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) - cart. s( 3) = ( 0.0000000 -1.0000000 0.0000000 ) - ( -1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 0.0000000 1.0000000 ) + cart. s( 3) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) - isym = 4 inv. 180 deg rotation - cart. axis [1,-1,0] + isym = 4 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s( 4) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) - cart. s( 4) = ( 0.0000000 1.0000000 0.0000000 ) - ( 1.0000000 0.0000000 0.0000000 ) + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) Cartesian axes site n. atom positions (alat units) - 1 Si1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si2 tau( 2) = ( 0.3535534 0.3535534 0.3721615 ) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.6094401 0.3535534 0.3535534 ) Crystallographic axes site n. atom positions (cryst. coord.) - 1 Si1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) - 2 Si2 tau( 2) = ( 0.2368421 0.2631579 0.2631579 ) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.0690608 0.4309392 0.4309392 ) number of k points= 5 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3535534 -0.3535534 -0.3535534), wk = 0.5000000 - k( 3) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.2500000 + k( 2) = ( -0.3535534 -0.3535534 0.3535534), wk = 0.5000000 + k( 3) = ( -0.7071068 0.0000000 0.0000000), wk = 0.2500000 k( 4) = ( -0.3535534 -0.3535534 -0.3535534), wk = 0.5000000 - k( 5) = ( -0.7071068 0.0000000 0.0000000), wk = 0.5000000 + k( 5) = ( 0.0000000 -0.7071068 0.0000000), wk = 0.5000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000 k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000 k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.5000000 - k( 5) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.5000000 + k( 5) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.5000000 Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25) - Estimated max dynamical RAM per process > 11.20MB - - Initial potential from superposition of free atoms - - starting charge 7.99888, renormalised to 8.00000 - Starting wfc are 8 randomized atomic wfcs - - total cpu time spent up to now is 1.5 secs - - per-process dynamical memory: 23.1 Mb - - Self-consistent Calculation - - iteration # 1 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.00E-02, avg # of iterations = 2.0 + Dynamical RAM for wfc: 0.05 MB - total cpu time spent up to now is 1.8 secs + Dynamical RAM for wfc (w. buffer): 0.27 MB - total energy = -22.64012205 Ry - Harris-Foulkes estimate = -22.66909738 Ry - estimated scf accuracy < 0.10568828 Ry + Dynamical RAM for str. fact: 0.26 MB - iteration # 2 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.32E-03, avg # of iterations = 1.0 + Dynamical RAM for local pot: 0.00 MB - total cpu time spent up to now is 2.1 secs + Dynamical RAM for nlocal pot: 0.41 MB - total energy = -22.64655389 Ry - Harris-Foulkes estimate = -22.64682590 Ry - estimated scf accuracy < 0.00521948 Ry + Dynamical RAM for qrad: 1.24 MB - iteration # 3 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 6.52E-05, avg # of iterations = 3.0 + Dynamical RAM for rho,v,vnew: 1.84 MB - total cpu time spent up to now is 2.3 secs + Dynamical RAM for rhoin: 0.61 MB - total energy = -22.64833846 Ry - Harris-Foulkes estimate = -22.64841765 Ry - estimated scf accuracy < 0.00027785 Ry + Dynamical RAM for rho*nmix: 4.12 MB - iteration # 4 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 3.47E-06, avg # of iterations = 2.0 + Dynamical RAM for G-vectors: 1.01 MB - total cpu time spent up to now is 2.6 secs + Dynamical RAM for h,s,v(r/c): 0.00 MB - total energy = -22.64835823 Ry - Harris-Foulkes estimate = -22.64843482 Ry - estimated scf accuracy < 0.00016365 Ry + Dynamical RAM for : 0.00 MB - iteration # 5 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 2.05E-06, avg # of iterations = 1.4 + Dynamical RAM for psi: 0.09 MB - total cpu time spent up to now is 2.9 secs + Dynamical RAM for hpsi: 0.09 MB - End of self-consistent calculation + Dynamical RAM for spsi: 0.09 MB - k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): + Dynamical RAM for wfcinit/wfcrot: 0.18 MB - -5.5224 6.1522 6.5183 6.8594 + Dynamical RAM for addusdens: 48.45 MB - occupation numbers - 1.0000 1.0000 1.0000 1.0000 + Dynamical RAM for addusforce: 49.10 MB - k = 0.3536-0.3536-0.3536 ( 754 PWs) bands (ev): + Estimated static dynamical RAM per process > 12.07 MB - -3.0854 -0.7205 5.1396 5.4951 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k = 0.0000 0.0000-0.7071 ( 740 PWs) bands (ev): - - -1.5866 -1.1122 3.4545 3.6985 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k =-0.3536-0.3536-0.3536 ( 754 PWs) bands (ev): - - -3.2570 -0.3612 5.0426 5.4341 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k =-0.7071 0.0000 0.0000 ( 740 PWs) bands (ev): - - -1.3612 -1.3611 3.5944 3.5948 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - highest occupied level (ev): 6.8594 - -! total energy = -22.64837144 Ry - Harris-Foulkes estimate = -22.64837143 Ry - estimated scf accuracy < 0.00000037 Ry - - The total energy is the sum of the following terms: - - one-electron contribution = 5.27086937 Ry - hartree contribution = 1.26988560 Ry - xc contribution = -12.39469663 Ry - ewald contribution = -16.79442979 Ry - - convergence has been achieved in 5 iterations - - Forces acting on atoms (cartesian axes, Ry/au): - - atom 1 type 1 force = -0.00000000 0.00000000 0.04912923 - atom 2 type 2 force = 0.00000000 -0.00000000 -0.04912923 - The non-local contrib. to forces - atom 1 type 1 force = -0.00000000 0.00000000 0.03170964 - atom 2 type 2 force = 0.00000000 0.00000000 -0.03128178 - The ionic contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.06672683 - atom 2 type 2 force = 0.00000000 -0.00000000 -0.06672683 - The local contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 -0.04554518 - atom 2 type 2 force = -0.00000000 -0.00000000 0.04522141 - The core correction contribution to forces - atom 1 type 1 force = 0.00000000 -0.00000000 -0.00369459 - atom 2 type 2 force = 0.00000000 0.00000000 0.00366862 - The Hubbard contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 - The SCF correction term to forces - atom 1 type 1 force = -0.00000000 0.00000000 -0.00003748 - atom 2 type 2 force = -0.00000000 0.00000000 0.00001933 - - Total force = 0.069479 Total SCF correction = 0.000042 - - BFGS Geometry Optimization + Estimated max dynamical RAM per process > 61.17 MB - number of scf cycles = 1 - number of bfgs steps = 0 - - energy new = -22.6483714384 Ry - - new trust radius = 0.0491292327 bohr - new conv_thr = 0.0000010000 Ry - - -ATOMIC_POSITIONS (angstrom) -Si1 0.000000000 0.000000000 0.025998070 -Si2 1.357500000 1.357500000 1.402949298 - - - - Writing output data file aiida.save - NEW-OLD atomic charge density approx. for the potential + Initial potential from superposition of free atoms - total cpu time spent up to now is 3.3 secs + starting charge 7.99888, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs - per-process dynamical memory: 21.9 Mb + total cpu time spent up to now is 0.5 secs Self-consistent Calculation - iteration # 1 ecut= 30.00 Ry beta=0.70 + iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 4.8 + ethr = 1.00E-02, avg # of iterations = 2.0 - total cpu time spent up to now is 3.6 secs + total cpu time spent up to now is 0.6 secs - total energy = -22.65144307 Ry - Harris-Foulkes estimate = -22.65143446 Ry - estimated scf accuracy < 0.00007677 Ry + total energy = -22.32662371 Ry + estimated scf accuracy < 0.10751365 Ry - iteration # 2 ecut= 30.00 Ry beta=0.70 + iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 9.60E-07, avg # of iterations = 1.0 + ethr = 1.34E-03, avg # of iterations = 1.2 - total cpu time spent up to now is 3.9 secs + total cpu time spent up to now is 0.7 secs - total energy = -22.65144556 Ry - Harris-Foulkes estimate = -22.65144407 Ry - estimated scf accuracy < 0.00000682 Ry + total energy = -22.33357102 Ry + estimated scf accuracy < 0.00420184 Ry - iteration # 3 ecut= 30.00 Ry beta=0.70 + iteration # 3 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 8.52E-08, avg # of iterations = 1.2 - - total cpu time spent up to now is 4.2 secs - - End of self-consistent calculation - - k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): - - -5.5156 6.4098 6.5072 6.6027 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k = 0.3536-0.3536-0.3536 ( 754 PWs) bands (ev): - - -3.1403 -0.5854 5.2372 5.3378 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k = 0.0000 0.0000-0.7071 ( 740 PWs) bands (ev): - - -1.4131 -1.2834 3.5520 3.6186 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k =-0.3536-0.3536-0.3536 ( 754 PWs) bands (ev): - - -3.1872 -0.4873 5.2143 5.3175 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 + ethr = 5.25E-05, avg # of iterations = 4.0 - k =-0.7071 0.0000 0.0000 ( 740 PWs) bands (ev): - - -1.3492 -1.3491 3.5866 3.5867 + total cpu time spent up to now is 0.8 secs - occupation numbers - 1.0000 1.0000 1.0000 1.0000 + total energy = -22.33604306 Ry + estimated scf accuracy < 0.00053191 Ry - highest occupied level (ev): 6.6027 + iteration # 4 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.65E-06, avg # of iterations = 3.2 -! total energy = -22.65144597 Ry - Harris-Foulkes estimate = -22.65144595 Ry - estimated scf accuracy < 0.00000003 Ry + total cpu time spent up to now is 1.0 secs - The total energy is the sum of the following terms: + total energy = -22.33622407 Ry + estimated scf accuracy < 0.00007582 Ry - one-electron contribution = 5.27231512 Ry - hartree contribution = 1.26897112 Ry - xc contribution = -12.39412374 Ry - ewald contribution = -16.79860847 Ry - - convergence has been achieved in 3 iterations + iteration # 5 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.48E-07, avg # of iterations = 5.6 - Forces acting on atoms (cartesian axes, Ry/au): + total cpu time spent up to now is 1.1 secs - atom 1 type 1 force = 0.00000000 0.00000000 0.01344212 - atom 2 type 2 force = 0.00000000 0.00000000 -0.01344212 - The non-local contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00864093 - atom 2 type 2 force = 0.00000000 -0.00000000 -0.00850989 - The ionic contribution to forces - atom 1 type 1 force = -0.00000000 0.00000000 0.01823543 - atom 2 type 2 force = 0.00000000 -0.00000000 -0.01823543 - The local contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 -0.01240510 - atom 2 type 2 force = 0.00000000 0.00000000 0.01230890 - The core correction contribution to forces - atom 1 type 1 force = 0.00000000 -0.00000000 -0.00098087 - atom 2 type 2 force = 0.00000000 0.00000000 0.00103133 - The Hubbard contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 - The SCF correction term to forces - atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000506 - atom 2 type 2 force = 0.00000000 -0.00000000 0.00000619 + total energy = -22.33626590 Ry + estimated scf accuracy < 0.00007203 Ry - Total force = 0.019010 Total SCF correction = 0.000008 + iteration # 6 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.00E-07, avg # of iterations = 1.2 - number of scf cycles = 2 - number of bfgs steps = 1 + total cpu time spent up to now is 1.2 secs - energy old = -22.6483714384 Ry - energy new = -22.6514459658 Ry + total energy = -22.33626270 Ry + estimated scf accuracy < 0.00001520 Ry - CASE: energy _new < energy _old + iteration # 7 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.90E-07, avg # of iterations = 5.8 - new trust radius = 0.0185053062 bohr - new conv_thr = 0.0000001344 Ry + total cpu time spent up to now is 1.3 secs + total energy = -22.33627727 Ry + estimated scf accuracy < 0.00000979 Ry -ATOMIC_POSITIONS (angstrom) -Si1 0.000000000 0.000000000 0.035790656 -Si2 1.357500000 1.357500000 1.393156712 - + iteration # 8 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.22E-07, avg # of iterations = 1.0 + total cpu time spent up to now is 1.4 secs - Writing output data file aiida.save - NEW-OLD atomic charge density approx. for the potential + total energy = -22.33627688 Ry + estimated scf accuracy < 0.00001278 Ry - total cpu time spent up to now is 4.6 secs + iteration # 9 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.22E-07, avg # of iterations = 1.0 - per-process dynamical memory: 21.9 Mb + total cpu time spent up to now is 1.6 secs - Self-consistent Calculation + total energy = -22.33627040 Ry + estimated scf accuracy < 0.00001164 Ry - iteration # 1 ecut= 30.00 Ry beta=0.70 + iteration # 10 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 4.0 + ethr = 1.22E-07, avg # of iterations = 4.0 - total cpu time spent up to now is 5.0 secs + total cpu time spent up to now is 1.8 secs - total energy = -22.65169150 Ry - Harris-Foulkes estimate = -22.65169011 Ry - estimated scf accuracy < 0.00001040 Ry + total energy = -22.33627345 Ry + estimated scf accuracy < 0.00000377 Ry - iteration # 2 ecut= 30.00 Ry beta=0.70 + iteration # 11 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.30E-07, avg # of iterations = 1.2 + ethr = 4.71E-08, avg # of iterations = 1.4 - total cpu time spent up to now is 5.3 secs + total cpu time spent up to now is 1.9 secs - total energy = -22.65169220 Ry - Harris-Foulkes estimate = -22.65169200 Ry - estimated scf accuracy < 0.00000101 Ry + total energy = -22.33627335 Ry + estimated scf accuracy < 0.00000128 Ry - iteration # 3 ecut= 30.00 Ry beta=0.70 + iteration # 12 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.27E-08, avg # of iterations = 1.2 + ethr = 1.60E-08, avg # of iterations = 2.0 - total cpu time spent up to now is 5.6 secs + total cpu time spent up to now is 2.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): - -5.5150 6.5057 6.5063 6.5069 + -6.0595 3.0818 6.7230 7.4248 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.3536-0.3536-0.3536 ( 754 PWs) bands (ev): + k =-0.3536-0.3536 0.3536 ( 754 PWs) bands (ev): - -3.1633 -0.5357 5.2763 5.2769 + -3.0198 -2.5526 5.1999 6.7805 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.0000 0.0000-0.7071 ( 740 PWs) bands (ev): + k =-0.7071 0.0000 0.0000 ( 740 PWs) bands (ev): - -1.3485 -1.3478 3.5858 3.5862 + -3.5804 0.7669 1.6982 3.9413 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3536-0.3536-0.3536 ( 754 PWs) bands (ev): - -3.1630 -0.5363 5.2764 5.2770 + -4.4630 0.6787 2.5986 6.6548 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k =-0.7071 0.0000 0.0000 ( 740 PWs) bands (ev): + k = 0.0000-0.7071 0.0000 ( 740 PWs) bands (ev): - -1.3482 -1.3482 3.5860 3.5860 + -2.2666 -2.2664 4.4288 4.4290 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - highest occupied level (ev): 6.5069 + highest occupied level (ev): 7.4248 -! total energy = -22.65169229 Ry - Harris-Foulkes estimate = -22.65169229 Ry - estimated scf accuracy < 2.6E-09 Ry +! total energy = -22.33627328 Ry + estimated scf accuracy < 0.00000041 Ry The total energy is the sum of the following terms: + one-electron contribution = 4.99326179 Ry + hartree contribution = 1.35479708 Ry + xc contribution = -12.44531417 Ry + ewald contribution = -16.23901797 Ry - one-electron contribution = 5.27240490 Ry - hartree contribution = 1.26895212 Ry - xc contribution = -12.39410565 Ry - ewald contribution = -16.79894365 Ry - - convergence has been achieved in 3 iterations + convergence has been achieved in 12 iterations Forces acting on atoms (cartesian axes, Ry/au): - atom 1 type 1 force = 0.00000000 0.00000000 -0.00010180 - atom 2 type 2 force = 0.00000000 0.00000000 0.00010180 + atom 1 type 1 force = 0.16212208 0.00000000 0.00000000 + atom 2 type 1 force = -0.16212208 0.00000000 0.00000000 The non-local contrib. to forces - atom 1 type 1 force = 0.00000000 -0.00000000 0.00000298 - atom 2 type 2 force = 0.00000000 -0.00000000 0.00006916 + atom 1 type 1 force = 0.17245688 0.00000000 0.00000000 + atom 2 type 1 force = -0.17241605 0.00000000 0.00000000 The ionic contribution to forces - atom 1 type 1 force = -0.00000000 0.00000000 -0.00012561 - atom 2 type 2 force = 0.00000000 -0.00000000 0.00012561 + atom 1 type 1 force = 0.32660339 -0.00000000 -0.00000000 + atom 2 type 1 force = -0.32660339 0.00000000 0.00000000 The local contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00001663 - atom 2 type 2 force = 0.00000000 0.00000000 -0.00006372 + atom 1 type 1 force = -0.31676535 0.00000000 0.00000000 + atom 2 type 1 force = 0.31670946 -0.00000000 -0.00000000 The core correction contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 0.00003394 - atom 2 type 2 force = 0.00000000 0.00000000 0.00002591 + atom 1 type 1 force = -0.02014328 0.00000000 0.00000000 + atom 2 type 1 force = 0.02018436 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces - atom 1 type 1 force = -0.00000000 0.00000000 0.00001294 - atom 2 type 2 force = -0.00000000 -0.00000000 -0.00001248 + atom 1 type 1 force = -0.00000814 -0.00000000 -0.00000000 + atom 2 type 1 force = 0.00002497 0.00000000 0.00000000 + + Total force = 0.229275 Total SCF correction = 0.000026 - Total force = 0.000144 Total SCF correction = 0.000018 - SCF correction compared to forces is large: reduce conv_thr to get better values + BFGS Geometry Optimization - number of scf cycles = 3 - number of bfgs steps = 2 + number of scf cycles = 1 + number of bfgs steps = 0 - energy old = -22.6514459658 Ry - energy new = -22.6516922879 Ry + energy new = -22.3362732799 Ry - CASE: energy _new < energy _old + new trust radius = 0.1621220787 bohr - new trust radius = 0.0001390859 bohr - new conv_thr = 0.0000000100 Ry + The maximum number of steps has been reached. + End of BFGS Geometry Optimization ATOMIC_POSITIONS (angstrom) -Si1 -0.000000000 -0.000000000 0.035717055 -Si2 1.357500000 1.357500000 1.393230313 +Si 0.0857913094 0.0000000000 0.0000000000 +Si 2.2542086906 1.3574999941 1.3574999941 + - Writing output data file aiida.save + Writing output data file ./out/aiida.save/ + NEW-OLD atomic charge density approx. for the potential + + Writing output data file ./out/aiida.save/ - init_run : 1.03s CPU 1.06s WALL ( 1 calls) - electrons : 2.75s CPU 3.77s WALL ( 4 calls) - update_pot : 0.22s CPU 0.23s WALL ( 3 calls) - forces : 0.52s CPU 0.72s WALL ( 4 calls) + init_run : 0.22s CPU 0.25s WALL ( 1 calls) + electrons : 1.27s CPU 1.58s WALL ( 1 calls) + update_pot : 0.04s CPU 0.04s WALL ( 1 calls) + forces : 0.16s CPU 0.18s WALL ( 1 calls) Called by init_run: - wfcinit : 0.02s CPU 0.03s WALL ( 1 calls) + wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 5 calls) - wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 5 calls) - potinit : 0.04s CPU 0.04s WALL ( 1 calls) + wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 5 calls) + potinit : 0.02s CPU 0.02s WALL ( 1 calls) + hinit0 : 0.17s CPU 0.18s WALL ( 1 calls) Called by electrons: - c_bands : 0.56s CPU 0.58s WALL ( 13 calls) - sum_band : 1.07s CPU 1.62s WALL ( 13 calls) - v_of_rho : 0.48s CPU 0.49s WALL ( 16 calls) - v_h : 0.00s CPU 0.02s WALL ( 16 calls) - v_xc : 0.57s CPU 0.59s WALL ( 20 calls) - newd : 0.94s CPU 1.54s WALL ( 16 calls) - mix_rho : 0.03s CPU 0.02s WALL ( 13 calls) + c_bands : 0.24s CPU 0.28s WALL ( 12 calls) + sum_band : 0.41s CPU 0.53s WALL ( 12 calls) + v_of_rho : 0.22s CPU 0.27s WALL ( 14 calls) + v_h : 0.01s CPU 0.01s WALL ( 14 calls) + v_xc : 0.23s CPU 0.29s WALL ( 15 calls) + newd : 0.46s CPU 0.60s WALL ( 14 calls) + mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: - init_us_2 : 0.06s CPU 0.07s WALL ( 155 calls) - cegterg : 0.50s CPU 0.50s WALL ( 65 calls) + init_us_2 : 0.02s CPU 0.02s WALL ( 130 calls) + cegterg : 0.20s CPU 0.23s WALL ( 60 calls) Called by sum_band: - sum_band:bec : 0.00s CPU 0.00s WALL ( 65 calls) - addusdens : 0.92s CPU 1.45s WALL ( 13 calls) + sum_band:wei : 0.00s CPU 0.00s WALL ( 12 calls) + sum_band:loo : 0.04s CPU 0.04s WALL ( 12 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 60 calls) + sum_band:ini : 0.01s CPU 0.01s WALL ( 60 calls) + sum_band:cal : 0.01s CPU 0.01s WALL ( 60 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 60 calls) + addusdens : 0.36s CPU 0.47s WALL ( 12 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 12 calls) + addusd:dgemm : 0.12s CPU 0.20s WALL ( 12 calls) + addusd:qvan2 : 0.18s CPU 0.19s WALL ( 12 calls) Called by *egterg: - h_psi : 0.45s CPU 0.46s WALL ( 216 calls) - s_psi : 0.02s CPU 0.03s WALL ( 216 calls) - g_psi : 0.00s CPU 0.00s WALL ( 146 calls) - cdiaghg : 0.01s CPU 0.01s WALL ( 191 calls) - cegterg:over : 0.02s CPU 0.01s WALL ( 146 calls) - cegterg:upda : 0.01s CPU 0.01s WALL ( 146 calls) - cegterg:last : 0.00s CPU 0.00s WALL ( 77 calls) + cdiaghg : 0.01s CPU 0.01s WALL ( 222 calls) + cegterg:over : 0.01s CPU 0.01s WALL ( 162 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 162 calls) + cegterg:last : 0.01s CPU 0.01s WALL ( 124 calls) + h_psi : 0.16s CPU 0.18s WALL ( 227 calls) + s_psi : 0.02s CPU 0.03s WALL ( 227 calls) + g_psi : 0.00s CPU 0.00s WALL ( 162 calls) Called by h_psi: - h_psi:pot : 0.45s CPU 0.46s WALL ( 216 calls) - h_psi:calbec : 0.04s CPU 0.03s WALL ( 216 calls) - vloc_psi : 0.38s CPU 0.39s WALL ( 216 calls) - add_vuspsi : 0.02s CPU 0.03s WALL ( 216 calls) + h_psi:calbec : 0.02s CPU 0.03s WALL ( 227 calls) + vloc_psi : 0.11s CPU 0.12s WALL ( 227 calls) + add_vuspsi : 0.02s CPU 0.03s WALL ( 227 calls) General routines - calbec : 0.06s CPU 0.06s WALL ( 361 calls) - fft : 0.25s CPU 0.29s WALL ( 291 calls) - ffts : 0.00s CPU 0.01s WALL ( 29 calls) - fftw : 0.40s CPU 0.41s WALL ( 1842 calls) - interpolate : 0.04s CPU 0.04s WALL ( 29 calls) + calbec : 0.04s CPU 0.04s WALL ( 307 calls) + fft : 0.13s CPU 0.15s WALL ( 192 calls) + ffts : 0.00s CPU 0.00s WALL ( 26 calls) + fftw : 0.11s CPU 0.12s WALL ( 1682 calls) + interpolate : 0.01s CPU 0.02s WALL ( 14 calls) davcio : 0.00s CPU 0.00s WALL ( 5 calls) Parallel routines - fft_scatter : 0.05s CPU 0.04s WALL ( 2162 calls) - PWSCF : 5.23s CPU 6.65s WALL + PWSCF : 2.02s CPU 2.43s WALL - This run was terminated on: 16:33:31 9Jul2019 + This run was terminated on: 13:11: 4 10Feb2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/data-file-schema.xml b/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/data-file-schema.xml new file mode 100644 index 000000000..071212397 --- /dev/null +++ b/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/data-file-schema.xml @@ -0,0 +1,716 @@ + + + + + QEXSD_20.04.20 + XML file generated by PWSCF + This run was terminated on: 13:11: 4 10 Feb 2023 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + relax + from_scratch + aiida + ./pseudo/ + ./out/ + false + false + true + low + 10000000 + 1 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + + 2.808500000000000e1 + Si.pbe-n-rrkjus_psl.1.0.0.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 4.421959131624302e0 2.565303203030099e0 2.565303203030099e0 + + + 0.000000000000000e0 5.130606405871226e0 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lattice_symmetry + + -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 + 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 + 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + + + + lattice_symmetry + + 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 + 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 + + + + lattice_symmetry + + 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 + 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 + 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + + + + lattice_symmetry + + 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 + 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 + -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 + + + + lattice_symmetry + + -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0 + 1.000000000000000e0 0.000000000000000e0 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-1.000000000000000e0 0.000000000000000e0 + 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 + -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + + + + lattice_symmetry + + -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 + + + + lattice_symmetry + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 + + + + lattice_symmetry + + 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 + 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + lattice_symmetry + + 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 + -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 + + + + lattice_symmetry + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 + -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + + + + lattice_symmetry + + -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + lattice_symmetry + + 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 + + + + + false + 1.500000000000000e1 + 1.200000000000000e2 + + + + 16889 + 5985 + 754 + + -7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1 + 7.071067811865476e-1 -7.071067811865476e-1 7.071067811865476e-1 + 7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1 + + + + PBE + + + false + false + false + 0.000000000000000e0 + 0.000000000000000e0 + false + + + -1.116813663997458e1 + 4.262866316159220e-1 + 6.634943167993828e-1 + -3.416102867335242e0 + -6.213791882652459e0 + -8.119508987015450e0 + + + false + false + false + 4 + 8.000000000000000e0 + 8 + true + 2.728547717256589e-1 + 2.728547717256589e-1 + + Monkhorst-Pack + + 5 + fixed + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 749 + + -2.226809926145025e-1 1.132552780412382e-1 2.470674525637625e-1 2.728547717256589e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + -3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1 + 754 + + -1.109757885060834e-1 -9.380615115810961e-2 1.910917468371538e-1 2.491771123724660e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + -7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0 + 740 + + -1.315785576586294e-1 2.818300226965187e-2 6.240597423937722e-2 1.448404080047300e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + -3.535533905932739e-1 -3.535533905932739e-1 -3.535533905932739e-1 + 754 + + -1.640106404648248e-1 2.494063972408629e-2 9.549520880726270e-2 2.445577404771031e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + 0.000000000000000e0 -7.071067811865477e-1 0.000000000000000e0 + 740 + + -8.329751896707746e-2 -8.329002811239373e-2 1.627549526730655e-1 1.627623212635522e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + + 8.106103934957599e-2 0.000000000000000e0 0.000000000000000e0 + -8.106103934957599e-2 0.000000000000000e0 0.000000000000000e0 + + + 0 + + + 2.018583000000000e0 + 2.429009914398193e0 + + + 1.273042000000000e0 + 1.581326961517334e0 + + + + diff --git a/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/data-file.xml b/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/data-file.xml deleted file mode 100644 index a1c1ee58a..000000000 --- a/tests/parsers/fixtures/pw/relax_failed_not_converged_nstep/data-file.xml +++ /dev/null @@ -1,398 +0,0 @@ - - - - - - -
- - -
- - -T - - -T - - -F - - -F - - -F - - -F - - - - -None - - -free - - - 7.255773225898359E+000 - - - 7.255773225898359E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - - - - - 5.302406092134177E+000 5.302406092134177E+000 -8.673617379884035E-019 - - - 5.302406092134177E+000 -4.040977760229933E-017 5.302406092134177E+000 - - --4.443939022548928E-017 5.302406092134177E+000 5.302406092134177E+000 - - - - - - 6.841962969096137E-001 6.841962969096137E-001 -6.841962969096137E-001 - - - 6.841962969096137E-001 -6.841962969096137E-001 6.841962969096137E-001 - - --6.841962969096137E-001 6.841962969096137E-001 6.841962969096137E-001 - - - - - - 2 - - - 1 - - - - -Si - - - 2.808550000000000E+001 - - -Si.pbe-n-rrkjus_psl.1.0.0.UPF - - - -./pseudo/ - - - - - - - - 1 - - - 1 - - -T - - -F - - -T - - -F - - - 2 - - - - - - 1 0 0 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - -F - - -F - - - 1 - - - 5.000000000000000E-001 - - - 1.000000000000000E-001 - - - 0.000000000000000E+000 - - -F - - - 5.000000000000000E-001 - - -F - - -F - - - 4.499999880790710E-001 - - - 5.500000119209290E-001 - - - 0.000000000000000E+000 - - - - - - 1.500000000000000E+001 - - - 1.200000000000000E+002 - - - 869 - - -F - - - - 18763 - - - - 6615 - - - - - -F - - -F - - -F - - -F - - - - - 0 - - - 1 - - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - -F - - - - -PBE - - -F - - -F - - - - - 4 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - -pbc - - - - -F - - -F - - -F - - - - - 3 - - - - - - - - - 0.000000000000000E+000 - - - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - - - - - - 3 - - - 1 - - -F - - - 8 - - - 4 - - - 8.000000000000000E+000 - - - - - 2.022273445778091E-001 - - - - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 2.500000000000000E-001 - - - - - - - - 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001 - - - 1.000000000000000E+000 - - - - - - - - 0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001 - - - 7.500000000000000E-001 - - - - - - - - - 869 - - - - 869 - - - - - 832 - - - - - 806 - - - - diff --git a/tests/parsers/fixtures/pw/relax_success/aiida.out b/tests/parsers/fixtures/pw/relax_success/aiida.out index 9e0f02eb5..eeeb0dbe5 100644 --- a/tests/parsers/fixtures/pw/relax_success/aiida.out +++ b/tests/parsers/fixtures/pw/relax_success/aiida.out @@ -1,14 +1,18 @@ - Program PWSCF v.6.1 (svn rev. 13369) starts on 9Jul2019 at 15:57: 9 + Program PWSCF v.6.6 starts on 10Feb2023 at 12:53:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Fft bands division: nmany = 1 Reading input from aiida.in Current dimensions of program PWSCF are: @@ -19,6 +23,8 @@ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead G-vector sticks info -------------------- @@ -39,7 +45,8 @@ convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) nstep = 50 @@ -47,40 +54,40 @@ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.707107 0.707107 0.000000 ) - a(2) = ( 0.707107 0.000000 0.707107 ) - a(3) = ( 0.000000 0.707107 0.707107 ) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.707107 0.707107 -0.707107 ) - b(2) = ( 0.707107 -0.707107 0.707107 ) - b(3) = ( -0.707107 0.707107 0.707107 ) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) PseudoPot. # 1 for Si read from file: ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) + Si 4.00 28.08500 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) s frac. trans. - isym = 1 identity + isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) @@ -91,18 +98,18 @@ ( 0.0000000 0.0000000 1.0000000 ) - isym = 2 180 deg rotation - cart. axis [0,0,1] + isym = 2 180 deg rotation - cart. axis [0,0,1] - cryst. s( 2) = ( -1 0 0 ) - ( -1 0 1 ) - ( -1 1 0 ) + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 3 180 deg rotation - cart. axis [0,1,0] + isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 0 -1 1 ) ( 0 -1 0 ) @@ -113,62 +120,62 @@ ( 0.0000000 0.0000000 -1.0000000 ) - isym = 4 180 deg rotation - cart. axis [1,0,0] + isym = 4 180 deg rotation - cart. axis [1,0,0] - cryst. s( 4) = ( 0 1 -1 ) - ( 1 0 -1 ) - ( 0 0 -1 ) + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 5 180 deg rotation - cart. axis [1,1,0] + isym = 5 180 deg rotation - cart. axis [1,1,0] - cryst. s( 5) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 6 180 deg rotation - cart. axis [1,-1,0] + isym = 6 180 deg rotation - cart. axis [1,-1,0] - cryst. s( 6) = ( -1 0 0 ) f =( -0.2500000 ) + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 7 90 deg rotation - cart. axis [0,0,-1] + isym = 7 90 deg rotation - cart. axis [0,0,-1] - cryst. s( 7) = ( 0 1 -1 ) f =( -0.2500000 ) + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 8 90 deg rotation - cart. axis [0,0,1] + isym = 8 90 deg rotation - cart. axis [0,0,1] - cryst. s( 8) = ( 0 -1 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 9 180 deg rotation - cart. axis [1,0,1] + isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) @@ -179,7 +186,7 @@ ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 10 180 deg rotation - cart. axis [-1,0,1] + isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) @@ -190,161 +197,161 @@ ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 11 90 deg rotation - cart. axis [0,1,0] + isym = 11 90 deg rotation - cart. axis [0,1,0] - cryst. s(11) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 12 90 deg rotation - cart. axis [0,-1,0] + isym = 12 90 deg rotation - cart. axis [0,-1,0] - cryst. s(12) = ( 0 0 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 13 180 deg rotation - cart. axis [0,1,1] + isym = 13 180 deg rotation - cart. axis [0,1,1] - cryst. s(13) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 14 180 deg rotation - cart. axis [0,1,-1] + isym = 14 180 deg rotation - cart. axis [0,1,-1] - cryst. s(14) = ( 0 -1 0 ) f =( -0.2500000 ) - ( -1 0 0 ) ( -0.2500000 ) + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 15 90 deg rotation - cart. axis [-1,0,0] + isym = 15 90 deg rotation - cart. axis [-1,0,0] - cryst. s(15) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 16 90 deg rotation - cart. axis [1,0,0] + isym = 16 90 deg rotation - cart. axis [1,0,0] - cryst. s(16) = ( 0 1 0 ) f =( -0.2500000 ) - ( 0 1 -1 ) ( -0.2500000 ) + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(17) = ( 0 1 0 ) - ( 0 0 1 ) + cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) + ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 18 120 deg rotation - cart. axis [-1,1,1] + isym = 18 120 deg rotation - cart. axis [-1,1,1] - cryst. s(18) = ( 0 -1 0 ) - ( 1 -1 0 ) + cryst. s(18) = ( 1 -1 0 ) ( 0 -1 1 ) + ( 0 -1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 19 120 deg rotation - cart. axis [1,1,-1] + isym = 19 120 deg rotation - cart. axis [1,1,-1] - cryst. s(19) = ( 1 0 -1 ) - ( 0 0 -1 ) - ( 0 1 -1 ) + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 20 120 deg rotation - cart. axis [1,-1,1] + isym = 20 120 deg rotation - cart. axis [1,-1,1] - cryst. s(20) = ( -1 0 1 ) - ( -1 1 0 ) - ( -1 0 0 ) + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 21 120 deg rotation - cart. axis [1,1,1] + isym = 21 120 deg rotation - cart. axis [1,1,1] - cryst. s(21) = ( 0 0 1 ) + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) ( 1 0 0 ) - ( 0 1 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 22 120 deg rotation - cart. axis [-1,1,-1] + isym = 22 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(22) = ( 0 0 -1 ) - ( 0 1 -1 ) - ( 1 0 -1 ) + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 23 120 deg rotation - cart. axis [1,-1,-1] + isym = 23 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(23) = ( -1 1 0 ) - ( -1 0 0 ) - ( -1 0 1 ) + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 24 120 deg rotation - cart. axis [-1,-1,1] + isym = 24 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(24) = ( 1 -1 0 ) + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) ( 0 -1 1 ) - ( 0 -1 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 25 inversion + isym = 25 inversion cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) @@ -355,18 +362,18 @@ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] - cryst. s(26) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) @@ -377,62 +384,62 @@ ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] - cryst. s(28) = ( 0 -1 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] - cryst. s(29) = ( -1 0 0 ) - ( -1 1 0 ) - ( -1 0 1 ) + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] - cryst. s(30) = ( 1 0 0 ) + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) ( 0 0 1 ) - ( 0 1 0 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] - cryst. s(31) = ( 0 -1 1 ) + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) ( 1 -1 0 ) - ( 0 -1 0 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] - cryst. s(32) = ( 0 1 -1 ) - ( 0 0 -1 ) - ( 1 0 -1 ) + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 1 -1 0 ) ( 0 -1 0 ) @@ -443,7 +450,7 @@ ( -1.0000000 0.0000000 0.0000000 ) - isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) @@ -454,66 +461,66 @@ ( 1.0000000 0.0000000 0.0000000 ) - isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] - cryst. s(35) = ( -1 1 0 ) - ( -1 0 1 ) - ( -1 0 0 ) + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] - cryst. s(36) = ( 0 0 -1 ) - ( 1 0 -1 ) - ( 0 1 -1 ) + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] - cryst. s(37) = ( 1 0 -1 ) - ( 0 1 -1 ) - ( 0 0 -1 ) + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] - cryst. s(38) = ( 0 1 0 ) - ( 1 0 0 ) + cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) + ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] - cryst. s(39) = ( -1 0 1 ) - ( -1 0 0 ) - ( -1 1 0 ) + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] - cryst. s(40) = ( 0 -1 0 ) - ( 0 -1 1 ) + cryst. s(40) = ( 0 -1 1 ) ( 1 -1 0 ) + ( 0 -1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) @@ -522,86 +529,86 @@ isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(41) = ( 0 -1 0 ) f =( -0.2500000 ) - ( 0 0 -1 ) ( -0.2500000 ) + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] - cryst. s(42) = ( 0 1 0 ) f =( -0.2500000 ) - ( -1 1 0 ) ( -0.2500000 ) + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] - cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] - cryst. s(44) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] - cryst. s(45) = ( 0 0 -1 ) f =( -0.2500000 ) + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(46) = ( 0 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(47) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 ) + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) @@ -623,8 +630,8 @@ number of k points= 3 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3535534 -0.3535534 -0.3535534), wk = 1.0000000 - k( 3) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.7500000 + k( 2) = ( -0.3535534 -0.3535534 0.3535534), wk = 1.0000000 + k( 3) = ( -0.7071068 0.0000000 0.0000000), wk = 0.7500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 @@ -633,127 +640,166 @@ Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) - Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25) + Smooth grid: 5985 G-vectors FFT dimensions: ( 32, 32, 32) + + Dynamical RAM for wfc: 0.05 MB + + Dynamical RAM for wfc (w. buffer): 0.18 MB + + Dynamical RAM for str. fact: 0.26 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.41 MB + + Dynamical RAM for qrad: 1.24 MB + + Dynamical RAM for rho,v,vnew: 1.84 MB + + Dynamical RAM for rhoin: 0.61 MB + + Dynamical RAM for rho*nmix: 4.12 MB + + Dynamical RAM for G-vectors: 1.01 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.09 MB + + Dynamical RAM for hpsi: 0.09 MB + + Dynamical RAM for spsi: 0.09 MB + + Dynamical RAM for wfcinit/wfcrot: 0.18 MB + + Dynamical RAM for addusdens: 48.45 MB - Estimated max dynamical RAM per process > 10.86MB + Dynamical RAM for addusforce: 49.10 MB + + Estimated static dynamical RAM per process > 11.98 MB + + Estimated max dynamical RAM per process > 61.08 MB Initial potential from superposition of free atoms starting charge 7.99888, renormalised to 8.00000 - Starting wfc are 8 randomized atomic wfcs + Starting wfcs are 8 randomized atomic wfcs - total cpu time spent up to now is 0.9 secs - - per-process dynamical memory: 20.0 Mb + total cpu time spent up to now is 0.6 secs Self-consistent Calculation - iteration # 1 ecut= 30.00 Ry beta=0.70 + iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 - total cpu time spent up to now is 1.1 secs + total cpu time spent up to now is 0.7 secs - total energy = -22.64340821 Ry - Harris-Foulkes estimate = -22.67223092 Ry - estimated scf accuracy < 0.10529730 Ry + total energy = -22.64518980 Ry + estimated scf accuracy < 0.09792017 Ry - iteration # 2 ecut= 30.00 Ry beta=0.70 + iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.32E-03, avg # of iterations = 1.0 + ethr = 1.22E-03, avg # of iterations = 1.0 - total cpu time spent up to now is 1.3 secs + total cpu time spent up to now is 0.7 secs - total energy = -22.64972429 Ry - Harris-Foulkes estimate = -22.65005091 Ry - estimated scf accuracy < 0.00535578 Ry + total energy = -22.64980763 Ry + estimated scf accuracy < 0.00617979 Ry - iteration # 3 ecut= 30.00 Ry beta=0.70 + iteration # 3 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 6.69E-05, avg # of iterations = 3.0 + ethr = 7.72E-05, avg # of iterations = 3.3 - total cpu time spent up to now is 1.5 secs + total cpu time spent up to now is 0.8 secs + + total energy = -22.65163481 Ry + estimated scf accuracy < 0.00022785 Ry + + iteration # 4 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.85E-06, avg # of iterations = 2.7 + + total cpu time spent up to now is 0.9 secs - total energy = -22.65168183 Ry - Harris-Foulkes estimate = -22.65176063 Ry - estimated scf accuracy < 0.00032274 Ry + total energy = -22.65168637 Ry + estimated scf accuracy < 0.00012375 Ry - iteration # 4 ecut= 30.00 Ry beta=0.70 + iteration # 5 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 4.03E-06, avg # of iterations = 2.0 + ethr = 1.55E-06, avg # of iterations = 1.7 - total cpu time spent up to now is 1.7 secs + total cpu time spent up to now is 1.0 secs - total energy = -22.65166000 Ry - Harris-Foulkes estimate = -22.65180752 Ry - estimated scf accuracy < 0.00030752 Ry + total energy = -22.65170219 Ry + estimated scf accuracy < 0.00000126 Ry - iteration # 5 ecut= 30.00 Ry beta=0.70 + iteration # 6 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 3.84E-06, avg # of iterations = 1.3 + ethr = 1.58E-08, avg # of iterations = 7.3 - total cpu time spent up to now is 1.9 secs + total cpu time spent up to now is 1.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): - -5.5131 6.5092 6.5092 6.5092 + -5.5133 6.5084 6.5084 6.5084 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.3536-0.3536-0.3536 ( 754 PWs) bands (ev): + k =-0.3536-0.3536 0.3536 ( 754 PWs) bands (ev): - -3.1608 -0.5344 5.2793 5.2793 + -3.1613 -0.5345 5.2785 5.2785 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.0000 0.0000-0.7071 ( 740 PWs) bands (ev): + k =-0.7071 0.0000 0.0000 ( 740 PWs) bands (ev): - -1.3458 -1.3458 3.5882 3.5882 + -1.3463 -1.3463 3.5876 3.5876 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - highest occupied level (ev): 6.5092 + highest occupied level (ev): 6.5084 -! total energy = -22.65168737 Ry - Harris-Foulkes estimate = -22.65168733 Ry - estimated scf accuracy < 0.00000054 Ry +! total energy = -22.65170508 Ry + estimated scf accuracy < 0.00000043 Ry The total energy is the sum of the following terms: + one-electron contribution = 5.27252556 Ry + hartree contribution = 1.26869371 Ry + xc contribution = -12.39398054 Ry + ewald contribution = -16.79894381 Ry - one-electron contribution = 5.27228525 Ry - hartree contribution = 1.26918029 Ry - xc contribution = -12.39420925 Ry - ewald contribution = -16.79894366 Ry - - convergence has been achieved in 5 iterations + convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces - atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 @@ -764,75 +810,81 @@ End of BFGS Geometry Optimization - Final energy = -22.6516873674 Ry + Final energy = -22.6517050809 Ry Begin final coordinates ATOMIC_POSITIONS (angstrom) -Si 0.000000000 0.000000000 0.000000000 -Si 1.357500000 1.357500000 1.357500000 +Si 0.0000000000 0.0000000000 0.0000000000 +Si 1.3574999941 1.3574999941 1.3574999941 End final coordinates - Writing output data file aiida.save + Writing output data file ./out/aiida.save/ - init_run : 0.60s CPU 0.62s WALL ( 1 calls) - electrons : 0.78s CPU 1.01s WALL ( 1 calls) - forces : 0.14s CPU 0.15s WALL ( 1 calls) + init_run : 0.23s CPU 0.26s WALL ( 1 calls) + electrons : 0.51s CPU 0.57s WALL ( 1 calls) + forces : 0.08s CPU 0.08s WALL ( 1 calls) Called by init_run: - wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 3 calls) - wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 3 calls) - potinit : 0.04s CPU 0.05s WALL ( 1 calls) + wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 3 calls) + potinit : 0.02s CPU 0.02s WALL ( 1 calls) + hinit0 : 0.17s CPU 0.18s WALL ( 1 calls) Called by electrons: - c_bands : 0.12s CPU 0.13s WALL ( 5 calls) - sum_band : 0.30s CPU 0.42s WALL ( 5 calls) - v_of_rho : 0.18s CPU 0.18s WALL ( 6 calls) - v_h : 0.01s CPU 0.01s WALL ( 6 calls) - v_xc : 0.19s CPU 0.20s WALL ( 7 calls) - newd : 0.24s CPU 0.36s WALL ( 6 calls) - mix_rho : 0.02s CPU 0.01s WALL ( 5 calls) + c_bands : 0.08s CPU 0.08s WALL ( 6 calls) + sum_band : 0.18s CPU 0.20s WALL ( 6 calls) + v_of_rho : 0.09s CPU 0.11s WALL ( 7 calls) + v_h : 0.00s CPU 0.00s WALL ( 7 calls) + v_xc : 0.10s CPU 0.12s WALL ( 8 calls) + newd : 0.19s CPU 0.23s WALL ( 7 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: - init_us_2 : 0.01s CPU 0.01s WALL ( 36 calls) - cegterg : 0.10s CPU 0.11s WALL ( 15 calls) + init_us_2 : 0.01s CPU 0.01s WALL ( 42 calls) + cegterg : 0.06s CPU 0.07s WALL ( 18 calls) Called by sum_band: - sum_band:bec : 0.00s CPU 0.00s WALL ( 15 calls) - addusdens : 0.22s CPU 0.33s WALL ( 5 calls) + sum_band:wei : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:loo : 0.01s CPU 0.01s WALL ( 6 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 18 calls) + sum_band:ini : 0.00s CPU 0.00s WALL ( 18 calls) + sum_band:cal : 0.00s CPU 0.00s WALL ( 18 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 18 calls) + addusdens : 0.16s CPU 0.17s WALL ( 6 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 6 calls) + addusd:dgemm : 0.07s CPU 0.07s WALL ( 6 calls) + addusd:qvan2 : 0.07s CPU 0.07s WALL ( 6 calls) Called by *egterg: - h_psi : 0.10s CPU 0.11s WALL ( 46 calls) - s_psi : 0.00s CPU 0.01s WALL ( 46 calls) - g_psi : 0.00s CPU 0.00s WALL ( 28 calls) - cdiaghg : 0.00s CPU 0.00s WALL ( 43 calls) - cegterg:over : 0.00s CPU 0.00s WALL ( 28 calls) - cegterg:upda : 0.00s CPU 0.00s WALL ( 28 calls) - cegterg:last : 0.00s CPU 0.00s WALL ( 15 calls) + cdiaghg : 0.00s CPU 0.00s WALL ( 72 calls) + cegterg:over : 0.00s CPU 0.00s WALL ( 54 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 54 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 47 calls) + h_psi : 0.05s CPU 0.06s WALL ( 75 calls) + s_psi : 0.01s CPU 0.01s WALL ( 75 calls) + g_psi : 0.00s CPU 0.00s WALL ( 54 calls) Called by h_psi: - h_psi:pot : 0.10s CPU 0.11s WALL ( 46 calls) - h_psi:calbec : 0.00s CPU 0.01s WALL ( 46 calls) - vloc_psi : 0.10s CPU 0.09s WALL ( 46 calls) - add_vuspsi : 0.00s CPU 0.01s WALL ( 46 calls) + h_psi:calbec : 0.01s CPU 0.01s WALL ( 75 calls) + vloc_psi : 0.04s CPU 0.04s WALL ( 75 calls) + add_vuspsi : 0.01s CPU 0.01s WALL ( 75 calls) General routines - calbec : 0.01s CPU 0.01s WALL ( 73 calls) - fft : 0.12s CPU 0.10s WALL ( 103 calls) - ffts : 0.00s CPU 0.00s WALL ( 11 calls) - fftw : 0.10s CPU 0.10s WALL ( 422 calls) - interpolate : 0.02s CPU 0.02s WALL ( 11 calls) - davcio : 0.00s CPU 0.00s WALL ( 3 calls) + calbec : 0.01s CPU 0.01s WALL ( 105 calls) + fft : 0.05s CPU 0.06s WALL ( 100 calls) + ffts : 0.00s CPU 0.00s WALL ( 13 calls) + fftw : 0.03s CPU 0.04s WALL ( 584 calls) + interpolate : 0.01s CPU 0.01s WALL ( 7 calls) Parallel routines - fft_scatter : 0.01s CPU 0.01s WALL ( 536 calls) - PWSCF : 1.78s CPU 2.04s WALL + PWSCF : 1.10s CPU 1.22s WALL - This run was terminated on: 15:57:11 9Jul2019 + This run was terminated on: 12:53:41 10Feb2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/parsers/fixtures/pw/relax_success/data-file-schema.xml b/tests/parsers/fixtures/pw/relax_success/data-file-schema.xml new file mode 100644 index 000000000..c18031a68 --- /dev/null +++ b/tests/parsers/fixtures/pw/relax_success/data-file-schema.xml @@ -0,0 +1,872 @@ + + + + + QEXSD_20.04.20 + XML file generated by PWSCF + This run was terminated on: 12:53:41 10 Feb 2023 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + relax + from_scratch + aiida + ./pseudo/ + ./out/ + false + false + true + low + 10000000 + 50 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + + 2.808500000000000e1 + Si.pbe-n-rrkjus_psl.1.0.0.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 2.565303203030099e0 2.565303203030099e0 2.565303203030099e0 + + + 0.000000000000000e0 5.130606405871226e0 5.130606405871226e0 + 5.130606405871226e0 0.000000000000000e0 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- - -
- - -T - - -T - - -F - - -F - - -F - - -F - - - - -None - - -free - - - 7.255773225898359E+000 - - - 7.255773225898359E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - - - - - 5.130606450784521E+000 5.130606450784521E+000 0.000000000000000E+000 - - - 5.130606450784521E+000 0.000000000000000E+000 5.130606450784521E+000 - - - 0.000000000000000E+000 5.130606450784521E+000 5.130606450784521E+000 - - - - - - 7.071067811865476E-001 7.071067811865476E-001 -7.071067811865476E-001 - - - 7.071067811865476E-001 -7.071067811865476E-001 7.071067811865476E-001 - - --7.071067811865476E-001 7.071067811865476E-001 7.071067811865476E-001 - - - - - - 2 - - - 1 - - - - -Si - - - 2.808550000000000E+001 - - -Si.pbe-n-rrkjus_psl.1.0.0.UPF - - - -./pseudo/ - - - - - - - - 48 - - - 48 - - -T - - -F - - -T - - -F - - - 2 - - - - - - 1 0 0 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - 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- 0 0 -1 - 0 -1 0 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - -1 0 0 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - 0 0 -1 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 0 0 - 0 -1 0 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - -1 0 0 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - 0 0 -1 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - 1 1 1 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 1 - 1 0 0 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - -1 -1 -1 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - 0 0 1 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 0 1 0 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - 0 0 1 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - 0 1 0 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 1 0 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - -1 -1 -1 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 0 0 - 0 -1 0 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - 0 0 -1 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - 1 1 1 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - -1 0 0 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 -1 -1 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - 0 0 1 - 0 1 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 1 0 - -1 -1 -1 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - 1 0 0 - -1 -1 -1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 1 0 0 - -1 -1 -1 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - 0 0 1 - 0 1 0 - 1 0 0 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - - -1 -1 -1 - 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- - 2 1 - - - - - - 1 1 1 - 0 -1 0 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 -1 0 - 0 0 -1 - -1 0 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 0 0 -1 - 0 -1 0 - 1 1 1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - 1 1 1 - -1 0 0 - 0 0 -1 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - - -1 0 0 - 1 1 1 - 0 -1 0 - - --2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 - - - 2 1 - - - - - -F - - -F - - - 1 - - - 5.000000000000000E-001 - - - 1.000000000000000E-001 - - - 0.000000000000000E+000 - - -F - - - 5.000000000000000E-001 - - -F - - -F - - - 4.499999880790710E-001 - - - 5.500000119209290E-001 - - - 0.000000000000000E+000 - - - - - - 1.500000000000000E+001 - - - 1.200000000000000E+002 - - - 754 - - -F - - - - 16889 - - - - 5985 - - - - - -F - - -F - 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Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Fft bands division: nmany = 1 + Reading input from aiida.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= RVV10 + ( 1 4 13 4 26 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 931 463 151 18763 6615 1139 + + + + bravais-lattice index = 0 + lattice parameter (alat) = 7.4989 a.u. + unit-cell volume = 298.1764 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 30.0000 Ry + charge density cutoff = 240.0000 Ry + convergence threshold = 1.0E-06 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= RVV10 + ( 1 4 13 4 26 0 0) + + celldm(1)= 7.498875 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) + + + PseudoPot. # 1 for Si read from file: + ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF + MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 + Pseudo is Ultrasoft + core correction, Zval = 4.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Si 4.00 28.08500 Si( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( 0 -1 1 ) + ( 0 -1 0 ) + ( 1 -1 0 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 9 180 deg rotation - cart. axis [1,0,1] + + cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 10 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 11 90 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 12 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 13 180 deg rotation - cart. axis [0,1,1] + + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 14 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 15 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 16 90 deg rotation - cart. axis [1,0,0] + + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(17) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 18 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(18) = ( 1 -1 0 ) + ( 0 -1 1 ) + ( 0 -1 0 ) + + cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 19 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) + + cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 20 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) + + cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 21 120 deg rotation - cart. axis [1,1,1] + + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 22 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) + + cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 23 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) + + cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 24 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) + ( 0 -1 1 ) + + cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 25 inversion + + cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) + ( 1 -1 0 ) + + cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) + + cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + + cryst. s(33) = ( 1 -1 0 ) + ( 0 -1 0 ) + ( 0 -1 1 ) + + cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(34) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) + + cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) + + cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) + + cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(38) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) + + cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + + cryst. s(40) = ( 0 -1 1 ) + ( 1 -1 0 ) + ( 0 -1 0 ) + + cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( -0.0000000 -0.0000000 -0.0000000 ) + 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 3 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( -0.3535534 -0.3535534 0.3535534), wk = 1.0000000 + k( 3) = ( -0.7071068 0.0000000 0.0000000), wk = 0.7500000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 + k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 + + Dense grid: 18763 G-vectors FFT dimensions: ( 40, 40, 40) + + Smooth grid: 6615 G-vectors FFT dimensions: ( 32, 32, 32) + + Dynamical RAM for wfc: 0.05 MB + + Dynamical RAM for wfc (w. buffer): 0.20 MB + + Dynamical RAM for str. fact: 0.29 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.45 MB + + Dynamical RAM for qrad: 1.24 MB + + Dynamical RAM for rho,v,vnew: 2.32 MB + + Dynamical RAM for rhoin: 0.77 MB + + Dynamical RAM for rho*nmix: 4.58 MB + + Dynamical RAM for G-vectors: 1.12 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.10 MB + + Dynamical RAM for hpsi: 0.10 MB + + Dynamical RAM for spsi: 0.10 MB + + Dynamical RAM for wfcinit/wfcrot: 0.20 MB + + Dynamical RAM for addusdens: 53.82 MB + + Estimated static dynamical RAM per process > 14.00 MB + + Estimated max dynamical RAM per process > 67.83 MB + + Initial potential from superposition of free atoms + + starting charge 7.99888, renormalised to 8.00000 + + +--------------------------------------------------------------------------------- +Carrying out rVV10 run using the following parameters: +Nqs = 20 Nr_points = 1024 r_max = 100.000 +b_value = 6.30000 beta = 0.00901 + q_mesh = 0.00010000 0.00030000 0.00058939 0.00100810 + 0.00161396 0.00249058 0.00375900 0.00559430 + 0.00824984 0.01209221 0.01765183 0.02569619 + 0.03733578 0.05417739 0.07854596 0.11380545 + 0.16482331 0.23864234 0.34545298 0.50000000 + +Gradients computed in Reciprocal space + +--------------------------------------------------------------------------------- + + + + + ---------------------------------------------------------------- + + Non-local correlation energy = 0.045076755407873 + + ---------------------------------------------------------------- + + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 3.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + + ---------------------------------------------------------------- + + Non-local correlation energy = 0.051557051259752 + + ---------------------------------------------------------------- + + + total cpu time spent up to now is 3.6 secs + + total energy = -22.77851658 Ry + estimated scf accuracy < 0.09037312 Ry + + iteration # 2 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.13E-03, avg # of iterations = 1.7 + + + ---------------------------------------------------------------- + + Non-local correlation energy = 0.054550503342221 + + ---------------------------------------------------------------- + + + total cpu time spent up to now is 3.8 secs + + total energy = -22.78355170 Ry + estimated scf accuracy < 0.00576857 Ry + + iteration # 3 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.21E-05, avg # of iterations = 4.0 + + + ---------------------------------------------------------------- + + Non-local correlation energy = 0.053178043882394 + + ---------------------------------------------------------------- + + + total cpu time spent up to now is 4.1 secs + + total energy = -22.78579225 Ry + estimated scf accuracy < 0.00037554 Ry + + iteration # 4 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.69E-06, avg # of iterations = 2.0 + + + ---------------------------------------------------------------- + + Non-local correlation energy = 0.054158126675639 + + ---------------------------------------------------------------- + + + total cpu time spent up to now is 4.4 secs + + total energy = -22.78574247 Ry + estimated scf accuracy < 0.00039866 Ry + + iteration # 5 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.69E-06, avg # of iterations = 2.0 + + + ---------------------------------------------------------------- + + Non-local correlation energy = 0.053960382926818 + + ---------------------------------------------------------------- + + + total cpu time spent up to now is 4.6 secs + + total energy = -22.78579617 Ry + estimated scf accuracy < 0.00002164 Ry + + iteration # 6 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.70E-07, avg # of iterations = 1.7 + + + ---------------------------------------------------------------- + + Non-local correlation energy = 0.053924777362624 + + ---------------------------------------------------------------- + + + total cpu time spent up to now is 4.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev): + + -5.8521 5.5030 5.5030 5.5030 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.3536 ( 832 PWs) bands (ev): + + -3.7300 -1.0979 4.3870 4.3870 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.0000 0.0000 ( 806 PWs) bands (ev): + + -2.0279 -2.0279 2.8750 2.8750 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 5.5030 + +! total energy = -22.78579812 Ry + estimated scf accuracy < 0.00000068 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 4.51073459 Ry + hartree contribution = 1.36150100 Ry + xc contribution = -12.40368498 Ry + ewald contribution = -16.25434872 Ry + + convergence has been achieved in 6 iterations + + Writing output data file ./out/aiida.save/ + + init_run : 2.70s CPU 2.97s WALL ( 1 calls) + electrons : 1.46s CPU 1.61s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 3 calls) + wfcinit:wfcr : 0.00s CPU 0.01s WALL ( 3 calls) + potinit : 2.48s CPU 2.71s WALL ( 1 calls) + hinit0 : 0.18s CPU 0.20s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.08s CPU 0.08s WALL ( 6 calls) + sum_band : 0.20s CPU 0.23s WALL ( 6 calls) + v_of_rho : 3.44s CPU 3.77s WALL ( 7 calls) + v_h : 0.01s CPU 0.01s WALL ( 7 calls) + v_xc : 3.43s CPU 3.76s WALL ( 7 calls) + newd : 0.22s CPU 0.25s WALL ( 7 calls) + mix_rho : 0.01s CPU 0.02s WALL ( 6 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 39 calls) + cegterg : 0.06s CPU 0.07s WALL ( 18 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:loo : 0.01s CPU 0.01s WALL ( 6 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 18 calls) + sum_band:ini : 0.00s CPU 0.00s WALL ( 18 calls) + sum_band:cal : 0.00s CPU 0.00s WALL ( 18 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 18 calls) + addusdens : 0.17s CPU 0.20s WALL ( 6 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 6 calls) + addusd:dgemm : 0.06s CPU 0.08s WALL ( 6 calls) + addusd:qvan2 : 0.08s CPU 0.09s WALL ( 6 calls) + + Called by *egterg: + cdiaghg : 0.00s CPU 0.00s WALL ( 58 calls) + cegterg:over : 0.00s CPU 0.00s WALL ( 40 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 40 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 37 calls) + h_psi : 0.05s CPU 0.06s WALL ( 61 calls) + s_psi : 0.01s CPU 0.01s WALL ( 61 calls) + g_psi : 0.00s CPU 0.00s WALL ( 40 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.01s WALL ( 61 calls) + vloc_psi : 0.04s CPU 0.04s WALL ( 61 calls) + add_vuspsi : 0.01s CPU 0.01s WALL ( 61 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 79 calls) + fft : 0.41s CPU 0.44s WALL ( 439 calls) + ffts : 0.00s CPU 0.00s WALL ( 13 calls) + fftw : 0.03s CPU 0.04s WALL ( 518 calls) + interpolate : 0.01s CPU 0.01s WALL ( 7 calls) + + Parallel routines + + PWSCF : 4.44s CPU 4.90s WALL + + + This run was terminated on: 8: 9: 8 11Feb2023 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/tests/parsers/fixtures/pw/scf_success_rVV10/data-file-schema.xml b/tests/parsers/fixtures/pw/scf_success_rVV10/data-file-schema.xml new file mode 100644 index 000000000..23f2e31fe --- /dev/null +++ b/tests/parsers/fixtures/pw/scf_success_rVV10/data-file-schema.xml @@ -0,0 +1,829 @@ + + + + + QEXSD_20.04.20 + XML file generated by PWSCF + This run was terminated on: 8: 9: 8 11 Feb 2023 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + scf + from_scratch + aiida + ./pseudo/ + ./out/ + false + false + true + low + 10000000 + 1 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + + 2.808500000000000e1 + 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a/tests/parsers/fixtures/pw/tot_magnetization/aiida.out b/tests/parsers/fixtures/pw/tot_magnetization/aiida.out index 17eb91c08..b78375065 100644 --- a/tests/parsers/fixtures/pw/tot_magnetization/aiida.out +++ b/tests/parsers/fixtures/pw/tot_magnetization/aiida.out @@ -1,5 +1,5 @@ - Program PWSCF v.6.6 starts on 23Nov2020 at 0: 0:34 + Program PWSCF v.6.6 starts on 10Feb2023 at 13:35:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite @@ -9,7 +9,9 @@ in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote - Serial version + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes Fft bands division: nmany = 1 Reading input from aiida.in @@ -17,49 +19,49 @@ Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 - Message from routine iosys: - BEWARE: force calculation with tetrahedra (not recommanded) - Message from routine iosys: - BEWARE: stress calculation with tetrahedra (not recommanded) Message from routine set_nelup_neldw : BEWARE: non-integer number of up and down electrons! + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW - Sum 1465 1465 421 42115 42115 6619 + Sum 859 433 127 16889 5985 965 bravais-lattice index = 0 - lattice parameter (alat) = 21.4394 a.u. - unit-cell volume = 9854.5957 (a.u.)^3 + lattice parameter (alat) = 7.2558 a.u. + unit-cell volume = 270.1072 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 (up: 4.50, down: 3.50) number of Kohn-Sham states= 9 - kinetic-energy cutoff = 10.0000 Ry - charge density cutoff = 40.0000 Ry - convergence threshold = 1.0E-05 - mixing beta = 0.4000 + kinetic-energy cutoff = 30.0000 Ry + charge density cutoff = 240.0000 Ry + convergence threshold = 1.0E-06 + mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) - celldm(1)= 21.439415 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 1.000000 0.000000 0.000000 ) - a(2) = ( 0.000000 1.000000 0.000000 ) - a(3) = ( 0.000000 0.000000 1.000000 ) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 1.000000 0.000000 0.000000 ) - b(2) = ( 0.000000 1.000000 0.000000 ) - b(3) = ( 0.000000 0.000000 1.000000 ) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) PseudoPot. # 1 for Si read from file: @@ -78,49 +80,817 @@ atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) + Si 4.00 28.08500 Si( 1.00) Starting magnetic structure atomic species magnetization - Si 0.500 + Si 0.000 + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( 0 -1 1 ) + ( 0 -1 0 ) + ( 1 -1 0 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 9 180 deg rotation - cart. axis [1,0,1] + + cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 10 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 11 90 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 12 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 13 180 deg rotation - cart. axis [0,1,1] + + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 14 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 15 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 16 90 deg rotation - cart. axis [1,0,0] + + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(17) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 18 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(18) = ( 1 -1 0 ) + ( 0 -1 1 ) + ( 0 -1 0 ) + + cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 19 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) + + cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 20 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) + + cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 21 120 deg rotation - cart. axis [1,1,1] + + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 22 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) + + cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 23 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) + + cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 24 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) + ( 0 -1 1 ) + + cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 25 inversion + + cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) + ( 1 -1 0 ) + + cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) + + cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] - 6 Sym. Ops. (no inversion) found + cryst. s(33) = ( 1 -1 0 ) + ( 0 -1 0 ) + ( 0 -1 1 ) ----- OUTPUT REMOVED ---- + cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(34) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) + + cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) + + cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) + + cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(38) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) + + cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + + cryst. s(40) = ( 0 -1 1 ) + ( 1 -1 0 ) + ( 0 -1 0 ) + + cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 3 Gaussian smearing, width (Ry)= 0.2000 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 + k( 2) = ( -0.3535534 -0.3535534 0.3535534), wk = 0.5000000 + k( 3) = ( -0.7071068 0.0000000 0.0000000), wk = 0.3750000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 + k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000 + k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.3750000 + + Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) + + Smooth grid: 5985 G-vectors FFT dimensions: ( 32, 32, 32) + + Dynamical RAM for wfc: 0.10 MB + + Dynamical RAM for wfc (w. buffer): 0.72 MB + + Dynamical RAM for str. fact: 0.26 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.41 MB + + Dynamical RAM for qrad: 1.24 MB + + Dynamical RAM for rho,v,vnew: 3.68 MB + + Dynamical RAM for rhoin: 1.23 MB + + Dynamical RAM for rho*nmix: 8.25 MB + + Dynamical RAM for G-vectors: 1.01 MB + + Dynamical RAM for h,s,v(r/c): 0.01 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.21 MB + + Dynamical RAM for hpsi: 0.21 MB + + Dynamical RAM for spsi: 0.21 MB + + Dynamical RAM for wfcinit/wfcrot: 0.21 MB + + Dynamical RAM for addusdens: 48.71 MB + + Estimated static dynamical RAM per process > 19.45 MB + + Estimated max dynamical RAM per process > 68.16 MB + Generating pointlists ... + new r_m : 0.2526 (alat units) 1.8328 (a.u.) for type 1 + + Initial potential from superposition of free atoms + + starting charge 7.99888, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs + + total cpu time spent up to now is 0.6 secs Self-consistent Calculation - iteration # 1 ecut= 10.00 Ry beta= 0.40 + iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.00E-02, avg # of iterations = 5.4 + ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap - ethr = 9.82E-04, avg # of iterations = 1.4 + ethr = 4.40E-04, avg # of iterations = 2.7 + + total cpu time spent up to now is 1.0 secs ----- OUTPUT REMOVED ---- + total energy = -22.80294685 Ry + estimated scf accuracy < 0.03940838 Ry - iteration # 9 ecut= 10.00 Ry beta= 0.40 + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.00 Bohr mag/cell + + iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 2.32E-07, avg # of iterations = 2.7 + ethr = 4.93E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 1.3 secs + + total energy = -22.80541441 Ry + estimated scf accuracy < 0.00173649 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.00 Bohr mag/cell + + iteration # 3 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.17E-05, avg # of iterations = 4.7 + + total cpu time spent up to now is 1.6 secs + + total energy = -22.80553845 Ry + estimated scf accuracy < 0.00003847 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.00 Bohr mag/cell + + iteration # 4 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.81E-07, avg # of iterations = 10.0 Magnetic moment per site: - atom: 1 charge: 1.5630 magn: 0.1123 constr: 0.0000 - atom: 2 charge: 1.5756 magn: 0.1128 constr: 0.0000 + atom: 1 charge: 1.8136 magn: 0.2056 constr: 0.0000 + atom: 2 charge: 1.8136 magn: 0.2056 constr: 0.0000 - total cpu time spent up to now is 43.2 secs + total cpu time spent up to now is 1.9 secs End of self-consistent calculation ----- OUTPUT REMOVED ---- + ------ SPIN UP ------------ + + + k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): + + -6.1121 5.8357 5.8357 5.8357 8.4400 8.4400 8.4400 9.1914 + 13.6343 + + occupation numbers + 1.0000 0.6839 0.6839 0.6839 0.1908 0.1908 0.1908 0.1029 + 0.0002 + + k =-0.3536-0.3536 0.3536 ( 754 PWs) bands (ev): + + -3.7849 -1.1177 4.6458 4.6458 7.3819 9.2271 9.2271 13.5490 + 16.4315 + + occupation numbers + 1.0000 1.0000 0.8637 0.8637 0.3726 0.0996 0.0996 0.0002 + 0.0000 + + k =-0.7071 0.0000 0.0000 ( 740 PWs) bands (ev): + + -1.9727 -1.9727 3.0042 3.0042 6.5718 6.5718 15.9532 15.9532 + 16.8307 + + occupation numbers + 1.0000 1.0000 0.9744 0.9744 0.5382 0.5382 0.0000 0.0000 + 0.0000 + + ------ SPIN DOWN ---------- + + + k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): + + -5.5843 6.3419 6.3419 6.3419 8.9804 8.9804 8.9804 9.6946 + 14.1469 + + occupation numbers + 1.0000 0.3539 0.3539 0.3539 0.0404 0.0404 0.0404 0.0171 + 0.0000 + + k =-0.3536-0.3536 0.3536 ( 754 PWs) bands (ev): + + -3.2684 -0.5829 5.1592 5.1592 7.9178 9.7690 9.7690 14.1910 + 16.9616 + + occupation numbers + 1.0000 0.9994 0.5948 0.5948 0.1163 0.0155 0.0155 0.0000 + 0.0000 + + k =-0.7071 0.0000 0.0000 ( 740 PWs) bands (ev): + + -1.4563 -1.4563 3.5274 3.5274 7.1437 7.1437 16.4887 16.4887 + 17.3582 + + occupation numbers + 0.9999 0.9999 0.8617 0.8617 0.2143 0.2143 0.0000 0.0000 + 0.0000 + + the spin up/dw Fermi energies are 6.7565 5.6206 ev + +! total energy = -22.80554665 Ry + estimated scf accuracy < 0.00000014 Ry + smearing contrib. (-TS) = -0.32119610 Ry + internal energy E=F+TS = -22.48435056 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = 5.56949483 Ry + hartree contribution = 1.03066453 Ry + xc contribution = -12.28556604 Ry + ewald contribution = -16.79894388 Ry + + total magnetization = 1.00 Bohr mag/cell + absolute magnetization = 1.00 Bohr mag/cell + + convergence has been achieved in 4 iterations + + Writing output data file ./out/aiida.save/ + + init_run : 0.24s CPU 0.29s WALL ( 1 calls) + electrons : 1.15s CPU 1.31s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 6 calls) + wfcinit:wfcr : 0.01s CPU 0.02s WALL ( 6 calls) + potinit : 0.02s CPU 0.04s WALL ( 1 calls) + hinit0 : 0.16s CPU 0.18s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.31s CPU 0.33s WALL ( 5 calls) + sum_band : 0.36s CPU 0.43s WALL ( 5 calls) + v_of_rho : 0.20s CPU 0.24s WALL ( 5 calls) + v_h : 0.00s CPU 0.00s WALL ( 5 calls) + v_xc : 0.20s CPU 0.24s WALL ( 5 calls) + newd : 0.31s CPU 0.34s WALL ( 5 calls) + mix_rho : 0.02s CPU 0.02s WALL ( 5 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 66 calls) + cegterg : 0.28s CPU 0.31s WALL ( 30 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 5 calls) + sum_band:loo : 0.04s CPU 0.04s WALL ( 5 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 30 calls) + sum_band:ini : 0.00s CPU 0.01s WALL ( 30 calls) + sum_band:cal : 0.01s CPU 0.01s WALL ( 30 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 30 calls) + addusdens : 0.31s CPU 0.37s WALL ( 5 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 5 calls) + addusd:dgemm : 0.12s CPU 0.15s WALL ( 10 calls) + addusd:qvan2 : 0.17s CPU 0.18s WALL ( 10 calls) - the spin up/dw Fermi energies are -4.9052 -4.4818 ev + Called by *egterg: + cdiaghg : 0.01s CPU 0.01s WALL ( 167 calls) + cegterg:over : 0.02s CPU 0.02s WALL ( 143 calls) + cegterg:upda : 0.01s CPU 0.01s WALL ( 143 calls) + cegterg:last : 0.02s CPU 0.02s WALL ( 65 calls) + h_psi : 0.21s CPU 0.22s WALL ( 179 calls) + s_psi : 0.02s CPU 0.03s WALL ( 179 calls) + g_psi : 0.00s CPU 0.00s WALL ( 143 calls) ----- OUTPUT REMOVED ---- + Called by h_psi: + h_psi:calbec : 0.03s CPU 0.03s WALL ( 179 calls) + vloc_psi : 0.15s CPU 0.16s WALL ( 179 calls) + add_vuspsi : 0.03s CPU 0.03s WALL ( 179 calls) - This run was terminated on: 0: 1:20 23Nov2020 + General routines + calbec : 0.04s CPU 0.04s WALL ( 209 calls) + fft : 0.09s CPU 0.10s WALL ( 121 calls) + ffts : 0.00s CPU 0.00s WALL ( 20 calls) + fftw : 0.13s CPU 0.14s WALL ( 1912 calls) + interpolate : 0.01s CPU 0.01s WALL ( 10 calls) + + Parallel routines + + PWSCF : 1.67s CPU 1.90s WALL + + + This run was terminated on: 13:35:24 10Feb2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/parsers/fixtures/pw/tot_magnetization/data-file-schema.xml b/tests/parsers/fixtures/pw/tot_magnetization/data-file-schema.xml new file mode 100644 index 000000000..2bc25443b --- /dev/null +++ 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1.121373000000000e1 + 1.250025296211243e1 + + + 1.679080999999998e0 + 1.989597082138062e0 + + + + diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_final_scf/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_final_scf/data-file.xml deleted file mode 100644 index a1c1ee58a..000000000 --- a/tests/parsers/fixtures/pw/vcrelax_failed_bfgs_history_final_scf/data-file.xml +++ /dev/null @@ -1,398 +0,0 @@ - - - - - - -
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- - -T - - -T - - -F - - -F - - -F - - -F - - - - -None - - -free - - - 7.255773225898359E+000 - - - 7.255773225898359E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - - - - - 5.302406092134177E+000 5.302406092134177E+000 -8.673617379884035E-019 - - - 5.302406092134177E+000 -4.040977760229933E-017 5.302406092134177E+000 - - --4.443939022548928E-017 5.302406092134177E+000 5.302406092134177E+000 - - - - - - 6.841962969096137E-001 6.841962969096137E-001 -6.841962969096137E-001 - - - 6.841962969096137E-001 -6.841962969096137E-001 6.841962969096137E-001 - - --6.841962969096137E-001 6.841962969096137E-001 6.841962969096137E-001 - - - - - - 2 - - - 1 - - - - -Si - - - 2.808550000000000E+001 - - -Si.pbe-n-rrkjus_psl.1.0.0.UPF - - - -./pseudo/ - - - - - - - - 1 - - - 1 - - -T - - -F - - -T - - -F - - - 2 - - - - - - 1 0 0 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - -F - - -F - - - 1 - - - 5.000000000000000E-001 - - - 1.000000000000000E-001 - - - 0.000000000000000E+000 - - -F - - - 5.000000000000000E-001 - - -F - - -F - - - 4.499999880790710E-001 - - - 5.500000119209290E-001 - - - 0.000000000000000E+000 - - - - - - 1.500000000000000E+001 - - - 1.200000000000000E+002 - - - 869 - - -F - - - - 18763 - - - - 6615 - - - - - -F - - -F - - -F - - -F - - - - - 0 - - - 1 - - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - -F - - - - -PBE - - -F - - -F - - - - - 4 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - -pbc - - - - -F - - -F - - -F - - - - - 3 - - - - - - - - - 0.000000000000000E+000 - - - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - - - - - - 3 - - - 1 - - -F - - - 8 - - - 4 - - - 8.000000000000000E+000 - - - - - 2.022273445778091E-001 - - - - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 2.500000000000000E-001 - - - - - - - - 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001 - - - 1.000000000000000E+000 - - - - - - - - 0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001 - - - 7.500000000000000E-001 - - - - - - - - - 869 - - - - 869 - - - - - 832 - - - - - 806 - - - - diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_electronic/aiida.out b/tests/parsers/fixtures/pw/vcrelax_failed_electronic/aiida.out index 04862013a..b2c9f23db 100644 --- a/tests/parsers/fixtures/pw/vcrelax_failed_electronic/aiida.out +++ b/tests/parsers/fixtures/pw/vcrelax_failed_electronic/aiida.out @@ -1,14 +1,18 @@ - Program PWSCF v.6.1 (svn rev. 13369) starts on 31May2019 at 9:26:28 + Program PWSCF v.6.6 starts on 10Feb2023 at 13:18:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Fft bands division: nmany = 1 Reading input from aiida.in Current dimensions of program PWSCF are: @@ -19,6 +23,8 @@ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead G-vector sticks info -------------------- @@ -39,7 +45,8 @@ convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) nstep = 50 @@ -47,40 +54,40 @@ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.707107 0.707107 0.000000 ) - a(2) = ( 0.707107 0.000000 0.707107 ) - a(3) = ( 0.000000 0.707107 0.707107 ) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.707107 0.707107 -0.707107 ) - b(2) = ( 0.707107 -0.707107 0.707107 ) - b(3) = ( -0.707107 0.707107 0.707107 ) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) PseudoPot. # 1 for Si read from file: ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) + Si 4.00 28.08500 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) s frac. trans. - isym = 1 identity + isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) @@ -91,18 +98,18 @@ ( 0.0000000 0.0000000 1.0000000 ) - isym = 2 180 deg rotation - cart. axis [0,0,1] + isym = 2 180 deg rotation - cart. axis [0,0,1] - cryst. s( 2) = ( -1 0 0 ) - ( -1 0 1 ) - ( -1 1 0 ) + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 3 180 deg rotation - cart. axis [0,1,0] + isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 0 -1 1 ) ( 0 -1 0 ) @@ -113,62 +120,62 @@ ( 0.0000000 0.0000000 -1.0000000 ) - isym = 4 180 deg rotation - cart. axis [1,0,0] + isym = 4 180 deg rotation - cart. axis [1,0,0] - cryst. s( 4) = ( 0 1 -1 ) - ( 1 0 -1 ) - ( 0 0 -1 ) + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 5 180 deg rotation - cart. axis [1,1,0] + isym = 5 180 deg rotation - cart. axis [1,1,0] - cryst. s( 5) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 6 180 deg rotation - cart. axis [1,-1,0] + isym = 6 180 deg rotation - cart. axis [1,-1,0] - cryst. s( 6) = ( -1 0 0 ) f =( -0.2500000 ) + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 7 90 deg rotation - cart. axis [0,0,-1] + isym = 7 90 deg rotation - cart. axis [0,0,-1] - cryst. s( 7) = ( 0 1 -1 ) f =( -0.2500000 ) + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 8 90 deg rotation - cart. axis [0,0,1] + isym = 8 90 deg rotation - cart. axis [0,0,1] - cryst. s( 8) = ( 0 -1 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 9 180 deg rotation - cart. axis [1,0,1] + isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) @@ -179,7 +186,7 @@ ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 10 180 deg rotation - cart. axis [-1,0,1] + isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) @@ -190,161 +197,161 @@ ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 11 90 deg rotation - cart. axis [0,1,0] + isym = 11 90 deg rotation - cart. axis [0,1,0] - cryst. s(11) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 12 90 deg rotation - cart. axis [0,-1,0] + isym = 12 90 deg rotation - cart. axis [0,-1,0] - cryst. s(12) = ( 0 0 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 13 180 deg rotation - cart. axis [0,1,1] + isym = 13 180 deg rotation - cart. axis [0,1,1] - cryst. s(13) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 14 180 deg rotation - cart. axis [0,1,-1] + isym = 14 180 deg rotation - cart. axis [0,1,-1] - cryst. s(14) = ( 0 -1 0 ) f =( -0.2500000 ) - ( -1 0 0 ) ( -0.2500000 ) + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 15 90 deg rotation - cart. axis [-1,0,0] + isym = 15 90 deg rotation - cart. axis [-1,0,0] - cryst. s(15) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 16 90 deg rotation - cart. axis [1,0,0] + isym = 16 90 deg rotation - cart. axis [1,0,0] - cryst. s(16) = ( 0 1 0 ) f =( -0.2500000 ) - ( 0 1 -1 ) ( -0.2500000 ) + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(17) = ( 0 1 0 ) - ( 0 0 1 ) + cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) + ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 18 120 deg rotation - cart. axis [-1,1,1] + isym = 18 120 deg rotation - cart. axis [-1,1,1] - cryst. s(18) = ( 0 -1 0 ) - ( 1 -1 0 ) + cryst. s(18) = ( 1 -1 0 ) ( 0 -1 1 ) + ( 0 -1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 19 120 deg rotation - cart. axis [1,1,-1] + isym = 19 120 deg rotation - cart. axis [1,1,-1] - cryst. s(19) = ( 1 0 -1 ) - ( 0 0 -1 ) - ( 0 1 -1 ) + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 20 120 deg rotation - cart. axis [1,-1,1] + isym = 20 120 deg rotation - cart. axis [1,-1,1] - cryst. s(20) = ( -1 0 1 ) - ( -1 1 0 ) - ( -1 0 0 ) + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 21 120 deg rotation - cart. axis [1,1,1] + isym = 21 120 deg rotation - cart. axis [1,1,1] - cryst. s(21) = ( 0 0 1 ) + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) ( 1 0 0 ) - ( 0 1 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 22 120 deg rotation - cart. axis [-1,1,-1] + isym = 22 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(22) = ( 0 0 -1 ) - ( 0 1 -1 ) - ( 1 0 -1 ) + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 23 120 deg rotation - cart. axis [1,-1,-1] + isym = 23 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(23) = ( -1 1 0 ) - ( -1 0 0 ) - ( -1 0 1 ) + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 24 120 deg rotation - cart. axis [-1,-1,1] + isym = 24 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(24) = ( 1 -1 0 ) + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) ( 0 -1 1 ) - ( 0 -1 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 25 inversion + isym = 25 inversion cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) @@ -355,18 +362,18 @@ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] - cryst. s(26) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) @@ -377,62 +384,62 @@ ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] - cryst. s(28) = ( 0 -1 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] - cryst. s(29) = ( -1 0 0 ) - ( -1 1 0 ) - ( -1 0 1 ) + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] - cryst. s(30) = ( 1 0 0 ) + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) ( 0 0 1 ) - ( 0 1 0 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] - cryst. s(31) = ( 0 -1 1 ) + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) ( 1 -1 0 ) - ( 0 -1 0 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] - cryst. s(32) = ( 0 1 -1 ) - ( 0 0 -1 ) - ( 1 0 -1 ) + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 1 -1 0 ) ( 0 -1 0 ) @@ -443,7 +450,7 @@ ( -1.0000000 0.0000000 0.0000000 ) - isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) @@ -454,66 +461,66 @@ ( 1.0000000 0.0000000 0.0000000 ) - isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] - cryst. s(35) = ( -1 1 0 ) - ( -1 0 1 ) - ( -1 0 0 ) + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] - cryst. s(36) = ( 0 0 -1 ) - ( 1 0 -1 ) - ( 0 1 -1 ) + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] - cryst. s(37) = ( 1 0 -1 ) - ( 0 1 -1 ) - ( 0 0 -1 ) + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] - cryst. s(38) = ( 0 1 0 ) - ( 1 0 0 ) + cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) + ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] - cryst. s(39) = ( -1 0 1 ) - ( -1 0 0 ) - ( -1 1 0 ) + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] - cryst. s(40) = ( 0 -1 0 ) - ( 0 -1 1 ) + cryst. s(40) = ( 0 -1 1 ) ( 1 -1 0 ) + ( 0 -1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) @@ -522,86 +529,86 @@ isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(41) = ( 0 -1 0 ) f =( -0.2500000 ) - ( 0 0 -1 ) ( -0.2500000 ) + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] - cryst. s(42) = ( 0 1 0 ) f =( -0.2500000 ) - ( -1 1 0 ) ( -0.2500000 ) + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] - cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] - cryst. s(44) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] - cryst. s(45) = ( 0 0 -1 ) f =( -0.2500000 ) + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(46) = ( 0 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(47) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 ) + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) @@ -623,8 +630,8 @@ number of k points= 3 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3535534 -0.3535534 -0.3535534), wk = 1.0000000 - k( 3) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.7500000 + k( 2) = ( -0.3535534 -0.3535534 0.3535534), wk = 1.0000000 + k( 3) = ( -0.7071068 0.0000000 0.0000000), wk = 0.7500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 @@ -633,334 +640,146 @@ Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) - Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25) - - Estimated max dynamical RAM per process > 10.86MB - - Initial potential from superposition of free atoms - - starting charge 7.99888, renormalised to 8.00000 - Starting wfc are 8 randomized atomic wfcs - - total cpu time spent up to now is 2.1 secs - - per-process dynamical memory: 21.7 Mb - - Self-consistent Calculation - - iteration # 1 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.00E-02, avg # of iterations = 2.0 - - total cpu time spent up to now is 2.3 secs - - total energy = -22.64340821 Ry - Harris-Foulkes estimate = -22.67223092 Ry - estimated scf accuracy < 0.10529730 Ry - - iteration # 2 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.32E-03, avg # of iterations = 1.0 - - total cpu time spent up to now is 2.5 secs - - total energy = -22.64972429 Ry - Harris-Foulkes estimate = -22.65005091 Ry - estimated scf accuracy < 0.00535578 Ry - - iteration # 3 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 6.69E-05, avg # of iterations = 3.0 - - total cpu time spent up to now is 2.7 secs - - total energy = -22.65168183 Ry - Harris-Foulkes estimate = -22.65176063 Ry - estimated scf accuracy < 0.00032274 Ry - - iteration # 4 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 4.03E-06, avg # of iterations = 2.0 - - total cpu time spent up to now is 2.9 secs - - total energy = -22.65166000 Ry - Harris-Foulkes estimate = -22.65180752 Ry - estimated scf accuracy < 0.00030752 Ry - - iteration # 5 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 3.84E-06, avg # of iterations = 1.3 - - total cpu time spent up to now is 3.1 secs - - End of self-consistent calculation - - k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): - - -5.5131 6.5092 6.5092 6.5092 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k = 0.3536-0.3536-0.3536 ( 754 PWs) bands (ev): - - -3.1608 -0.5344 5.2793 5.2793 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k = 0.0000 0.0000-0.7071 ( 740 PWs) bands (ev): - - -1.3458 -1.3458 3.5882 3.5882 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - highest occupied level (ev): 6.5092 - -! total energy = -22.65168737 Ry - Harris-Foulkes estimate = -22.65168733 Ry - estimated scf accuracy < 0.00000054 Ry - - The total energy is the sum of the following terms: - - one-electron contribution = 5.27228525 Ry - hartree contribution = 1.26918029 Ry - xc contribution = -12.39420925 Ry - ewald contribution = -16.79894366 Ry + Smooth grid: 5985 G-vectors FFT dimensions: ( 32, 32, 32) - convergence has been achieved in 5 iterations + Dynamical RAM for wfc: 0.05 MB - Forces acting on atoms (cartesian axes, Ry/au): + Dynamical RAM for wfc (w. buffer): 0.18 MB - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The non-local contrib. to forces - atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 - The ionic contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 - The local contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 - The core correction contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The Hubbard contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The SCF correction term to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + Dynamical RAM for str. fact: 0.26 MB - Total force = 0.000000 Total SCF correction = 0.000000 + Dynamical RAM for local pot: 0.00 MB + Dynamical RAM for nlocal pot: 0.41 MB - Computing stress (Cartesian axis) and pressure + Dynamical RAM for qrad: 2.49 MB - total stress (Ry/bohr**3) (kbar) P= 99.22 - 0.00067447 0.00000000 0.00000000 99.22 0.00 0.00 - 0.00000000 0.00067447 -0.00000000 0.00 99.22 -0.00 - 0.00000000 0.00000000 0.00067447 0.00 0.00 99.22 + Dynamical RAM for rho,v,vnew: 1.84 MB - kinetic stress (kbar) 2370.77 0.00 -0.00 - 0.00 2370.77 0.00 - -0.00 -0.00 2370.77 + Dynamical RAM for rhoin: 0.61 MB - local stress (kbar) 11.64 -0.00 0.00 - -0.00 11.64 0.00 - 0.00 0.00 11.64 + Dynamical RAM for rho*nmix: 4.12 MB - nonloc. stress (kbar) 1550.35 -0.00 -0.00 - -0.00 1550.35 0.00 - -0.00 -0.00 1550.35 + Dynamical RAM for G-vectors: 1.01 MB - hartree stress (kbar) 230.41 0.00 0.00 - 0.00 230.41 0.00 - 0.00 0.00 230.41 + Dynamical RAM for h,s,v(r/c): 0.00 MB - exc-cor stress (kbar) 2932.34 -0.00 -0.00 - -0.00 2932.34 0.00 - -0.00 0.00 2932.34 + Dynamical RAM for : 0.00 MB - corecor stress (kbar) -3946.63 -0.00 -0.00 - -0.00 -3946.63 -0.00 - -0.00 -0.00 -3946.63 + Dynamical RAM for psi: 0.09 MB - ewald stress (kbar) -3049.67 0.00 0.00 - 0.00 -3049.67 0.00 - 0.00 0.00 -3049.67 + Dynamical RAM for hpsi: 0.09 MB - hubbard stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 + Dynamical RAM for spsi: 0.09 MB - london stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 + Dynamical RAM for wfcinit/wfcrot: 0.18 MB - XDM stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 + Dynamical RAM for addusdens: 48.45 MB - dft-nl stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 + Dynamical RAM for addusforce: 49.10 MB - TS-vdW stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 + Dynamical RAM for addusstress: 51.80 MB + Estimated static dynamical RAM per process > 13.23 MB + Estimated max dynamical RAM per process > 65.02 MB - BFGS Geometry Optimization - - number of scf cycles = 1 - number of bfgs steps = 0 - - enthalpy new = -22.6516873674 Ry - - new trust radius = 0.0554245591 bohr - new conv_thr = 0.0000010000 Ry - - new unit-cell volume = 284.00234 a.u.^3 ( 42.08480 Ang^3 ) - density = 2.21634 g/cm^3 - -CELL_PARAMETERS (angstrom) - 2.760779815 2.760779815 -0.000000000 - 2.760779815 -0.000000000 2.760779815 - -0.000000000 2.760779815 2.760779815 - -ATOMIC_POSITIONS (angstrom) -Si 0.000000000 0.000000000 0.000000000 -Si 1.380389908 1.380389908 1.380389908 - - - - Writing output data file aiida.save - NEW-OLD atomic charge density approx. for the potential - extrapolated charge 8.39136, renormalised to 8.00000 + Initial potential from superposition of free atoms - total cpu time spent up to now is 7.0 secs + starting charge 7.99888, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs - per-process dynamical memory: 20.3 Mb + total cpu time spent up to now is 1.3 secs Self-consistent Calculation - iteration # 1 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 4.0 - - total cpu time spent up to now is 7.2 secs - - total energy = -22.65664029 Ry - Harris-Foulkes estimate = -22.85991277 Ry - estimated scf accuracy < 0.00064837 Ry - - iteration # 2 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 8.10E-06, avg # of iterations = 3.7 - - total cpu time spent up to now is 7.4 secs - - total energy = -22.65841721 Ry - Harris-Foulkes estimate = -22.65860019 Ry - estimated scf accuracy < 0.00070882 Ry - - iteration # 3 ecut= 30.00 Ry beta=0.70 + iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 8.10E-06, avg # of iterations = 1.0 + ethr = 1.00E-02, avg # of iterations = 2.0 - total cpu time spent up to now is 7.6 secs + total cpu time spent up to now is 1.6 secs - total energy = -22.65832281 Ry - Harris-Foulkes estimate = -22.65842746 Ry - estimated scf accuracy < 0.00023771 Ry + total energy = -22.64518980 Ry + estimated scf accuracy < 0.09792018 Ry - iteration # 4 ecut= 30.00 Ry beta=0.70 + iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 2.97E-06, avg # of iterations = 2.0 - - total cpu time spent up to now is 7.8 secs + ethr = 1.22E-03, avg # of iterations = 1.0 - total energy = -22.65834691 Ry - Harris-Foulkes estimate = -22.65835022 Ry - estimated scf accuracy < 0.00000694 Ry + total cpu time spent up to now is 1.8 secs - iteration # 5 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 8.68E-08, avg # of iterations = 2.0 - - total cpu time spent up to now is 8.0 secs + total energy = -22.64980763 Ry + estimated scf accuracy < 0.00617979 Ry End of self-consistent calculation - convergence NOT achieved after 5 iterations: stopping - + convergence NOT achieved after 2 iterations: stopping - Writing output data file aiida.save + Writing output data file ./out/aiida.save/ - init_run : 2.81s CPU 2.84s WALL ( 2 calls) - electrons : 4.66s CPU 5.88s WALL ( 5 calls) - update_pot : 3.59s CPU 3.59s WALL ( 3 calls) - forces : 3.72s CPU 3.86s WALL ( 5 calls) - stress : 8.02s CPU 8.42s WALL ( 5 calls) + init_run : 0.94s CPU 1.03s WALL ( 1 calls) + electrons : 0.37s CPU 0.46s WALL ( 1 calls) Called by init_run: - wfcinit : 0.04s CPU 0.04s WALL ( 2 calls) - wfcinit:atom : 0.00s CPU 0.00s WALL ( 6 calls) - wfcinit:wfcr : 0.03s CPU 0.03s WALL ( 6 calls) - potinit : 0.34s CPU 0.34s WALL ( 2 calls) + wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 3 calls) + wfcinit:wfcr : 0.01s CPU 0.02s WALL ( 3 calls) + potinit : 0.26s CPU 0.28s WALL ( 1 calls) + hinit0 : 0.61s CPU 0.66s WALL ( 1 calls) Called by electrons: - c_bands : 0.78s CPU 0.82s WALL ( 29 calls) - sum_band : 1.76s CPU 2.36s WALL ( 29 calls) - v_of_rho : 1.02s CPU 1.07s WALL ( 34 calls) - v_h : 0.04s CPU 0.04s WALL ( 34 calls) - v_xc : 1.30s CPU 1.35s WALL ( 44 calls) - newd : 1.32s CPU 1.94s WALL ( 34 calls) - mix_rho : 0.06s CPU 0.07s WALL ( 29 calls) + c_bands : 0.04s CPU 0.05s WALL ( 2 calls) + sum_band : 0.13s CPU 0.17s WALL ( 2 calls) + v_of_rho : 0.10s CPU 0.11s WALL ( 3 calls) + v_h : 0.00s CPU 0.00s WALL ( 3 calls) + v_xc : 0.09s CPU 0.10s WALL ( 3 calls) + newd : 0.17s CPU 0.21s WALL ( 3 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 2 calls) Called by c_bands: - init_us_2 : 0.09s CPU 0.08s WALL ( 210 calls) - cegterg : 0.67s CPU 0.71s WALL ( 87 calls) + init_us_2 : 0.00s CPU 0.01s WALL ( 15 calls) + cegterg : 0.03s CPU 0.04s WALL ( 6 calls) Called by sum_band: - sum_band:bec : 0.00s CPU 0.00s WALL ( 87 calls) - addusdens : 1.25s CPU 1.84s WALL ( 29 calls) + sum_band:wei : 0.00s CPU 0.00s WALL ( 2 calls) + sum_band:loo : 0.01s CPU 0.01s WALL ( 2 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:ini : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:cal : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 6 calls) + addusdens : 0.12s CPU 0.15s WALL ( 2 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 2 calls) + addusd:dgemm : 0.04s CPU 0.06s WALL ( 2 calls) + addusd:qvan2 : 0.06s CPU 0.06s WALL ( 2 calls) Called by *egterg: - h_psi : 0.62s CPU 0.65s WALL ( 298 calls) - s_psi : 0.04s CPU 0.04s WALL ( 298 calls) - g_psi : 0.00s CPU 0.00s WALL ( 205 calls) - cdiaghg : 0.01s CPU 0.01s WALL ( 283 calls) - cegterg:over : 0.02s CPU 0.02s WALL ( 205 calls) - cegterg:upda : 0.00s CPU 0.01s WALL ( 205 calls) - cegterg:last : 0.00s CPU 0.01s WALL ( 102 calls) + cdiaghg : 0.00s CPU 0.00s WALL ( 15 calls) + cegterg:over : 0.00s CPU 0.00s WALL ( 9 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 9 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 9 calls) + h_psi : 0.04s CPU 0.05s WALL ( 18 calls) + s_psi : 0.00s CPU 0.01s WALL ( 18 calls) + g_psi : 0.00s CPU 0.00s WALL ( 9 calls) Called by h_psi: - h_psi:pot : 0.62s CPU 0.65s WALL ( 298 calls) - h_psi:calbec : 0.05s CPU 0.05s WALL ( 298 calls) - vloc_psi : 0.54s CPU 0.56s WALL ( 298 calls) - add_vuspsi : 0.03s CPU 0.04s WALL ( 298 calls) + h_psi:calbec : 0.01s CPU 0.01s WALL ( 18 calls) + vloc_psi : 0.03s CPU 0.03s WALL ( 18 calls) + add_vuspsi : 0.00s CPU 0.01s WALL ( 18 calls) General routines - calbec : 0.10s CPU 0.08s WALL ( 460 calls) - fft : 0.56s CPU 0.67s WALL ( 652 calls) - ffts : 0.04s CPU 0.02s WALL ( 63 calls) - fftw : 0.55s CPU 0.59s WALL ( 2538 calls) - interpolate : 0.10s CPU 0.10s WALL ( 63 calls) - davcio : 0.00s CPU 0.00s WALL ( 6 calls) + calbec : 0.01s CPU 0.01s WALL ( 24 calls) + fft : 0.05s CPU 0.06s WALL ( 39 calls) + ffts : 0.00s CPU 0.00s WALL ( 5 calls) + fftw : 0.02s CPU 0.03s WALL ( 186 calls) + interpolate : 0.01s CPU 0.01s WALL ( 3 calls) + davcio : 0.00s CPU 0.00s WALL ( 7 calls) Parallel routines - fft_scatter : 0.09s CPU 0.08s WALL ( 3253 calls) - PWSCF : 23.26s CPU 25.16s WALL + PWSCF : 1.61s CPU 1.81s WALL - This run was terminated on: 9:26:53 31May2019 + This run was terminated on: 13:18:45 10Feb2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_electronic/data-file-schema.xml b/tests/parsers/fixtures/pw/vcrelax_failed_electronic/data-file-schema.xml new file mode 100644 index 000000000..4d003d826 --- /dev/null +++ b/tests/parsers/fixtures/pw/vcrelax_failed_electronic/data-file-schema.xml @@ -0,0 +1,838 @@ + + + + + QEXSD_20.04.20 + XML file generated by PWSCF + This run was terminated on: 13:18:45 10 Feb 2023 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + vc-relax + from_scratch + aiida + ./pseudo/ + ./out/ + false + false + true + low + 10000000 + 50 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + + 2.808500000000000e1 + Si.pbe-n-rrkjus_psl.1.0.0.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 2.565303191880715e0 2.565303191880715e0 2.565303191880715e0 + + + 0.000000000000000e0 5.130606383383484e0 5.130606383383484e0 + 5.130606383383484e0 0.000000000000000e0 5.130606383383484e0 + 5.130606383383484e0 5.130606383383484e0 0.000000000000000e0 + + + + PBE + + + false + false + false + + + 0.000000000000000e0 + fixed + + + false + 1.500000000000000e1 + 1.200000000000000e2 + + + davidson + plain + 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1.000000000000000e0 + + + + + 0 + + + 1.604825000000000e0 + 1.806542873382568e0 + + + 3.728730000000000e-1 + 4.554820060729980e-1 + + + + diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_electronic_final_scf/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_electronic_final_scf/data-file.xml deleted file mode 100644 index a1c1ee58a..000000000 --- a/tests/parsers/fixtures/pw/vcrelax_failed_electronic_final_scf/data-file.xml +++ /dev/null @@ -1,398 +0,0 @@ - - - - - - -
- - -
- - -T - - -T - - -F - - -F - - -F - - -F - - - - -None - - -free - - - 7.255773225898359E+000 - - - 7.255773225898359E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - - - - - 5.302406092134177E+000 5.302406092134177E+000 -8.673617379884035E-019 - - - 5.302406092134177E+000 -4.040977760229933E-017 5.302406092134177E+000 - - --4.443939022548928E-017 5.302406092134177E+000 5.302406092134177E+000 - - - - - - 6.841962969096137E-001 6.841962969096137E-001 -6.841962969096137E-001 - - - 6.841962969096137E-001 -6.841962969096137E-001 6.841962969096137E-001 - - --6.841962969096137E-001 6.841962969096137E-001 6.841962969096137E-001 - - - - - - 2 - - - 1 - - - - -Si - - - 2.808550000000000E+001 - - -Si.pbe-n-rrkjus_psl.1.0.0.UPF - - - -./pseudo/ - - - - - - - - 1 - - - 1 - - -T - - -F - - -T - - -F - - - 2 - - - - - - 1 0 0 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - -F - - -F - - - 1 - - - 5.000000000000000E-001 - - - 1.000000000000000E-001 - - - 0.000000000000000E+000 - - -F - - - 5.000000000000000E-001 - - -F - - -F - - - 4.499999880790710E-001 - - - 5.500000119209290E-001 - - - 0.000000000000000E+000 - - - - - - 1.500000000000000E+001 - - - 1.200000000000000E+002 - - - 869 - - -F - - - - 18763 - - - - 6615 - - - - - -F - - -F - - -F - - -F - - - - - 0 - - - 1 - - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - -F - - - - -PBE - - -F - - -F - - - - - 4 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - -pbc - - - - -F - - -F - - -F - - - - - 3 - - - - - - - - - 0.000000000000000E+000 - - - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - - - - - - 3 - - - 1 - - -F - - - 8 - - - 4 - - - 8.000000000000000E+000 - - - - - 2.022273445778091E-001 - - - - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 2.500000000000000E-001 - - - - - - - - 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001 - - - 1.000000000000000E+000 - - - - - - - - 0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001 - - - 7.500000000000000E-001 - - - - - - - - - 869 - - - - 869 - - - - - 832 - - - - - 806 - - - - diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/aiida.out b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/aiida.out index c68acf734..237660290 100644 --- a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/aiida.out +++ b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/aiida.out @@ -1,14 +1,18 @@ - Program PWSCF v.6.1 (svn rev. 13369) starts on 31May2019 at 9:26:28 + Program PWSCF v.6.6 starts on 10Feb2023 at 13:15:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Fft bands division: nmany = 1 Reading input from aiida.in Current dimensions of program PWSCF are: @@ -19,6 +23,8 @@ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead G-vector sticks info -------------------- @@ -39,7 +45,8 @@ convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) nstep = 50 @@ -47,40 +54,40 @@ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.707107 0.707107 0.000000 ) - a(2) = ( 0.707107 0.000000 0.707107 ) - a(3) = ( 0.000000 0.707107 0.707107 ) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.707107 0.707107 -0.707107 ) - b(2) = ( 0.707107 -0.707107 0.707107 ) - b(3) = ( -0.707107 0.707107 0.707107 ) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) PseudoPot. # 1 for Si read from file: ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) + Si 4.00 28.08500 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) s frac. trans. - isym = 1 identity + isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) @@ -91,18 +98,18 @@ ( 0.0000000 0.0000000 1.0000000 ) - isym = 2 180 deg rotation - cart. axis [0,0,1] + isym = 2 180 deg rotation - cart. axis [0,0,1] - cryst. s( 2) = ( -1 0 0 ) - ( -1 0 1 ) - ( -1 1 0 ) + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 3 180 deg rotation - cart. axis [0,1,0] + isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 0 -1 1 ) ( 0 -1 0 ) @@ -113,62 +120,62 @@ ( 0.0000000 0.0000000 -1.0000000 ) - isym = 4 180 deg rotation - cart. axis [1,0,0] + isym = 4 180 deg rotation - cart. axis [1,0,0] - cryst. s( 4) = ( 0 1 -1 ) - ( 1 0 -1 ) - ( 0 0 -1 ) + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 5 180 deg rotation - cart. axis [1,1,0] + isym = 5 180 deg rotation - cart. axis [1,1,0] - cryst. s( 5) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 6 180 deg rotation - cart. axis [1,-1,0] + isym = 6 180 deg rotation - cart. axis [1,-1,0] - cryst. s( 6) = ( -1 0 0 ) f =( -0.2500000 ) + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 7 90 deg rotation - cart. axis [0,0,-1] + isym = 7 90 deg rotation - cart. axis [0,0,-1] - cryst. s( 7) = ( 0 1 -1 ) f =( -0.2500000 ) + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 8 90 deg rotation - cart. axis [0,0,1] + isym = 8 90 deg rotation - cart. axis [0,0,1] - cryst. s( 8) = ( 0 -1 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 9 180 deg rotation - cart. axis [1,0,1] + isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) @@ -179,7 +186,7 @@ ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 10 180 deg rotation - cart. axis [-1,0,1] + isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) @@ -190,161 +197,161 @@ ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 11 90 deg rotation - cart. axis [0,1,0] + isym = 11 90 deg rotation - cart. axis [0,1,0] - cryst. s(11) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 12 90 deg rotation - cart. axis [0,-1,0] + isym = 12 90 deg rotation - cart. axis [0,-1,0] - cryst. s(12) = ( 0 0 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 13 180 deg rotation - cart. axis [0,1,1] + isym = 13 180 deg rotation - cart. axis [0,1,1] - cryst. s(13) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 14 180 deg rotation - cart. axis [0,1,-1] + isym = 14 180 deg rotation - cart. axis [0,1,-1] - cryst. s(14) = ( 0 -1 0 ) f =( -0.2500000 ) - ( -1 0 0 ) ( -0.2500000 ) + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 15 90 deg rotation - cart. axis [-1,0,0] + isym = 15 90 deg rotation - cart. axis [-1,0,0] - cryst. s(15) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 16 90 deg rotation - cart. axis [1,0,0] + isym = 16 90 deg rotation - cart. axis [1,0,0] - cryst. s(16) = ( 0 1 0 ) f =( -0.2500000 ) - ( 0 1 -1 ) ( -0.2500000 ) + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(17) = ( 0 1 0 ) - ( 0 0 1 ) + cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) + ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 18 120 deg rotation - cart. axis [-1,1,1] + isym = 18 120 deg rotation - cart. axis [-1,1,1] - cryst. s(18) = ( 0 -1 0 ) - ( 1 -1 0 ) + cryst. s(18) = ( 1 -1 0 ) ( 0 -1 1 ) + ( 0 -1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 19 120 deg rotation - cart. axis [1,1,-1] + isym = 19 120 deg rotation - cart. axis [1,1,-1] - cryst. s(19) = ( 1 0 -1 ) - ( 0 0 -1 ) - ( 0 1 -1 ) + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 20 120 deg rotation - cart. axis [1,-1,1] + isym = 20 120 deg rotation - cart. axis [1,-1,1] - cryst. s(20) = ( -1 0 1 ) - ( -1 1 0 ) - ( -1 0 0 ) + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 21 120 deg rotation - cart. axis [1,1,1] + isym = 21 120 deg rotation - cart. axis [1,1,1] - cryst. s(21) = ( 0 0 1 ) + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) ( 1 0 0 ) - ( 0 1 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 22 120 deg rotation - cart. axis [-1,1,-1] + isym = 22 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(22) = ( 0 0 -1 ) - ( 0 1 -1 ) - ( 1 0 -1 ) + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 23 120 deg rotation - cart. axis [1,-1,-1] + isym = 23 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(23) = ( -1 1 0 ) - ( -1 0 0 ) - ( -1 0 1 ) + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 24 120 deg rotation - cart. axis [-1,-1,1] + isym = 24 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(24) = ( 1 -1 0 ) + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) ( 0 -1 1 ) - ( 0 -1 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 25 inversion + isym = 25 inversion cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) @@ -355,18 +362,18 @@ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] - cryst. s(26) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) @@ -377,62 +384,62 @@ ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] - cryst. s(28) = ( 0 -1 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] - cryst. s(29) = ( -1 0 0 ) - ( -1 1 0 ) - ( -1 0 1 ) + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] - cryst. s(30) = ( 1 0 0 ) + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) ( 0 0 1 ) - ( 0 1 0 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] - cryst. s(31) = ( 0 -1 1 ) + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) ( 1 -1 0 ) - ( 0 -1 0 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] - cryst. s(32) = ( 0 1 -1 ) - ( 0 0 -1 ) - ( 1 0 -1 ) + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 1 -1 0 ) ( 0 -1 0 ) @@ -443,7 +450,7 @@ ( -1.0000000 0.0000000 0.0000000 ) - isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) @@ -454,66 +461,66 @@ ( 1.0000000 0.0000000 0.0000000 ) - isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] - cryst. s(35) = ( -1 1 0 ) - ( -1 0 1 ) - ( -1 0 0 ) + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] - cryst. s(36) = ( 0 0 -1 ) - ( 1 0 -1 ) - ( 0 1 -1 ) + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] - cryst. s(37) = ( 1 0 -1 ) - ( 0 1 -1 ) - ( 0 0 -1 ) + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] - cryst. s(38) = ( 0 1 0 ) - ( 1 0 0 ) + cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) + ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] - cryst. s(39) = ( -1 0 1 ) - ( -1 0 0 ) - ( -1 1 0 ) + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] - cryst. s(40) = ( 0 -1 0 ) - ( 0 -1 1 ) + cryst. s(40) = ( 0 -1 1 ) ( 1 -1 0 ) + ( 0 -1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) @@ -522,86 +529,86 @@ isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(41) = ( 0 -1 0 ) f =( -0.2500000 ) - ( 0 0 -1 ) ( -0.2500000 ) + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] - cryst. s(42) = ( 0 1 0 ) f =( -0.2500000 ) - ( -1 1 0 ) ( -0.2500000 ) + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] - cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] - cryst. s(44) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] - cryst. s(45) = ( 0 0 -1 ) f =( -0.2500000 ) + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(46) = ( 0 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(47) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 ) + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) @@ -623,8 +630,8 @@ number of k points= 3 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3535534 -0.3535534 -0.3535534), wk = 1.0000000 - k( 3) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.7500000 + k( 2) = ( -0.3535534 -0.3535534 0.3535534), wk = 1.0000000 + k( 3) = ( -0.7071068 0.0000000 0.0000000), wk = 0.7500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 @@ -633,112 +640,153 @@ Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) - Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25) + Smooth grid: 5985 G-vectors FFT dimensions: ( 32, 32, 32) + + Dynamical RAM for wfc: 0.05 MB + + Dynamical RAM for wfc (w. buffer): 0.18 MB + + Dynamical RAM for str. fact: 0.26 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.41 MB + + Dynamical RAM for qrad: 2.49 MB + + Dynamical RAM for rho,v,vnew: 1.84 MB - Estimated max dynamical RAM per process > 10.86MB + Dynamical RAM for rhoin: 0.61 MB + + Dynamical RAM for rho*nmix: 4.12 MB + + Dynamical RAM for G-vectors: 1.01 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.09 MB + + Dynamical RAM for hpsi: 0.09 MB + + Dynamical RAM for spsi: 0.09 MB + + Dynamical RAM for wfcinit/wfcrot: 0.18 MB + + Dynamical RAM for addusdens: 48.45 MB + + Dynamical RAM for addusforce: 49.10 MB + + Dynamical RAM for addusstress: 51.80 MB + + Estimated static dynamical RAM per process > 13.23 MB + + Estimated max dynamical RAM per process > 65.02 MB Initial potential from superposition of free atoms starting charge 7.99888, renormalised to 8.00000 - Starting wfc are 8 randomized atomic wfcs + Starting wfcs are 8 randomized atomic wfcs - total cpu time spent up to now is 2.1 secs - - per-process dynamical memory: 21.7 Mb + total cpu time spent up to now is 1.1 secs Self-consistent Calculation - iteration # 1 ecut= 30.00 Ry beta=0.70 + iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 - total cpu time spent up to now is 2.3 secs + total cpu time spent up to now is 1.2 secs - total energy = -22.64340821 Ry - Harris-Foulkes estimate = -22.67223092 Ry - estimated scf accuracy < 0.10529730 Ry + total energy = -22.64518980 Ry + estimated scf accuracy < 0.09792018 Ry - iteration # 2 ecut= 30.00 Ry beta=0.70 + iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.32E-03, avg # of iterations = 1.0 + ethr = 1.22E-03, avg # of iterations = 1.0 - total cpu time spent up to now is 2.5 secs + total cpu time spent up to now is 1.3 secs - total energy = -22.64972429 Ry - Harris-Foulkes estimate = -22.65005091 Ry - estimated scf accuracy < 0.00535578 Ry + total energy = -22.64980763 Ry + estimated scf accuracy < 0.00617979 Ry - iteration # 3 ecut= 30.00 Ry beta=0.70 + iteration # 3 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 6.69E-05, avg # of iterations = 3.0 + ethr = 7.72E-05, avg # of iterations = 3.3 - total cpu time spent up to now is 2.7 secs + total cpu time spent up to now is 1.4 secs - total energy = -22.65168183 Ry - Harris-Foulkes estimate = -22.65176063 Ry - estimated scf accuracy < 0.00032274 Ry + total energy = -22.65163481 Ry + estimated scf accuracy < 0.00022785 Ry - iteration # 4 ecut= 30.00 Ry beta=0.70 + iteration # 4 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 4.03E-06, avg # of iterations = 2.0 + ethr = 2.85E-06, avg # of iterations = 2.7 - total cpu time spent up to now is 2.9 secs + total cpu time spent up to now is 1.6 secs - total energy = -22.65166000 Ry - Harris-Foulkes estimate = -22.65180752 Ry - estimated scf accuracy < 0.00030752 Ry + total energy = -22.65168637 Ry + estimated scf accuracy < 0.00012375 Ry - iteration # 5 ecut= 30.00 Ry beta=0.70 + iteration # 5 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 3.84E-06, avg # of iterations = 1.3 + ethr = 1.55E-06, avg # of iterations = 1.7 + + total cpu time spent up to now is 1.8 secs - total cpu time spent up to now is 3.1 secs + total energy = -22.65170218 Ry + estimated scf accuracy < 0.00000126 Ry + + iteration # 6 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.58E-08, avg # of iterations = 7.3 + + total cpu time spent up to now is 2.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): - -5.5131 6.5092 6.5092 6.5092 + -5.5133 6.5084 6.5084 6.5084 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.3536-0.3536-0.3536 ( 754 PWs) bands (ev): + k =-0.3536-0.3536 0.3536 ( 754 PWs) bands (ev): - -3.1608 -0.5344 5.2793 5.2793 + -3.1613 -0.5345 5.2785 5.2785 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.0000 0.0000-0.7071 ( 740 PWs) bands (ev): + k =-0.7071 0.0000 0.0000 ( 740 PWs) bands (ev): - -1.3458 -1.3458 3.5882 3.5882 + -1.3463 -1.3463 3.5876 3.5876 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - highest occupied level (ev): 6.5092 + highest occupied level (ev): 6.5084 -! total energy = -22.65168737 Ry - Harris-Foulkes estimate = -22.65168733 Ry - estimated scf accuracy < 0.00000054 Ry +! total energy = -22.65170508 Ry + estimated scf accuracy < 0.00000043 Ry The total energy is the sum of the following terms: + one-electron contribution = 5.27252568 Ry + hartree contribution = 1.26869366 Ry + xc contribution = -12.39398054 Ry + ewald contribution = -16.79894388 Ry - one-electron contribution = 5.27228525 Ry - hartree contribution = 1.26918029 Ry - xc contribution = -12.39420925 Ry - ewald contribution = -16.79894366 Ry - - convergence has been achieved in 5 iterations + convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000 The non-local contrib. to forces - atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 @@ -746,58 +794,58 @@ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure - total stress (Ry/bohr**3) (kbar) P= 99.22 - 0.00067447 0.00000000 0.00000000 99.22 0.00 0.00 - 0.00000000 0.00067447 -0.00000000 0.00 99.22 -0.00 - 0.00000000 0.00000000 0.00067447 0.00 0.00 99.22 + total stress (Ry/bohr**3) (kbar) P= 98.95 + 0.00067265 0.00000000 0.00000000 98.95 0.00 0.00 + 0.00000000 0.00067265 0.00000000 0.00 98.95 0.00 + 0.00000000 -0.00000000 0.00067265 0.00 -0.00 98.95 - kinetic stress (kbar) 2370.77 0.00 -0.00 - 0.00 2370.77 0.00 - -0.00 -0.00 2370.77 + kinetic stress (kbar) 2370.55 -0.00 -0.00 + -0.00 2370.55 -0.00 + -0.00 -0.00 2370.55 - local stress (kbar) 11.64 -0.00 0.00 - -0.00 11.64 0.00 - 0.00 0.00 11.64 + local stress (kbar) 11.77 0.00 0.00 + 0.00 11.77 0.00 + 0.00 0.00 11.77 - nonloc. stress (kbar) 1550.35 -0.00 -0.00 - -0.00 1550.35 0.00 - -0.00 -0.00 1550.35 + nonloc. stress (kbar) 1550.22 0.00 0.00 + 0.00 1550.22 0.00 + 0.00 0.00 1550.22 - hartree stress (kbar) 230.41 0.00 0.00 - 0.00 230.41 0.00 - 0.00 0.00 230.41 + hartree stress (kbar) 230.32 0.00 0.00 + 0.00 230.32 0.00 + 0.00 0.00 230.32 - exc-cor stress (kbar) 2932.34 -0.00 -0.00 - -0.00 2932.34 0.00 - -0.00 0.00 2932.34 + exc-cor stress (kbar) 2932.38 -0.00 -0.00 + -0.00 2932.38 -0.00 + -0.00 -0.00 2932.38 - corecor stress (kbar) -3946.63 -0.00 -0.00 - -0.00 -3946.63 -0.00 - -0.00 -0.00 -3946.63 + corecor stress (kbar) -3946.62 0.00 0.00 + 0.00 -3946.62 0.00 + 0.00 0.00 -3946.62 - ewald stress (kbar) -3049.67 0.00 0.00 - 0.00 -3049.67 0.00 - 0.00 0.00 -3049.67 + ewald stress (kbar) -3049.67 -0.00 -0.00 + -0.00 -3049.67 -0.00 + -0.00 -0.00 -3049.67 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - london stress (kbar) 0.00 0.00 0.00 + DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 @@ -820,185 +868,186 @@ number of scf cycles = 1 number of bfgs steps = 0 - enthalpy new = -22.6516873674 Ry + enthalpy new = -22.6517050785 Ry - new trust radius = 0.0554245591 bohr + new trust radius = 0.0552751556 bohr new conv_thr = 0.0000010000 Ry - new unit-cell volume = 284.00234 a.u.^3 ( 42.08480 Ang^3 ) - density = 2.21634 g/cm^3 + new unit-cell volume = 283.96424 a.u.^3 ( 42.07916 Ang^3 ) + density = 2.21660 g/cm^3 CELL_PARAMETERS (angstrom) - 2.760779815 2.760779815 -0.000000000 - 2.760779815 -0.000000000 2.760779815 - -0.000000000 2.760779815 2.760779815 + 0.000000000 2.760656387 2.760656387 + 2.760656387 0.000000000 2.760656387 + 2.760656387 2.760656387 0.000000000 ATOMIC_POSITIONS (angstrom) -Si 0.000000000 0.000000000 0.000000000 -Si 1.380389908 1.380389908 1.380389908 +Si 0.0000000000 -0.0000000000 0.0000000000 +Si 1.3803281937 1.3803281937 1.3803281937 - Writing output data file aiida.save + Writing output data file ./out/aiida.save/ NEW-OLD atomic charge density approx. for the potential - extrapolated charge 8.39136, renormalised to 8.00000 + extrapolated charge 8.39034, renormalised to 8.00000 - total cpu time spent up to now is 7.0 secs - - per-process dynamical memory: 20.3 Mb + total cpu time spent up to now is 4.9 secs Self-consistent Calculation - iteration # 1 ecut= 30.00 Ry beta=0.70 + iteration # 1 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.7 + + total cpu time spent up to now is 5.0 secs + + total energy = -22.65668717 Ry + estimated scf accuracy < 0.00062489 Ry + + iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 4.0 + ethr = 7.81E-06, avg # of iterations = 3.7 - total cpu time spent up to now is 7.2 secs + total cpu time spent up to now is 5.2 secs - total energy = -22.65664029 Ry - Harris-Foulkes estimate = -22.85991277 Ry - estimated scf accuracy < 0.00064837 Ry + total energy = -22.65841782 Ry + estimated scf accuracy < 0.00065017 Ry - iteration # 2 ecut= 30.00 Ry beta=0.70 + iteration # 3 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 8.10E-06, avg # of iterations = 3.7 + ethr = 7.81E-06, avg # of iterations = 1.0 - total cpu time spent up to now is 7.4 secs + total cpu time spent up to now is 5.3 secs - total energy = -22.65841721 Ry - Harris-Foulkes estimate = -22.65860019 Ry - estimated scf accuracy < 0.00070882 Ry + total energy = -22.65832413 Ry + estimated scf accuracy < 0.00023707 Ry - iteration # 3 ecut= 30.00 Ry beta=0.70 + iteration # 4 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 8.10E-06, avg # of iterations = 1.0 + ethr = 2.96E-06, avg # of iterations = 2.0 - total cpu time spent up to now is 7.6 secs + total cpu time spent up to now is 5.5 secs - total energy = -22.65832281 Ry - Harris-Foulkes estimate = -22.65842746 Ry - estimated scf accuracy < 0.00023771 Ry + total energy = -22.65835425 Ry + estimated scf accuracy < 0.00001226 Ry - iteration # 4 ecut= 30.00 Ry beta=0.70 + iteration # 5 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 2.97E-06, avg # of iterations = 2.0 + ethr = 1.53E-07, avg # of iterations = 1.3 - total cpu time spent up to now is 7.8 secs + total cpu time spent up to now is 5.6 secs - total energy = -22.65834691 Ry - Harris-Foulkes estimate = -22.65835022 Ry - estimated scf accuracy < 0.00000694 Ry + total energy = -22.65835288 Ry + estimated scf accuracy < 0.00000509 Ry - iteration # 5 ecut= 30.00 Ry beta=0.70 + iteration # 6 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 8.68E-08, avg # of iterations = 2.0 + ethr = 6.36E-08, avg # of iterations = 1.7 - total cpu time spent up to now is 8.0 secs + total cpu time spent up to now is 5.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): - -5.6927 5.9835 5.9835 5.9835 + -5.6902 5.9875 5.9875 5.9875 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.3477-0.3477-0.3477 ( 754 PWs) bands (ev): + k =-0.3477-0.3477 0.3477 ( 754 PWs) bands (ev): - -3.4678 -0.8207 4.7998 4.7998 + -3.4647 -0.8180 4.8035 4.8035 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.0000 0.0000-0.6954 ( 740 PWs) bands (ev): + k =-0.6954 0.0000 0.0000 ( 740 PWs) bands (ev): - -1.7082 -1.7082 3.1990 3.1990 + -1.7049 -1.7049 3.2021 3.2021 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - highest occupied level (ev): 5.9835 + highest occupied level (ev): 5.9875 -! total energy = -22.65834853 Ry - Harris-Foulkes estimate = -22.65834880 Ry - estimated scf accuracy < 0.00000059 Ry +! total energy = -22.65835330 Ry + estimated scf accuracy < 0.00000004 Ry The total energy is the sum of the following terms: + one-electron contribution = 4.88339392 Ry + hartree contribution = 1.31136873 Ry + xc contribution = -12.33199711 Ry + ewald contribution = -16.52111884 Ry - one-electron contribution = 4.88208327 Ry - hartree contribution = 1.31209087 Ry - xc contribution = -12.33214252 Ry - ewald contribution = -16.52038015 Ry - - convergence has been achieved in 5 iterations + convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): - atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces - atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000 + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure - total stress (Ry/bohr**3) (kbar) P= 44.38 - 0.00030172 -0.00000000 0.00000000 44.38 -0.00 0.00 - -0.00000000 0.00030172 0.00000000 -0.00 44.38 0.00 - 0.00000000 0.00000000 0.00030172 0.00 0.00 44.38 + total stress (Ry/bohr**3) (kbar) P= 44.13 + 0.00029998 -0.00000000 -0.00000000 44.13 -0.00 -0.00 + -0.00000000 0.00029998 -0.00000000 -0.00 44.13 -0.00 + -0.00000000 -0.00000000 0.00029998 -0.00 -0.00 44.13 - kinetic stress (kbar) 2206.96 0.00 -0.00 - 0.00 2206.96 0.00 - -0.00 0.00 2206.96 + kinetic stress (kbar) 2207.11 0.00 0.00 + 0.00 2207.11 0.00 + 0.00 0.00 2207.11 - local stress (kbar) -39.23 -0.00 -0.00 - -0.00 -39.23 -0.00 - -0.00 -0.00 -39.23 + local stress (kbar) -38.98 0.00 0.00 + 0.00 -38.98 0.00 + 0.00 0.00 -38.98 - nonloc. stress (kbar) 1456.55 -0.00 -0.00 - -0.00 1456.55 -0.00 - -0.00 -0.00 1456.55 + nonloc. stress (kbar) 1456.57 -0.00 -0.00 + -0.00 1456.57 -0.00 + -0.00 -0.00 1456.57 - hartree stress (kbar) 226.54 0.00 0.00 - 0.00 226.54 0.00 - 0.00 0.00 226.54 + hartree stress (kbar) 226.45 0.00 0.00 + 0.00 226.45 0.00 + 0.00 0.00 226.45 - exc-cor stress (kbar) 2796.15 0.00 0.00 - 0.00 2796.15 0.00 - 0.00 0.00 2796.15 + exc-cor stress (kbar) 2796.54 -0.00 -0.00 + -0.00 2796.54 -0.00 + -0.00 -0.00 2796.54 - corecor stress (kbar) -3750.22 -0.00 -0.00 - -0.00 -3750.22 -0.00 - -0.00 -0.00 -3750.22 + corecor stress (kbar) -3750.69 0.00 0.00 + 0.00 -3750.69 0.00 + 0.00 0.00 -3750.69 - ewald stress (kbar) -2852.36 0.00 0.00 - 0.00 -2852.36 0.00 - 0.00 0.00 -2852.36 + ewald stress (kbar) -2852.87 -0.00 -0.00 + -0.00 -2852.87 -0.00 + -0.00 -0.00 -2852.87 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - london stress (kbar) 0.00 0.00 0.00 + DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 @@ -1019,163 +1068,171 @@ Si 1.380389908 1.380389908 1.380389908 number of scf cycles = 2 number of bfgs steps = 1 - enthalpy old = -22.6516873674 Ry - enthalpy new = -22.6583485325 Ry + enthalpy old = -22.6517050785 Ry + enthalpy new = -22.6583533039 Ry CASE: enthalpy_new < enthalpy_old - new trust radius = 0.0481028179 bohr + new trust radius = 0.0476904824 bohr new conv_thr = 0.0000000100 Ry - new unit-cell volume = 296.33640 a.u.^3 ( 43.91252 Ang^3 ) - density = 2.12409 g/cm^3 + new unit-cell volume = 296.19028 a.u.^3 ( 43.89087 Ang^3 ) + density = 2.12510 g/cm^3 CELL_PARAMETERS (angstrom) - 2.800181187 2.800181187 0.000000000 - 2.800181187 -0.000000000 2.800181187 - -0.000000000 2.800181187 2.800181187 + -0.000000000 2.799720885 2.799720885 + 2.799720885 -0.000000000 2.799720885 + 2.799720885 2.799720885 -0.000000000 ATOMIC_POSITIONS (angstrom) -Si 0.000000000 0.000000000 -0.000000000 -Si 1.400090594 1.400090594 1.400090594 +Si 0.0000000000 0.0000000000 0.0000000000 +Si 1.3998604428 1.3998604428 1.3998604428 - Writing output data file aiida.save + Writing output data file ./out/aiida.save/ NEW-OLD atomic charge density approx. for the potential - extrapolated charge 8.33293, renormalised to 8.00000 + extrapolated charge 8.33018, renormalised to 8.00000 - total cpu time spent up to now is 12.3 secs - - per-process dynamical memory: 20.3 Mb + total cpu time spent up to now is 8.5 secs Self-consistent Calculation - iteration # 1 ecut= 30.00 Ry beta=0.70 + iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 3.7 + ethr = 1.00E-06, avg # of iterations = 5.7 - total cpu time spent up to now is 12.5 secs + total cpu time spent up to now is 8.6 secs - total energy = -22.65909357 Ry - Harris-Foulkes estimate = -22.82591286 Ry - estimated scf accuracy < 0.00051314 Ry + total energy = -22.65914530 Ry + estimated scf accuracy < 0.00048749 Ry - iteration # 2 ecut= 30.00 Ry beta=0.70 + iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 6.41E-06, avg # of iterations = 3.7 + ethr = 6.09E-06, avg # of iterations = 3.0 - total cpu time spent up to now is 12.7 secs + total cpu time spent up to now is 8.8 secs - total energy = -22.66041715 Ry - Harris-Foulkes estimate = -22.66055146 Ry - estimated scf accuracy < 0.00051383 Ry + total energy = -22.66042167 Ry + estimated scf accuracy < 0.00045106 Ry - iteration # 3 ecut= 30.00 Ry beta=0.70 + iteration # 3 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 6.41E-06, avg # of iterations = 1.0 + ethr = 5.64E-06, avg # of iterations = 1.0 - total cpu time spent up to now is 12.9 secs + total cpu time spent up to now is 9.0 secs - total energy = -22.66035185 Ry - Harris-Foulkes estimate = -22.66042492 Ry - estimated scf accuracy < 0.00016694 Ry + total energy = -22.66035980 Ry + estimated scf accuracy < 0.00016226 Ry - iteration # 4 ecut= 30.00 Ry beta=0.70 + iteration # 4 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 2.09E-06, avg # of iterations = 2.0 + ethr = 2.03E-06, avg # of iterations = 2.0 - total cpu time spent up to now is 13.1 secs + total cpu time spent up to now is 9.2 secs - total energy = -22.66036869 Ry - Harris-Foulkes estimate = -22.66037097 Ry - estimated scf accuracy < 0.00000480 Ry + total energy = -22.66038186 Ry + estimated scf accuracy < 0.00000712 Ry - iteration # 5 ecut= 30.00 Ry beta=0.70 + iteration # 5 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 6.00E-08, avg # of iterations = 2.0 + ethr = 8.91E-08, avg # of iterations = 1.7 - total cpu time spent up to now is 13.3 secs + total cpu time spent up to now is 9.4 secs - total energy = -22.66036983 Ry - Harris-Foulkes estimate = -22.66036993 Ry - estimated scf accuracy < 0.00000029 Ry + total energy = -22.66037980 Ry + estimated scf accuracy < 0.00000562 Ry - iteration # 6 ecut= 30.00 Ry beta=0.70 + iteration # 6 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 3.64E-09, avg # of iterations = 2.0 + ethr = 7.03E-08, avg # of iterations = 1.7 - total cpu time spent up to now is 13.5 secs + total cpu time spent up to now is 9.5 secs - total energy = -22.66036987 Ry - Harris-Foulkes estimate = -22.66036989 Ry - estimated scf accuracy < 0.00000003 Ry + total energy = -22.66038056 Ry + estimated scf accuracy < 0.00000010 Ry - iteration # 7 ecut= 30.00 Ry beta=0.70 + iteration # 7 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 3.26E-10, avg # of iterations = 2.3 + ethr = 1.20E-09, avg # of iterations = 4.7 + + total cpu time spent up to now is 9.7 secs - total cpu time spent up to now is 13.6 secs + total energy = -22.66038056 Ry + estimated scf accuracy < 0.00000039 Ry + + iteration # 8 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.20E-09, avg # of iterations = 1.0 + + total cpu time spent up to now is 9.8 secs + + total energy = -22.66038050 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 9 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.20E-09, avg # of iterations = 1.7 + + total cpu time spent up to now is 9.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): - -5.8337 5.5631 5.5631 5.5631 + -5.8323 5.5677 5.5677 5.5677 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.3428-0.3428-0.3428 ( 754 PWs) bands (ev): + k =-0.3429-0.3429 0.3429 ( 754 PWs) bands (ev): - -3.7113 -1.0540 4.4177 4.4177 + -3.7088 -1.0515 4.4219 4.4219 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.0000 0.0000-0.6856 ( 740 PWs) bands (ev): + k =-0.6857 0.0000 0.0000 ( 740 PWs) bands (ev): - -1.9989 -1.9989 2.8892 2.8892 + -1.9958 -1.9958 2.8925 2.8925 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - highest occupied level (ev): 5.5631 + highest occupied level (ev): 5.5677 -! total energy = -22.66036988 Ry - Harris-Foulkes estimate = -22.66036988 Ry - estimated scf accuracy < 1.5E-10 Ry +! total energy = -22.66038051 Ry + estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: + one-electron contribution = 4.56366302 Ry + hartree contribution = 1.34822691 Ry + xc contribution = -12.28167072 Ry + ewald contribution = -16.29059972 Ry - one-electron contribution = 4.55998621 Ry - hartree contribution = 1.34861735 Ry - xc contribution = -12.28105168 Ry - ewald contribution = -16.28792175 Ry - - convergence has been achieved in 7 iterations + convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces - atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 @@ -1183,44 +1240,44 @@ Si 1.400090594 1.400090594 1.400090594 Computing stress (Cartesian axis) and pressure - total stress (Ry/bohr**3) (kbar) P= 5.48 - 0.00003724 -0.00000000 -0.00000000 5.48 -0.00 -0.00 - -0.00000000 0.00003724 -0.00000000 -0.00 5.48 -0.00 - -0.00000000 -0.00000000 0.00003724 -0.00 -0.00 5.48 + total stress (Ry/bohr**3) (kbar) P= 5.91 + 0.00004020 0.00000000 0.00000000 5.91 0.00 0.00 + 0.00000000 0.00004020 0.00000000 0.00 5.91 0.00 + 0.00000000 0.00000000 0.00004020 0.00 0.00 5.91 - kinetic stress (kbar) 2078.03 0.00 0.00 - -0.00 2078.03 0.00 - 0.00 -0.00 2078.03 + kinetic stress (kbar) 2079.49 0.00 -0.00 + 0.00 2079.49 0.00 + -0.00 0.00 2079.49 - local stress (kbar) -77.59 -0.00 -0.00 - -0.00 -77.59 -0.00 - -0.00 -0.00 -77.59 + local stress (kbar) -77.17 0.00 0.00 + 0.00 -77.17 0.00 + 0.00 0.00 -77.17 - nonloc. stress (kbar) 1383.14 -0.00 -0.00 - -0.00 1383.14 -0.00 - -0.00 -0.00 1383.14 + nonloc. stress (kbar) 1383.97 0.00 0.00 + 0.00 1383.97 0.00 + 0.00 0.00 1383.97 - hartree stress (kbar) 223.16 0.00 0.00 - 0.00 223.16 0.00 - 0.00 0.00 223.16 + hartree stress (kbar) 223.20 0.00 0.00 + 0.00 223.20 0.00 + 0.00 0.00 223.20 - exc-cor stress (kbar) 2685.61 0.00 0.00 - 0.00 2685.61 -0.00 - 0.00 -0.00 2685.61 + exc-cor stress (kbar) 2686.87 -0.00 -0.00 + -0.00 2686.87 -0.00 + -0.00 -0.00 2686.87 - corecor stress (kbar) -3591.69 -0.00 -0.00 - -0.00 -3591.69 -0.00 - -0.00 -0.00 -3591.69 + corecor stress (kbar) -3593.50 0.00 0.00 + 0.00 -3593.50 0.00 + 0.00 0.00 -3593.50 - ewald stress (kbar) -2695.18 0.00 0.00 - 0.00 -2695.18 0.00 - 0.00 0.00 -2695.18 + ewald stress (kbar) -2696.95 -0.00 -0.00 + -0.00 -2696.95 -0.00 + -0.00 -0.00 -2696.95 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - london stress (kbar) 0.00 0.00 0.00 + DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 @@ -1241,198 +1298,180 @@ Si 1.400090594 1.400090594 1.400090594 number of scf cycles = 3 number of bfgs steps = 2 - enthalpy old = -22.6583485325 Ry - enthalpy new = -22.6603698778 Ry + enthalpy old = -22.6583533039 Ry + enthalpy new = -22.6603805102 Ry CASE: enthalpy_new < enthalpy_old - new trust radius = 0.0070467204 bohr + new trust radius = 0.0076766971 bohr new conv_thr = 0.0000000100 Ry - new unit-cell volume = 298.15971 a.u.^3 ( 44.18271 Ang^3 ) - density = 2.11110 g/cm^3 + new unit-cell volume = 298.17647 a.u.^3 ( 44.18519 Ang^3 ) + density = 2.11094 g/cm^3 CELL_PARAMETERS (angstrom) - 2.805912455 2.805912455 -0.000000000 - 2.805912455 -0.000000000 2.805912455 - -0.000000000 2.805912455 2.805912455 + -0.000000000 2.805965041 2.805965041 + 2.805965041 -0.000000000 2.805965041 + 2.805965041 2.805965041 -0.000000000 ATOMIC_POSITIONS (angstrom) -Si 0.000000000 0.000000000 -0.000000000 -Si 1.402956227 1.402956227 1.402956227 +Si 0.0000000000 0.0000000000 0.0000000000 +Si 1.4029825208 1.4029825208 1.4029825208 - Writing output data file aiida.save + Writing output data file ./out/aiida.save/ NEW-OLD atomic charge density approx. for the potential - extrapolated charge 8.04891, renormalised to 8.00000 + extrapolated charge 8.05328, renormalised to 8.00000 - total cpu time spent up to now is 17.8 secs - - per-process dynamical memory: 20.3 Mb + total cpu time spent up to now is 12.6 secs Self-consistent Calculation - iteration # 1 ecut= 30.00 Ry beta=0.70 + iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 - total cpu time spent up to now is 18.0 secs - - total energy = -22.66037776 Ry - Harris-Foulkes estimate = -22.68453005 Ry - estimated scf accuracy < 0.00001240 Ry - - iteration # 2 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.55E-07, avg # of iterations = 3.7 - - total cpu time spent up to now is 18.2 secs + total cpu time spent up to now is 12.8 secs - total energy = -22.66040740 Ry - Harris-Foulkes estimate = -22.66041029 Ry - estimated scf accuracy < 0.00001098 Ry + total energy = -22.66038693 Ry + estimated scf accuracy < 0.00001604 Ry - iteration # 3 ecut= 30.00 Ry beta=0.70 + iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.37E-07, avg # of iterations = 1.0 + ethr = 2.01E-07, avg # of iterations = 4.0 - total cpu time spent up to now is 18.4 secs + total cpu time spent up to now is 12.9 secs - total energy = -22.66040612 Ry - Harris-Foulkes estimate = -22.66040757 Ry - estimated scf accuracy < 0.00000338 Ry + total energy = -22.66042392 Ry + estimated scf accuracy < 0.00001230 Ry - iteration # 4 ecut= 30.00 Ry beta=0.70 + iteration # 3 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 4.22E-08, avg # of iterations = 2.0 + ethr = 1.54E-07, avg # of iterations = 1.0 - total cpu time spent up to now is 18.6 secs + total cpu time spent up to now is 13.1 secs - total energy = -22.66040644 Ry - Harris-Foulkes estimate = -22.66040648 Ry - estimated scf accuracy < 0.00000008 Ry + total energy = -22.66042234 Ry + estimated scf accuracy < 0.00000400 Ry - iteration # 5 ecut= 30.00 Ry beta=0.70 + iteration # 4 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 9.53E-10, avg # of iterations = 2.0 + ethr = 5.00E-08, avg # of iterations = 2.0 - total cpu time spent up to now is 18.8 secs + total cpu time spent up to now is 13.2 secs - total energy = -22.66040647 Ry - Harris-Foulkes estimate = -22.66040647 Ry - estimated scf accuracy < 0.00000001 Ry + total energy = -22.66042277 Ry + estimated scf accuracy < 0.00000012 Ry - iteration # 6 ecut= 30.00 Ry beta=0.70 + iteration # 5 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.80E-10, avg # of iterations = 2.0 + ethr = 1.56E-09, avg # of iterations = 3.0 - total cpu time spent up to now is 19.0 secs + total cpu time spent up to now is 13.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): - -5.8540 5.5034 5.5034 5.5034 + -5.8541 5.5028 5.5028 5.5028 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.3421-0.3421-0.3421 ( 754 PWs) bands (ev): + k =-0.3421-0.3421 0.3421 ( 754 PWs) bands (ev): - -3.7461 -1.0877 4.3635 4.3635 + -3.7464 -1.0880 4.3630 4.3630 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.0000 0.0000-0.6842 ( 740 PWs) bands (ev): + k =-0.6842 0.0000 0.0000 ( 740 PWs) bands (ev): - -2.0405 -2.0405 2.8452 2.8452 + -2.0409 -2.0409 2.8448 2.8448 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - highest occupied level (ev): 5.5034 + highest occupied level (ev): 5.5028 -! total energy = -22.66040647 Ry - Harris-Foulkes estimate = -22.66040647 Ry - estimated scf accuracy < 1.8E-10 Ry +! total energy = -22.66042281 Ry + estimated scf accuracy < 1.0E-10 Ry The total energy is the sum of the following terms: + one-electron contribution = 4.51367854 Ry + hartree contribution = 1.35403787 Ry + xc contribution = -12.27379121 Ry + ewald contribution = -16.25434801 Ry - one-electron contribution = 4.51409294 Ry - hartree contribution = 1.35400049 Ry - xc contribution = -12.27384733 Ry - ewald contribution = -16.25465256 Ry - - convergence has been achieved in 6 iterations + convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The non-local contrib. to forces atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 + The non-local contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The ionic contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The core correction contribution to forces - atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces - atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure - total stress (Ry/bohr**3) (kbar) P= 0.45 - 0.00000308 0.00000000 0.00000000 0.45 0.00 0.00 - -0.00000000 0.00000308 0.00000000 -0.00 0.45 0.00 - 0.00000000 0.00000000 0.00000308 0.00 0.00 0.45 + total stress (Ry/bohr**3) (kbar) P= 0.40 + 0.00000271 0.00000000 0.00000000 0.40 0.00 0.00 + 0.00000000 0.00000271 -0.00000000 0.00 0.40 -0.00 + -0.00000000 -0.00000000 0.00000271 -0.00 -0.00 0.40 - kinetic stress (kbar) 2060.18 -0.00 0.00 - 0.00 2060.18 0.00 - 0.00 0.00 2060.18 + kinetic stress (kbar) 2060.01 0.00 0.00 + 0.00 2060.01 -0.00 + 0.00 -0.00 2060.01 - local stress (kbar) -82.81 -0.00 -0.00 - -0.00 -82.81 -0.00 - -0.00 -0.00 -82.81 + local stress (kbar) -82.85 0.00 0.00 + 0.00 -82.85 0.00 + 0.00 0.00 -82.85 - nonloc. stress (kbar) 1373.02 0.00 0.00 - 0.00 1373.02 0.00 - 0.00 0.00 1373.02 + nonloc. stress (kbar) 1372.92 -0.00 -0.00 + 0.00 1372.92 0.00 + -0.00 0.00 1372.92 - hartree stress (kbar) 222.68 0.00 0.00 - 0.00 222.68 0.00 - 0.00 0.00 222.68 + hartree stress (kbar) 222.67 0.00 0.00 + 0.00 222.67 0.00 + 0.00 0.00 222.67 - exc-cor stress (kbar) 2670.02 0.00 0.00 - 0.00 2670.02 -0.00 - 0.00 -0.00 2670.02 + exc-cor stress (kbar) 2669.88 -0.00 -0.00 + -0.00 2669.88 -0.00 + -0.00 -0.00 2669.88 - corecor stress (kbar) -3569.41 0.00 0.00 - 0.00 -3569.41 -0.00 - 0.00 -0.00 -3569.41 + corecor stress (kbar) -3569.21 0.00 0.00 + 0.00 -3569.21 0.00 + 0.00 0.00 -3569.21 - ewald stress (kbar) -2673.22 0.00 0.00 - 0.00 -2673.22 0.00 - 0.00 0.00 -2673.22 + ewald stress (kbar) -2673.02 -0.00 -0.00 + -0.00 -2673.02 -0.00 + -0.00 -0.00 -2673.02 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - london stress (kbar) 0.00 0.00 0.00 + DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 @@ -1455,24 +1494,28 @@ Si 1.402956227 1.402956227 1.402956227 End of BFGS Geometry Optimization - Final enthalpy = -22.6604064690 Ry + Final enthalpy = -22.6604228081 Ry + + File ./out/aiida.bfgs deleted, as requested Begin final coordinates - new unit-cell volume = 298.15971 a.u.^3 ( 44.18271 Ang^3 ) - density = 2.11110 g/cm^3 + new unit-cell volume = 298.17647 a.u.^3 ( 44.18519 Ang^3 ) + density = 2.11094 g/cm^3 CELL_PARAMETERS (angstrom) - 2.805912455 2.805912455 -0.000000000 - 2.805912455 -0.000000000 2.805912455 - -0.000000000 2.805912455 2.805912455 + -0.000000000 2.805965041 2.805965041 + 2.805965041 -0.000000000 2.805965041 + 2.805965041 2.805965041 -0.000000000 ATOMIC_POSITIONS (angstrom) -Si 0.000000000 0.000000000 -0.000000000 -Si 1.402956227 1.402956227 1.402956227 +Si 0.0000000000 0.0000000000 0.0000000000 +Si 1.4029825208 1.4029825208 1.4029825208 End final coordinates - A final scf calculation at the relaxed structure. + Writing output data file ./out/aiida.save/ + + Final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. @@ -1485,7 +1528,7 @@ End final coordinates bravais-lattice index = 0 lattice parameter (alat) = 7.2558 a.u. - unit-cell volume = 298.1597 (a.u.)^3 + unit-cell volume = 298.1765 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 @@ -1495,46 +1538,47 @@ End final coordinates convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.730784 0.730784 -0.000000 ) - a(2) = ( 0.730784 -0.000000 0.730784 ) - a(3) = ( -0.000000 0.730784 0.730784 ) + a(1) = ( -0.000000 0.730798 0.730798 ) + a(2) = ( 0.730798 -0.000000 0.730798 ) + a(3) = ( 0.730798 0.730798 -0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.684196 0.684196 -0.684196 ) - b(2) = ( 0.684196 -0.684196 0.684196 ) - b(3) = ( -0.684196 0.684196 0.684196 ) + b(1) = ( -0.684183 0.684183 0.684183 ) + b(2) = ( 0.684183 -0.684183 0.684183 ) + b(3) = ( 0.684183 0.684183 -0.684183 ) PseudoPot. # 1 for Si read from file: ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) + Si 4.00 28.08500 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) s frac. trans. - isym = 1 identity + isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) @@ -1545,18 +1589,18 @@ End final coordinates ( 0.0000000 0.0000000 1.0000000 ) - isym = 2 180 deg rotation - cart. axis [0,0,1] + isym = 2 180 deg rotation - cart. axis [0,0,1] - cryst. s( 2) = ( -1 0 0 ) - ( -1 0 1 ) - ( -1 1 0 ) + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 3 180 deg rotation - cart. axis [0,1,0] + isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 0 -1 1 ) ( 0 -1 0 ) @@ -1567,326 +1611,326 @@ End final coordinates ( 0.0000000 0.0000000 -1.0000000 ) - isym = 4 180 deg rotation - cart. axis [1,0,0] + isym = 4 180 deg rotation - cart. axis [1,0,0] - cryst. s( 4) = ( 0 1 -1 ) - ( 1 0 -1 ) - ( 0 0 -1 ) + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 5 180 deg rotation - cart. axis [1,1,0] + isym = 5 180 deg rotation - cart. axis [1,1,0] - cryst. s( 5) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) - cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3653922 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653922 ) + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3653991 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653991 ) - isym = 6 180 deg rotation - cart. axis [1,-1,0] + isym = 6 180 deg rotation - cart. axis [1,-1,0] - cryst. s( 6) = ( -1 0 0 ) f =( -0.2500000 ) + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) - cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3653922 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653922 ) + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3653991 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653991 ) - isym = 7 90 deg rotation - cart. axis [0,0,-1] + isym = 7 90 deg rotation - cart. axis [0,0,-1] - cryst. s( 7) = ( 0 1 -1 ) f =( -0.2500000 ) + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) - cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3653922 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653922 ) + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3653991 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653991 ) - isym = 8 90 deg rotation - cart. axis [0,0,1] + isym = 8 90 deg rotation - cart. axis [0,0,1] - cryst. s( 8) = ( 0 -1 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) - cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3653922 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653922 ) + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3653991 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653991 ) - isym = 9 180 deg rotation - cart. axis [1,0,1] + isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) - cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3653922 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653922 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3653991 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653991 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) - isym = 10 180 deg rotation - cart. axis [-1,0,1] + isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) - cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3653922 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653922 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3653991 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653991 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) - isym = 11 90 deg rotation - cart. axis [0,1,0] + isym = 11 90 deg rotation - cart. axis [0,1,0] - cryst. s(11) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) - cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3653922 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653922 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3653991 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653991 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) - isym = 12 90 deg rotation - cart. axis [0,-1,0] + isym = 12 90 deg rotation - cart. axis [0,-1,0] - cryst. s(12) = ( 0 0 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) - cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3653922 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653922 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3653991 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653991 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) - isym = 13 180 deg rotation - cart. axis [0,1,1] + isym = 13 180 deg rotation - cart. axis [0,1,1] - cryst. s(13) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) - cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3653922 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653922 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653922 ) + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3653991 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653991 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653991 ) - isym = 14 180 deg rotation - cart. axis [0,1,-1] + isym = 14 180 deg rotation - cart. axis [0,1,-1] - cryst. s(14) = ( 0 -1 0 ) f =( -0.2500000 ) - ( -1 0 0 ) ( -0.2500000 ) + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) - cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3653922 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653922 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653922 ) + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3653991 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653991 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653991 ) - isym = 15 90 deg rotation - cart. axis [-1,0,0] + isym = 15 90 deg rotation - cart. axis [-1,0,0] - cryst. s(15) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) - cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3653922 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653922 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653922 ) + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3653991 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653991 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653991 ) - isym = 16 90 deg rotation - cart. axis [1,0,0] + isym = 16 90 deg rotation - cart. axis [1,0,0] - cryst. s(16) = ( 0 1 0 ) f =( -0.2500000 ) - ( 0 1 -1 ) ( -0.2500000 ) + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) - cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3653922 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653922 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653922 ) + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3653991 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653991 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653991 ) - isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(17) = ( 0 1 0 ) - ( 0 0 1 ) + cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) + ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 18 120 deg rotation - cart. axis [-1,1,1] + isym = 18 120 deg rotation - cart. axis [-1,1,1] - cryst. s(18) = ( 0 -1 0 ) - ( 1 -1 0 ) + cryst. s(18) = ( 1 -1 0 ) ( 0 -1 1 ) + ( 0 -1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 19 120 deg rotation - cart. axis [1,1,-1] + isym = 19 120 deg rotation - cart. axis [1,1,-1] - cryst. s(19) = ( 1 0 -1 ) - ( 0 0 -1 ) - ( 0 1 -1 ) + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 20 120 deg rotation - cart. axis [1,-1,1] + isym = 20 120 deg rotation - cart. axis [1,-1,1] - cryst. s(20) = ( -1 0 1 ) - ( -1 1 0 ) - ( -1 0 0 ) + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 21 120 deg rotation - cart. axis [1,1,1] + isym = 21 120 deg rotation - cart. axis [1,1,1] - cryst. s(21) = ( 0 0 1 ) + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) ( 1 0 0 ) - ( 0 1 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 22 120 deg rotation - cart. axis [-1,1,-1] + isym = 22 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(22) = ( 0 0 -1 ) - ( 0 1 -1 ) - ( 1 0 -1 ) + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 23 120 deg rotation - cart. axis [1,-1,-1] + isym = 23 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(23) = ( -1 1 0 ) - ( -1 0 0 ) - ( -1 0 1 ) + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 24 120 deg rotation - cart. axis [-1,-1,1] + isym = 24 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(24) = ( 1 -1 0 ) + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) ( 0 -1 1 ) - ( 0 -1 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 25 inversion + isym = 25 inversion cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) - cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3653922 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653922 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653922 ) + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3653991 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653991 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653991 ) - isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] - cryst. s(26) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) - cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3653922 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653922 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653922 ) + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3653991 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653991 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653991 ) - isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) - cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3653922 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653922 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653922 ) + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3653991 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653991 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653991 ) - isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] - cryst. s(28) = ( 0 -1 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) - cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3653922 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653922 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653922 ) + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3653991 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653991 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653991 ) - isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] - cryst. s(29) = ( -1 0 0 ) - ( -1 1 0 ) - ( -1 0 1 ) + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] - cryst. s(30) = ( 1 0 0 ) + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) ( 0 0 1 ) - ( 0 1 0 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] - cryst. s(31) = ( 0 -1 1 ) + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) ( 1 -1 0 ) - ( 0 -1 0 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] - cryst. s(32) = ( 0 1 -1 ) - ( 0 0 -1 ) - ( 1 0 -1 ) + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 1 -1 0 ) ( 0 -1 0 ) @@ -1897,7 +1941,7 @@ End final coordinates ( -1.0000000 0.0000000 0.0000000 ) - isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) @@ -1908,66 +1952,66 @@ End final coordinates ( 1.0000000 0.0000000 0.0000000 ) - isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] - cryst. s(35) = ( -1 1 0 ) - ( -1 0 1 ) - ( -1 0 0 ) + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] - cryst. s(36) = ( 0 0 -1 ) - ( 1 0 -1 ) - ( 0 1 -1 ) + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] - cryst. s(37) = ( 1 0 -1 ) - ( 0 1 -1 ) - ( 0 0 -1 ) + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] - cryst. s(38) = ( 0 1 0 ) - ( 1 0 0 ) + cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) + ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] - cryst. s(39) = ( -1 0 1 ) - ( -1 0 0 ) - ( -1 1 0 ) + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] - cryst. s(40) = ( 0 -1 0 ) - ( 0 -1 1 ) + cryst. s(40) = ( 0 -1 1 ) ( 1 -1 0 ) + ( 0 -1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) @@ -1976,109 +2020,109 @@ End final coordinates isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(41) = ( 0 -1 0 ) f =( -0.2500000 ) - ( 0 0 -1 ) ( -0.2500000 ) + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) - cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3653922 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653922 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3653991 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653991 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) - isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] - cryst. s(42) = ( 0 1 0 ) f =( -0.2500000 ) - ( -1 1 0 ) ( -0.2500000 ) + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) - cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3653922 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653922 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3653991 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653991 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) - isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] - cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) - cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3653922 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653922 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3653991 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653991 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) - isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] - cryst. s(44) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) - cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3653922 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653922 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3653991 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653991 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) - isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] - cryst. s(45) = ( 0 0 -1 ) f =( -0.2500000 ) + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) - cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3653922 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653922 ) + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3653991 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653991 ) - isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(46) = ( 0 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) - cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3653922 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653922 ) + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3653991 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653991 ) - isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(47) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) - cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3653922 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653922 ) + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3653991 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653991 ) - isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 ) + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) - cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3653922 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653922 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653922 ) + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3653991 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653991 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653991 ) Cartesian axes site n. atom positions (alat units) - 1 Si tau( 1) = ( 0.0000000 0.0000000 -0.0000000 ) - 2 Si tau( 2) = ( 0.3653922 0.3653922 0.3653922 ) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.3653991 0.3653991 0.3653991 ) Crystallographic axes site n. atom positions (cryst. coord.) - 1 Si tau( 1) = ( 0.0000000 -0.0000000 -0.0000000 ) + 1 Si tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 3 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3420981 -0.3420981 -0.3420981), wk = 1.0000000 - k( 3) = ( 0.0000000 0.0000000 -0.6841963), wk = 0.7500000 + k( 2) = ( -0.3420917 -0.3420917 0.3420917), wk = 1.0000000 + k( 3) = ( -0.6841835 0.0000000 0.0000000), wk = 0.7500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 @@ -2087,183 +2131,212 @@ End final coordinates Dense grid: 18763 G-vectors FFT dimensions: ( 40, 40, 40) - Smooth grid: 6615 G-vectors FFT dimensions: ( 27, 27, 27) + Smooth grid: 6615 G-vectors FFT dimensions: ( 32, 32, 32) - Estimated max dynamical RAM per process > 12.89MB + Dynamical RAM for wfc: 0.05 MB - Initial potential from superposition of free atoms + Dynamical RAM for wfc (w. buffer): 0.20 MB - starting charge 7.99888, renormalised to 8.00000 - Starting wfc are 8 randomized atomic wfcs + Dynamical RAM for str. fact: 0.29 MB + + Dynamical RAM for local pot: 0.13 MB + + Dynamical RAM for nlocal pot: 0.45 MB + + Dynamical RAM for qrad: 2.49 MB + + Dynamical RAM for rho,v,vnew: 2.32 MB + + Dynamical RAM for rhoin: 0.77 MB + + Dynamical RAM for rho*nmix: 4.58 MB + + Dynamical RAM for G-vectors: 1.12 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.10 MB + + Dynamical RAM for hpsi: 0.10 MB + + Dynamical RAM for spsi: 0.10 MB + + Dynamical RAM for wfcinit/wfcrot: 0.20 MB + + Dynamical RAM for addusdens: 53.82 MB + + Dynamical RAM for addusforce: 54.55 MB - Writing output data file aiida.save + Dynamical RAM for addusstress: 57.55 MB - total cpu time spent up to now is 23.0 secs + Estimated static dynamical RAM per process > 15.38 MB - per-process dynamical memory: 23.8 Mb + Estimated max dynamical RAM per process > 72.92 MB + + Initial potential from superposition of free atoms + + starting charge 7.99888, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 16.3 secs Self-consistent Calculation - iteration # 1 ecut= 30.00 Ry beta=0.70 + iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 6.7 + ethr = 1.00E-06, avg # of iterations = 10.3 - total cpu time spent up to now is 23.3 secs + total cpu time spent up to now is 16.5 secs - total energy = -22.65664032 Ry - Harris-Foulkes estimate = -22.67913596 Ry - estimated scf accuracy < 0.09533068 Ry + total energy = -22.65664816 Ry + estimated scf accuracy < 0.09533922 Ry - iteration # 2 ecut= 30.00 Ry beta=0.70 + iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 1.0 - total cpu time spent up to now is 23.5 secs + total cpu time spent up to now is 16.7 secs - total energy = -22.66005874 Ry - Harris-Foulkes estimate = -22.65997212 Ry - estimated scf accuracy < 0.00431604 Ry + total energy = -22.66008026 Ry + estimated scf accuracy < 0.00431055 Ry - iteration # 3 ecut= 30.00 Ry beta=0.70 + iteration # 3 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 5.40E-05, avg # of iterations = 1.0 + ethr = 5.39E-05, avg # of iterations = 1.0 - total cpu time spent up to now is 23.7 secs + total cpu time spent up to now is 16.9 secs - total energy = -22.66039364 Ry - Harris-Foulkes estimate = -22.66036397 Ry - estimated scf accuracy < 0.00004577 Ry + total energy = -22.66041138 Ry + estimated scf accuracy < 0.00004624 Ry - iteration # 4 ecut= 30.00 Ry beta=0.70 + iteration # 4 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 5.72E-07, avg # of iterations = 3.7 + ethr = 5.78E-07, avg # of iterations = 4.7 - total cpu time spent up to now is 24.0 secs + total cpu time spent up to now is 17.1 secs - total energy = -22.66051127 Ry - Harris-Foulkes estimate = -22.66051715 Ry - estimated scf accuracy < 0.00001402 Ry + total energy = -22.66052756 Ry + estimated scf accuracy < 0.00001268 Ry - iteration # 5 ecut= 30.00 Ry beta=0.70 + iteration # 5 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.75E-07, avg # of iterations = 2.0 + ethr = 1.58E-07, avg # of iterations = 2.0 - total cpu time spent up to now is 24.2 secs + total cpu time spent up to now is 17.2 secs - total energy = -22.66051272 Ry - Harris-Foulkes estimate = -22.66051315 Ry - estimated scf accuracy < 0.00000105 Ry + total energy = -22.66052905 Ry + estimated scf accuracy < 0.00000053 Ry - iteration # 6 ecut= 30.00 Ry beta=0.70 + iteration # 6 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.31E-08, avg # of iterations = 2.7 + ethr = 6.59E-09, avg # of iterations = 3.3 - total cpu time spent up to now is 24.4 secs + total cpu time spent up to now is 17.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev): - -5.8539 5.5029 5.5029 5.5029 + -5.8543 5.5022 5.5022 5.5022 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.3421-0.3421-0.3421 ( 832 PWs) bands (ev): + k =-0.3421-0.3421 0.3421 ( 832 PWs) bands (ev): - -3.7461 -1.0878 4.3634 4.3634 + -3.7465 -1.0882 4.3627 4.3627 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.0000 0.0000-0.6842 ( 806 PWs) bands (ev): + k =-0.6842 0.0000 0.0000 ( 806 PWs) bands (ev): - -2.0405 -2.0405 2.8452 2.8452 + -2.0410 -2.0410 2.8446 2.8446 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - highest occupied level (ev): 5.5029 + highest occupied level (ev): 5.5022 -! total energy = -22.66051286 Ry - Harris-Foulkes estimate = -22.66051286 Ry - estimated scf accuracy < 4.5E-09 Ry +! total energy = -22.66052921 Ry + estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: - - one-electron contribution = 4.51400040 Ry - hartree contribution = 1.35398803 Ry - xc contribution = -12.27384874 Ry - ewald contribution = -16.25465255 Ry + one-electron contribution = 4.51357238 Ry + hartree contribution = 1.35405281 Ry + xc contribution = -12.27380641 Ry + ewald contribution = -16.25434799 Ry convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): - atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 The non-local contrib. to forces - atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces - atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure - total stress (Ry/bohr**3) (kbar) P= 0.68 - 0.00000462 -0.00000000 0.00000000 0.68 -0.00 0.00 - -0.00000000 0.00000462 -0.00000000 -0.00 0.68 -0.00 - -0.00000000 -0.00000000 0.00000462 -0.00 -0.00 0.68 + total stress (Ry/bohr**3) (kbar) P= 0.63 + 0.00000428 0.00000000 0.00000000 0.63 0.00 0.00 + 0.00000000 0.00000428 0.00000000 0.00 0.63 0.00 + 0.00000000 0.00000000 0.00000428 0.00 0.00 0.63 - kinetic stress (kbar) 2060.23 0.00 -0.00 - 0.00 2060.23 -0.00 - -0.00 -0.00 2060.23 + kinetic stress (kbar) 2060.08 0.00 -0.00 + 0.00 2060.08 -0.00 + -0.00 -0.00 2060.08 - local stress (kbar) -82.92 -0.00 -0.00 - -0.00 -82.92 0.00 - -0.00 0.00 -82.92 + local stress (kbar) -82.96 0.00 0.00 + 0.00 -82.96 0.00 + 0.00 0.00 -82.96 - nonloc. stress (kbar) 1373.23 -0.00 -0.00 - -0.00 1373.23 -0.00 - -0.00 -0.00 1373.23 + nonloc. stress (kbar) 1373.13 -0.00 -0.00 + -0.00 1373.13 -0.00 + -0.00 -0.00 1373.13 - hartree stress (kbar) 222.68 0.00 0.00 - 0.00 222.68 -0.00 - 0.00 -0.00 222.68 + hartree stress (kbar) 222.67 0.00 -0.00 + 0.00 222.67 -0.00 + -0.00 -0.00 222.67 - exc-cor stress (kbar) 2669.98 0.00 0.00 - 0.00 2669.98 -0.00 - 0.00 -0.00 2669.98 + exc-cor stress (kbar) 2669.84 -0.00 -0.00 + -0.00 2669.84 -0.00 + -0.00 -0.00 2669.84 - corecor stress (kbar) -3569.30 -0.00 -0.00 - -0.00 -3569.30 -0.00 - -0.00 0.00 -3569.30 + corecor stress (kbar) -3569.10 0.00 0.00 + 0.00 -3569.10 0.00 + 0.00 0.00 -3569.10 - ewald stress (kbar) -2673.22 0.00 0.00 - 0.00 -2673.22 0.00 - 0.00 0.00 -2673.22 + ewald stress (kbar) -2673.02 -0.00 -0.00 + -0.00 -2673.02 -0.00 + -0.00 -0.00 -2673.02 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - london stress (kbar) 0.00 0.00 0.00 + DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 @@ -2281,67 +2354,73 @@ End final coordinates - Writing output data file aiida.save + Writing output data file ./out/aiida.save/ - init_run : 2.81s CPU 2.84s WALL ( 2 calls) - electrons : 4.66s CPU 5.88s WALL ( 5 calls) - update_pot : 3.59s CPU 3.59s WALL ( 3 calls) - forces : 3.72s CPU 3.86s WALL ( 5 calls) - stress : 8.02s CPU 8.42s WALL ( 5 calls) + init_run : 1.83s CPU 2.00s WALL ( 2 calls) + electrons : 4.34s CPU 5.17s WALL ( 5 calls) + update_pot : 2.15s CPU 2.33s WALL ( 3 calls) + forces : 2.39s CPU 2.63s WALL ( 5 calls) + stress : 6.18s CPU 6.85s WALL ( 5 calls) Called by init_run: - wfcinit : 0.04s CPU 0.04s WALL ( 2 calls) + wfcinit : 0.02s CPU 0.02s WALL ( 2 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 6 calls) - wfcinit:wfcr : 0.03s CPU 0.03s WALL ( 6 calls) - potinit : 0.34s CPU 0.34s WALL ( 2 calls) + wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 6 calls) + potinit : 0.40s CPU 0.43s WALL ( 2 calls) + hinit0 : 1.32s CPU 1.43s WALL ( 2 calls) Called by electrons: - c_bands : 0.78s CPU 0.82s WALL ( 29 calls) - sum_band : 1.76s CPU 2.36s WALL ( 29 calls) - v_of_rho : 1.02s CPU 1.07s WALL ( 34 calls) - v_h : 0.04s CPU 0.04s WALL ( 34 calls) - v_xc : 1.30s CPU 1.35s WALL ( 44 calls) - newd : 1.32s CPU 1.94s WALL ( 34 calls) - mix_rho : 0.06s CPU 0.07s WALL ( 29 calls) + c_bands : 0.69s CPU 0.76s WALL ( 32 calls) + sum_band : 1.38s CPU 1.74s WALL ( 32 calls) + v_of_rho : 0.90s CPU 1.01s WALL ( 37 calls) + v_h : 0.05s CPU 0.05s WALL ( 37 calls) + v_xc : 1.07s CPU 1.20s WALL ( 47 calls) + newd : 1.54s CPU 1.87s WALL ( 37 calls) + mix_rho : 0.08s CPU 0.09s WALL ( 32 calls) Called by c_bands: - init_us_2 : 0.09s CPU 0.08s WALL ( 210 calls) - cegterg : 0.67s CPU 0.71s WALL ( 87 calls) + init_us_2 : 0.05s CPU 0.06s WALL ( 228 calls) + cegterg : 0.59s CPU 0.65s WALL ( 96 calls) Called by sum_band: - sum_band:bec : 0.00s CPU 0.00s WALL ( 87 calls) - addusdens : 1.25s CPU 1.84s WALL ( 29 calls) + sum_band:wei : 0.00s CPU 0.00s WALL ( 32 calls) + sum_band:loo : 0.09s CPU 0.10s WALL ( 32 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 96 calls) + sum_band:ini : 0.02s CPU 0.02s WALL ( 96 calls) + sum_band:cal : 0.02s CPU 0.02s WALL ( 96 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 96 calls) + addusdens : 1.17s CPU 1.50s WALL ( 32 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 32 calls) + addusd:dgemm : 0.39s CPU 0.60s WALL ( 32 calls) + addusd:qvan2 : 0.58s CPU 0.64s WALL ( 32 calls) Called by *egterg: - h_psi : 0.62s CPU 0.65s WALL ( 298 calls) - s_psi : 0.04s CPU 0.04s WALL ( 298 calls) - g_psi : 0.00s CPU 0.00s WALL ( 205 calls) - cdiaghg : 0.01s CPU 0.01s WALL ( 283 calls) - cegterg:over : 0.02s CPU 0.02s WALL ( 205 calls) - cegterg:upda : 0.00s CPU 0.01s WALL ( 205 calls) - cegterg:last : 0.00s CPU 0.01s WALL ( 102 calls) + cdiaghg : 0.01s CPU 0.01s WALL ( 357 calls) + cegterg:over : 0.02s CPU 0.02s WALL ( 270 calls) + cegterg:upda : 0.01s CPU 0.01s WALL ( 270 calls) + cegterg:last : 0.02s CPU 0.03s WALL ( 239 calls) + h_psi : 0.46s CPU 0.51s WALL ( 372 calls) + s_psi : 0.06s CPU 0.07s WALL ( 372 calls) + g_psi : 0.00s CPU 0.00s WALL ( 270 calls) Called by h_psi: - h_psi:pot : 0.62s CPU 0.65s WALL ( 298 calls) - h_psi:calbec : 0.05s CPU 0.05s WALL ( 298 calls) - vloc_psi : 0.54s CPU 0.56s WALL ( 298 calls) - add_vuspsi : 0.03s CPU 0.04s WALL ( 298 calls) + h_psi:calbec : 0.06s CPU 0.07s WALL ( 372 calls) + vloc_psi : 0.33s CPU 0.37s WALL ( 372 calls) + add_vuspsi : 0.06s CPU 0.07s WALL ( 372 calls) General routines - calbec : 0.10s CPU 0.08s WALL ( 460 calls) - fft : 0.56s CPU 0.67s WALL ( 652 calls) - ffts : 0.04s CPU 0.02s WALL ( 63 calls) - fftw : 0.55s CPU 0.59s WALL ( 2538 calls) - interpolate : 0.10s CPU 0.10s WALL ( 63 calls) - davcio : 0.00s CPU 0.00s WALL ( 6 calls) + calbec : 0.10s CPU 0.10s WALL ( 543 calls) + fft : 0.58s CPU 0.65s WALL ( 599 calls) + ffts : 0.01s CPU 0.01s WALL ( 69 calls) + fftw : 0.30s CPU 0.33s WALL ( 2942 calls) + interpolate : 0.04s CPU 0.05s WALL ( 37 calls) Parallel routines - fft_scatter : 0.09s CPU 0.08s WALL ( 3253 calls) - PWSCF : 23.26s CPU 25.16s WALL + PWSCF : 17.29s CPU 19.45s WALL - This run was terminated on: 9:26:53 31May2019 + This run was terminated on: 13:15:40 10Feb2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/data-file-schema.xml b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/data-file-schema.xml new file mode 100644 index 000000000..873a66ed4 --- /dev/null +++ b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/data-file-schema.xml @@ -0,0 +1,967 @@ + + + + + QEXSD_20.04.20 + XML file generated by PWSCF + This run was terminated on: 13:15:40 10 Feb 2023 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + vc-relax + from_scratch + aiida + ./pseudo/ + ./out/ + false + false + true + low + 10000000 + 50 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + + 2.808500000000000e1 + Si.pbe-n-rrkjus_psl.1.0.0.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 2.565303191880715e0 2.565303191880715e0 2.565303191880715e0 + + + 0.000000000000000e0 5.130606383383484e0 5.130606383383484e0 + 5.130606383383484e0 0.000000000000000e0 5.130606383383484e0 + 5.130606383383484e0 5.130606383383484e0 0.000000000000000e0 + + + + PBE + + + false + false + false + + + 0.000000000000000e0 + fixed + + + false + 1.500000000000000e1 + 1.200000000000000e2 + + + davidson 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-6.841834683535744e-1 + + + + PBE + + + false + false + false + 0.000000000000000e0 + 0.000000000000000e0 + false + + + -1.133026460592924e1 + 2.851423670622242e-1 + 6.770264074546642e-1 + -3.325695169813802e0 + -6.136903206434078e0 + -8.127173997393939e0 + + + false + false + false + 4 + 8.000000000000000e0 + 8 + true + 2.022007772128864e-1 + 2.022007772128864e-1 + + Monkhorst-Pack + + 3 + fixed + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 869 + + -2.151399941480795e-1 2.022007690846466e-1 2.022007712445538e-1 2.022007772128864e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + -3.420917341767872e-1 -3.420917341767872e-1 3.420917341767872e-1 + 832 + + -1.376827753209855e-1 -3.999206526602472e-2 1.603274475957615e-1 1.603274480027531e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + -6.841834683535745e-1 0.000000000000000e0 0.000000000000000e0 + 806 + + -7.500706515901077e-2 -7.500706472365497e-2 1.045382190483891e-1 1.045382191039005e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + + -5.526790043470358e-28 -1.842263347823451e-28 9.211316739117263e-28 + 5.526790043470358e-28 1.842263347823451e-28 -9.211316739117263e-28 + + + 2.141412173678063e-6 2.117582368135751e-22 6.352747104407253e-22 + 2.117582368135751e-22 2.141412173678063e-6 6.352747104407253e-22 + 6.352747104407253e-22 2.117582368135751e-22 2.141412173678063e-6 + + + 0 + + + 1.729108000000000e1 + 1.944953703880310e1 + + + 4.336214000000004e0 + 5.169711112976074e0 + + + + diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/data-file.xml deleted file mode 100644 index a1c1ee58a..000000000 --- a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_final_scf/data-file.xml +++ /dev/null @@ -1,398 +0,0 @@ - - - - - - -
- - -
- - -T - - -T - - -F - - -F - - -F - - -F - - - - -None - - -free - - - 7.255773225898359E+000 - - - 7.255773225898359E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - - - - - 5.302406092134177E+000 5.302406092134177E+000 -8.673617379884035E-019 - - - 5.302406092134177E+000 -4.040977760229933E-017 5.302406092134177E+000 - - --4.443939022548928E-017 5.302406092134177E+000 5.302406092134177E+000 - - - - - - 6.841962969096137E-001 6.841962969096137E-001 -6.841962969096137E-001 - - - 6.841962969096137E-001 -6.841962969096137E-001 6.841962969096137E-001 - - --6.841962969096137E-001 6.841962969096137E-001 6.841962969096137E-001 - - - - - - 2 - - - 1 - - - - -Si - - - 2.808550000000000E+001 - - -Si.pbe-n-rrkjus_psl.1.0.0.UPF - - - -./pseudo/ - - - - - - - - 1 - - - 1 - - -T - - -F - - -T - - -F - - - 2 - - - - - - 1 0 0 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - -F - - -F - - - 1 - - - 5.000000000000000E-001 - - - 1.000000000000000E-001 - - - 0.000000000000000E+000 - - -F - - - 5.000000000000000E-001 - - -F - - -F - - - 4.499999880790710E-001 - - - 5.500000119209290E-001 - - - 0.000000000000000E+000 - - - - - - 1.500000000000000E+001 - - - 1.200000000000000E+002 - - - 869 - - -F - - - - 18763 - - - - 6615 - - - - - -F - - -F - - -F - - -F - - - - - 0 - - - 1 - - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - -F - - - - -PBE - - -F - - -F - - - - - 4 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - -pbc - - - - -F - - -F - - -F - - - - - 3 - - - - - - - - - 0.000000000000000E+000 - - - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - - - - - - 3 - - - 1 - - -F - - - 8 - - - 4 - - - 8.000000000000000E+000 - - - - - 2.022273445778091E-001 - - - - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 2.500000000000000E-001 - - - - - - - - 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001 - - - 1.000000000000000E+000 - - - - - - - - 0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001 - - - 7.500000000000000E-001 - - - - - - - - - 869 - - - - 869 - - - - - 832 - - - - - 806 - - - - diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/aiida.out b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/aiida.out index 9f47d2bbc..72fec7d26 100644 --- a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/aiida.out +++ b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/aiida.out @@ -1,14 +1,18 @@ - Program PWSCF v.6.1 (svn rev. 13369) starts on 31May2019 at 9:26:28 + Program PWSCF v.6.6 starts on 10Feb2023 at 13:17:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Fft bands division: nmany = 1 Reading input from aiida.in Current dimensions of program PWSCF are: @@ -19,6 +23,8 @@ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead G-vector sticks info -------------------- @@ -39,48 +45,49 @@ convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) - nstep = 3 + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + nstep = 1 celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.707107 0.707107 0.000000 ) - a(2) = ( 0.707107 0.000000 0.707107 ) - a(3) = ( 0.000000 0.707107 0.707107 ) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.707107 0.707107 -0.707107 ) - b(2) = ( 0.707107 -0.707107 0.707107 ) - b(3) = ( -0.707107 0.707107 0.707107 ) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) PseudoPot. # 1 for Si read from file: ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) + Si 4.00 28.08500 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) s frac. trans. - isym = 1 identity + isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) @@ -91,18 +98,18 @@ ( 0.0000000 0.0000000 1.0000000 ) - isym = 2 180 deg rotation - cart. axis [0,0,1] + isym = 2 180 deg rotation - cart. axis [0,0,1] - cryst. s( 2) = ( -1 0 0 ) - ( -1 0 1 ) - ( -1 1 0 ) + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 3 180 deg rotation - cart. axis [0,1,0] + isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 0 -1 1 ) ( 0 -1 0 ) @@ -113,62 +120,62 @@ ( 0.0000000 0.0000000 -1.0000000 ) - isym = 4 180 deg rotation - cart. axis [1,0,0] + isym = 4 180 deg rotation - cart. axis [1,0,0] - cryst. s( 4) = ( 0 1 -1 ) - ( 1 0 -1 ) - ( 0 0 -1 ) + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 5 180 deg rotation - cart. axis [1,1,0] + isym = 5 180 deg rotation - cart. axis [1,1,0] - cryst. s( 5) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 6 180 deg rotation - cart. axis [1,-1,0] + isym = 6 180 deg rotation - cart. axis [1,-1,0] - cryst. s( 6) = ( -1 0 0 ) f =( -0.2500000 ) + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 7 90 deg rotation - cart. axis [0,0,-1] + isym = 7 90 deg rotation - cart. axis [0,0,-1] - cryst. s( 7) = ( 0 1 -1 ) f =( -0.2500000 ) + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 8 90 deg rotation - cart. axis [0,0,1] + isym = 8 90 deg rotation - cart. axis [0,0,1] - cryst. s( 8) = ( 0 -1 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 9 180 deg rotation - cart. axis [1,0,1] + isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) @@ -179,7 +186,7 @@ ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 10 180 deg rotation - cart. axis [-1,0,1] + isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) @@ -190,161 +197,161 @@ ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 11 90 deg rotation - cart. axis [0,1,0] + isym = 11 90 deg rotation - cart. axis [0,1,0] - cryst. s(11) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 12 90 deg rotation - cart. axis [0,-1,0] + isym = 12 90 deg rotation - cart. axis [0,-1,0] - cryst. s(12) = ( 0 0 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 13 180 deg rotation - cart. axis [0,1,1] + isym = 13 180 deg rotation - cart. axis [0,1,1] - cryst. s(13) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 14 180 deg rotation - cart. axis [0,1,-1] + isym = 14 180 deg rotation - cart. axis [0,1,-1] - cryst. s(14) = ( 0 -1 0 ) f =( -0.2500000 ) - ( -1 0 0 ) ( -0.2500000 ) + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 15 90 deg rotation - cart. axis [-1,0,0] + isym = 15 90 deg rotation - cart. axis [-1,0,0] - cryst. s(15) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 16 90 deg rotation - cart. axis [1,0,0] + isym = 16 90 deg rotation - cart. axis [1,0,0] - cryst. s(16) = ( 0 1 0 ) f =( -0.2500000 ) - ( 0 1 -1 ) ( -0.2500000 ) + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(17) = ( 0 1 0 ) - ( 0 0 1 ) + cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) + ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 18 120 deg rotation - cart. axis [-1,1,1] + isym = 18 120 deg rotation - cart. axis [-1,1,1] - cryst. s(18) = ( 0 -1 0 ) - ( 1 -1 0 ) + cryst. s(18) = ( 1 -1 0 ) ( 0 -1 1 ) + ( 0 -1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 19 120 deg rotation - cart. axis [1,1,-1] + isym = 19 120 deg rotation - cart. axis [1,1,-1] - cryst. s(19) = ( 1 0 -1 ) - ( 0 0 -1 ) - ( 0 1 -1 ) + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 20 120 deg rotation - cart. axis [1,-1,1] + isym = 20 120 deg rotation - cart. axis [1,-1,1] - cryst. s(20) = ( -1 0 1 ) - ( -1 1 0 ) - ( -1 0 0 ) + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 21 120 deg rotation - cart. axis [1,1,1] + isym = 21 120 deg rotation - cart. axis [1,1,1] - cryst. s(21) = ( 0 0 1 ) + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) ( 1 0 0 ) - ( 0 1 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 22 120 deg rotation - cart. axis [-1,1,-1] + isym = 22 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(22) = ( 0 0 -1 ) - ( 0 1 -1 ) - ( 1 0 -1 ) + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 23 120 deg rotation - cart. axis [1,-1,-1] + isym = 23 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(23) = ( -1 1 0 ) - ( -1 0 0 ) - ( -1 0 1 ) + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 24 120 deg rotation - cart. axis [-1,-1,1] + isym = 24 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(24) = ( 1 -1 0 ) + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) ( 0 -1 1 ) - ( 0 -1 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 25 inversion + isym = 25 inversion cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) @@ -355,18 +362,18 @@ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] - cryst. s(26) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) @@ -377,62 +384,62 @@ ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] - cryst. s(28) = ( 0 -1 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] - cryst. s(29) = ( -1 0 0 ) - ( -1 1 0 ) - ( -1 0 1 ) + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] - cryst. s(30) = ( 1 0 0 ) + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) ( 0 0 1 ) - ( 0 1 0 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] - cryst. s(31) = ( 0 -1 1 ) + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) ( 1 -1 0 ) - ( 0 -1 0 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] - cryst. s(32) = ( 0 1 -1 ) - ( 0 0 -1 ) - ( 1 0 -1 ) + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 1 -1 0 ) ( 0 -1 0 ) @@ -443,7 +450,7 @@ ( -1.0000000 0.0000000 0.0000000 ) - isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) @@ -454,66 +461,66 @@ ( 1.0000000 0.0000000 0.0000000 ) - isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] - cryst. s(35) = ( -1 1 0 ) - ( -1 0 1 ) - ( -1 0 0 ) + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] - cryst. s(36) = ( 0 0 -1 ) - ( 1 0 -1 ) - ( 0 1 -1 ) + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] - cryst. s(37) = ( 1 0 -1 ) - ( 0 1 -1 ) - ( 0 0 -1 ) + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] - cryst. s(38) = ( 0 1 0 ) - ( 1 0 0 ) + cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) + ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] - cryst. s(39) = ( -1 0 1 ) - ( -1 0 0 ) - ( -1 1 0 ) + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] - cryst. s(40) = ( 0 -1 0 ) - ( 0 -1 1 ) + cryst. s(40) = ( 0 -1 1 ) ( 1 -1 0 ) + ( 0 -1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) @@ -522,86 +529,86 @@ isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(41) = ( 0 -1 0 ) f =( -0.2500000 ) - ( 0 0 -1 ) ( -0.2500000 ) + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] - cryst. s(42) = ( 0 1 0 ) f =( -0.2500000 ) - ( -1 1 0 ) ( -0.2500000 ) + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] - cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] - cryst. s(44) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] - cryst. s(45) = ( 0 0 -1 ) f =( -0.2500000 ) + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(46) = ( 0 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(47) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 ) + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) @@ -623,8 +630,8 @@ number of k points= 3 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3535534 -0.3535534 -0.3535534), wk = 1.0000000 - k( 3) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.7500000 + k( 2) = ( -0.3535534 -0.3535534 0.3535534), wk = 1.0000000 + k( 3) = ( -0.7071068 0.0000000 0.0000000), wk = 0.7500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 @@ -633,594 +640,212 @@ Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) - Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25) - - Estimated max dynamical RAM per process > 10.86MB - - Initial potential from superposition of free atoms - - starting charge 7.99888, renormalised to 8.00000 - Starting wfc are 8 randomized atomic wfcs - - total cpu time spent up to now is 2.1 secs - - per-process dynamical memory: 21.7 Mb - - Self-consistent Calculation - - iteration # 1 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.00E-02, avg # of iterations = 2.0 - - total cpu time spent up to now is 2.3 secs - - total energy = -22.64340821 Ry - Harris-Foulkes estimate = -22.67223092 Ry - estimated scf accuracy < 0.10529730 Ry - - iteration # 2 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.32E-03, avg # of iterations = 1.0 - - total cpu time spent up to now is 2.5 secs - - total energy = -22.64972429 Ry - Harris-Foulkes estimate = -22.65005091 Ry - estimated scf accuracy < 0.00535578 Ry - - iteration # 3 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 6.69E-05, avg # of iterations = 3.0 - - total cpu time spent up to now is 2.7 secs - - total energy = -22.65168183 Ry - Harris-Foulkes estimate = -22.65176063 Ry - estimated scf accuracy < 0.00032274 Ry - - iteration # 4 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 4.03E-06, avg # of iterations = 2.0 - - total cpu time spent up to now is 2.9 secs - - total energy = -22.65166000 Ry - Harris-Foulkes estimate = -22.65180752 Ry - estimated scf accuracy < 0.00030752 Ry - - iteration # 5 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 3.84E-06, avg # of iterations = 1.3 - - total cpu time spent up to now is 3.1 secs - - End of self-consistent calculation - - k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): - - -5.5131 6.5092 6.5092 6.5092 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k = 0.3536-0.3536-0.3536 ( 754 PWs) bands (ev): - - -3.1608 -0.5344 5.2793 5.2793 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k = 0.0000 0.0000-0.7071 ( 740 PWs) bands (ev): - - -1.3458 -1.3458 3.5882 3.5882 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - highest occupied level (ev): 6.5092 - -! total energy = -22.65168737 Ry - Harris-Foulkes estimate = -22.65168733 Ry - estimated scf accuracy < 0.00000054 Ry - - The total energy is the sum of the following terms: - - one-electron contribution = 5.27228525 Ry - hartree contribution = 1.26918029 Ry - xc contribution = -12.39420925 Ry - ewald contribution = -16.79894366 Ry - - convergence has been achieved in 5 iterations - - Forces acting on atoms (cartesian axes, Ry/au): - - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The non-local contrib. to forces - atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 - The ionic contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 - The local contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 - The core correction contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The Hubbard contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The SCF correction term to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - - Total force = 0.000000 Total SCF correction = 0.000000 - - - Computing stress (Cartesian axis) and pressure - - total stress (Ry/bohr**3) (kbar) P= 99.22 - 0.00067447 0.00000000 0.00000000 99.22 0.00 0.00 - 0.00000000 0.00067447 -0.00000000 0.00 99.22 -0.00 - 0.00000000 0.00000000 0.00067447 0.00 0.00 99.22 - - kinetic stress (kbar) 2370.77 0.00 -0.00 - 0.00 2370.77 0.00 - -0.00 -0.00 2370.77 - - local stress (kbar) 11.64 -0.00 0.00 - -0.00 11.64 0.00 - 0.00 0.00 11.64 - - nonloc. stress (kbar) 1550.35 -0.00 -0.00 - -0.00 1550.35 0.00 - -0.00 -0.00 1550.35 - - hartree stress (kbar) 230.41 0.00 0.00 - 0.00 230.41 0.00 - 0.00 0.00 230.41 - - exc-cor stress (kbar) 2932.34 -0.00 -0.00 - -0.00 2932.34 0.00 - -0.00 0.00 2932.34 - - corecor stress (kbar) -3946.63 -0.00 -0.00 - -0.00 -3946.63 -0.00 - -0.00 -0.00 -3946.63 - - ewald stress (kbar) -3049.67 0.00 0.00 - 0.00 -3049.67 0.00 - 0.00 0.00 -3049.67 - - hubbard stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - london stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - XDM stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - dft-nl stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - TS-vdW stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - - - BFGS Geometry Optimization - - number of scf cycles = 1 - number of bfgs steps = 0 - - enthalpy new = -22.6516873674 Ry - - new trust radius = 0.0554245591 bohr - new conv_thr = 0.0000010000 Ry - - new unit-cell volume = 284.00234 a.u.^3 ( 42.08480 Ang^3 ) - density = 2.21634 g/cm^3 - -CELL_PARAMETERS (angstrom) - 2.760779815 2.760779815 -0.000000000 - 2.760779815 -0.000000000 2.760779815 - -0.000000000 2.760779815 2.760779815 - -ATOMIC_POSITIONS (angstrom) -Si 0.000000000 0.000000000 0.000000000 -Si 1.380389908 1.380389908 1.380389908 - - - - Writing output data file aiida.save - NEW-OLD atomic charge density approx. for the potential - extrapolated charge 8.39136, renormalised to 8.00000 - - total cpu time spent up to now is 7.0 secs - - per-process dynamical memory: 20.3 Mb - - Self-consistent Calculation - - iteration # 1 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 4.0 - - total cpu time spent up to now is 7.2 secs - - total energy = -22.65664029 Ry - Harris-Foulkes estimate = -22.85991277 Ry - estimated scf accuracy < 0.00064837 Ry - - iteration # 2 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 8.10E-06, avg # of iterations = 3.7 - - total cpu time spent up to now is 7.4 secs - - total energy = -22.65841721 Ry - Harris-Foulkes estimate = -22.65860019 Ry - estimated scf accuracy < 0.00070882 Ry - - iteration # 3 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 8.10E-06, avg # of iterations = 1.0 - - total cpu time spent up to now is 7.6 secs - - total energy = -22.65832281 Ry - Harris-Foulkes estimate = -22.65842746 Ry - estimated scf accuracy < 0.00023771 Ry - - iteration # 4 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 2.97E-06, avg # of iterations = 2.0 - - total cpu time spent up to now is 7.8 secs - - total energy = -22.65834691 Ry - Harris-Foulkes estimate = -22.65835022 Ry - estimated scf accuracy < 0.00000694 Ry - - iteration # 5 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 8.68E-08, avg # of iterations = 2.0 - - total cpu time spent up to now is 8.0 secs - - End of self-consistent calculation - - k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): - - -5.6927 5.9835 5.9835 5.9835 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k = 0.3477-0.3477-0.3477 ( 754 PWs) bands (ev): - - -3.4678 -0.8207 4.7998 4.7998 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k = 0.0000 0.0000-0.6954 ( 740 PWs) bands (ev): - - -1.7082 -1.7082 3.1990 3.1990 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - highest occupied level (ev): 5.9835 - -! total energy = -22.65834853 Ry - Harris-Foulkes estimate = -22.65834880 Ry - estimated scf accuracy < 0.00000059 Ry - - The total energy is the sum of the following terms: - - one-electron contribution = 4.88208327 Ry - hartree contribution = 1.31209087 Ry - xc contribution = -12.33214252 Ry - ewald contribution = -16.52038015 Ry - - convergence has been achieved in 5 iterations - - Forces acting on atoms (cartesian axes, Ry/au): - - atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 - The non-local contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The ionic contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 - The local contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The core correction contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 - The Hubbard contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The SCF correction term to forces - atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000 - - Total force = 0.000000 Total SCF correction = 0.000000 - - - Computing stress (Cartesian axis) and pressure - - total stress (Ry/bohr**3) (kbar) P= 44.38 - 0.00030172 -0.00000000 0.00000000 44.38 -0.00 0.00 - -0.00000000 0.00030172 0.00000000 -0.00 44.38 0.00 - 0.00000000 0.00000000 0.00030172 0.00 0.00 44.38 + Smooth grid: 5985 G-vectors FFT dimensions: ( 32, 32, 32) - kinetic stress (kbar) 2206.96 0.00 -0.00 - 0.00 2206.96 0.00 - -0.00 0.00 2206.96 + Dynamical RAM for wfc: 0.05 MB - local stress (kbar) -39.23 -0.00 -0.00 - -0.00 -39.23 -0.00 - -0.00 -0.00 -39.23 + Dynamical RAM for wfc (w. buffer): 0.18 MB - nonloc. stress (kbar) 1456.55 -0.00 -0.00 - -0.00 1456.55 -0.00 - -0.00 -0.00 1456.55 + Dynamical RAM for str. fact: 0.26 MB - hartree stress (kbar) 226.54 0.00 0.00 - 0.00 226.54 0.00 - 0.00 0.00 226.54 + Dynamical RAM for local pot: 0.00 MB - exc-cor stress (kbar) 2796.15 0.00 0.00 - 0.00 2796.15 0.00 - 0.00 0.00 2796.15 + Dynamical RAM for nlocal pot: 0.41 MB - corecor stress (kbar) -3750.22 -0.00 -0.00 - -0.00 -3750.22 -0.00 - -0.00 -0.00 -3750.22 - - ewald stress (kbar) -2852.36 0.00 0.00 - 0.00 -2852.36 0.00 - 0.00 0.00 -2852.36 - - hubbard stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 + Dynamical RAM for qrad: 2.49 MB - london stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 + Dynamical RAM for rho,v,vnew: 1.84 MB - XDM stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 + Dynamical RAM for rhoin: 0.61 MB - dft-nl stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 + Dynamical RAM for rho*nmix: 4.12 MB - TS-vdW stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 + Dynamical RAM for G-vectors: 1.01 MB + Dynamical RAM for h,s,v(r/c): 0.00 MB + Dynamical RAM for : 0.00 MB - number of scf cycles = 2 - number of bfgs steps = 1 + Dynamical RAM for psi: 0.09 MB - enthalpy old = -22.6516873674 Ry - enthalpy new = -22.6583485325 Ry + Dynamical RAM for hpsi: 0.09 MB - CASE: enthalpy_new < enthalpy_old + Dynamical RAM for spsi: 0.09 MB - new trust radius = 0.0481028179 bohr - new conv_thr = 0.0000000100 Ry + Dynamical RAM for wfcinit/wfcrot: 0.18 MB - new unit-cell volume = 296.33640 a.u.^3 ( 43.91252 Ang^3 ) - density = 2.12409 g/cm^3 + Dynamical RAM for addusdens: 48.45 MB -CELL_PARAMETERS (angstrom) - 2.800181187 2.800181187 0.000000000 - 2.800181187 -0.000000000 2.800181187 - -0.000000000 2.800181187 2.800181187 + Dynamical RAM for addusforce: 49.10 MB -ATOMIC_POSITIONS (angstrom) -Si 0.000000000 0.000000000 -0.000000000 -Si 1.400090594 1.400090594 1.400090594 + Dynamical RAM for addusstress: 51.80 MB + Estimated static dynamical RAM per process > 13.23 MB + Estimated max dynamical RAM per process > 65.02 MB - Writing output data file aiida.save - NEW-OLD atomic charge density approx. for the potential - extrapolated charge 8.33293, renormalised to 8.00000 + Initial potential from superposition of free atoms - total cpu time spent up to now is 12.3 secs + starting charge 7.99888, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs - per-process dynamical memory: 20.3 Mb + total cpu time spent up to now is 2.0 secs Self-consistent Calculation - iteration # 1 ecut= 30.00 Ry beta=0.70 + iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 3.7 - - total cpu time spent up to now is 12.5 secs - - total energy = -22.65909357 Ry - Harris-Foulkes estimate = -22.82591286 Ry - estimated scf accuracy < 0.00051314 Ry - - iteration # 2 ecut= 30.00 Ry beta=0.70 - Davidson diagonalization with overlap - ethr = 6.41E-06, avg # of iterations = 3.7 + ethr = 1.00E-02, avg # of iterations = 2.0 - total cpu time spent up to now is 12.7 secs + total cpu time spent up to now is 2.2 secs - total energy = -22.66041715 Ry - Harris-Foulkes estimate = -22.66055146 Ry - estimated scf accuracy < 0.00051383 Ry + total energy = -22.64518980 Ry + estimated scf accuracy < 0.09792018 Ry - iteration # 3 ecut= 30.00 Ry beta=0.70 + iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 6.41E-06, avg # of iterations = 1.0 + ethr = 1.22E-03, avg # of iterations = 1.0 - total cpu time spent up to now is 12.9 secs + total cpu time spent up to now is 2.4 secs - total energy = -22.66035185 Ry - Harris-Foulkes estimate = -22.66042492 Ry - estimated scf accuracy < 0.00016694 Ry + total energy = -22.64980763 Ry + estimated scf accuracy < 0.00617979 Ry - iteration # 4 ecut= 30.00 Ry beta=0.70 + iteration # 3 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 2.09E-06, avg # of iterations = 2.0 + ethr = 7.72E-05, avg # of iterations = 3.3 - total cpu time spent up to now is 13.1 secs + total cpu time spent up to now is 2.6 secs - total energy = -22.66036869 Ry - Harris-Foulkes estimate = -22.66037097 Ry - estimated scf accuracy < 0.00000480 Ry + total energy = -22.65163481 Ry + estimated scf accuracy < 0.00022785 Ry - iteration # 5 ecut= 30.00 Ry beta=0.70 + iteration # 4 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 6.00E-08, avg # of iterations = 2.0 + ethr = 2.85E-06, avg # of iterations = 2.7 - total cpu time spent up to now is 13.3 secs + total cpu time spent up to now is 2.8 secs - total energy = -22.66036983 Ry - Harris-Foulkes estimate = -22.66036993 Ry - estimated scf accuracy < 0.00000029 Ry + total energy = -22.65168637 Ry + estimated scf accuracy < 0.00012375 Ry - iteration # 6 ecut= 30.00 Ry beta=0.70 + iteration # 5 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 3.64E-09, avg # of iterations = 2.0 + ethr = 1.55E-06, avg # of iterations = 1.7 - total cpu time spent up to now is 13.5 secs + total cpu time spent up to now is 3.0 secs - total energy = -22.66036987 Ry - Harris-Foulkes estimate = -22.66036989 Ry - estimated scf accuracy < 0.00000003 Ry + total energy = -22.65170218 Ry + estimated scf accuracy < 0.00000126 Ry - iteration # 7 ecut= 30.00 Ry beta=0.70 + iteration # 6 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 3.26E-10, avg # of iterations = 2.3 + ethr = 1.58E-08, avg # of iterations = 7.3 - total cpu time spent up to now is 13.6 secs + total cpu time spent up to now is 3.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): - -5.8337 5.5631 5.5631 5.5631 + -5.5133 6.5084 6.5084 6.5084 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.3428-0.3428-0.3428 ( 754 PWs) bands (ev): + k =-0.3536-0.3536 0.3536 ( 754 PWs) bands (ev): - -3.7113 -1.0540 4.4177 4.4177 + -3.1613 -0.5345 5.2785 5.2785 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.0000 0.0000-0.6856 ( 740 PWs) bands (ev): + k =-0.7071 0.0000 0.0000 ( 740 PWs) bands (ev): - -1.9989 -1.9989 2.8892 2.8892 + -1.3463 -1.3463 3.5876 3.5876 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - highest occupied level (ev): 5.5631 + highest occupied level (ev): 6.5084 -! total energy = -22.66036988 Ry - Harris-Foulkes estimate = -22.66036988 Ry - estimated scf accuracy < 1.5E-10 Ry +! total energy = -22.65170508 Ry + estimated scf accuracy < 0.00000043 Ry The total energy is the sum of the following terms: + one-electron contribution = 5.27252568 Ry + hartree contribution = 1.26869366 Ry + xc contribution = -12.39398054 Ry + ewald contribution = -16.79894388 Ry - one-electron contribution = 4.55998621 Ry - hartree contribution = 1.34861735 Ry - xc contribution = -12.28105168 Ry - ewald contribution = -16.28792175 Ry - - convergence has been achieved in 7 iterations + convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000 The non-local contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces - atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure - total stress (Ry/bohr**3) (kbar) P= 5.48 - 0.00003724 -0.00000000 -0.00000000 5.48 -0.00 -0.00 - -0.00000000 0.00003724 -0.00000000 -0.00 5.48 -0.00 - -0.00000000 -0.00000000 0.00003724 -0.00 -0.00 5.48 + total stress (Ry/bohr**3) (kbar) P= 98.95 + 0.00067265 0.00000000 0.00000000 98.95 0.00 0.00 + 0.00000000 0.00067265 0.00000000 0.00 98.95 0.00 + 0.00000000 -0.00000000 0.00067265 0.00 -0.00 98.95 - kinetic stress (kbar) 2078.03 0.00 0.00 - -0.00 2078.03 0.00 - 0.00 -0.00 2078.03 + kinetic stress (kbar) 2370.55 -0.00 -0.00 + -0.00 2370.55 -0.00 + -0.00 -0.00 2370.55 - local stress (kbar) -77.59 -0.00 -0.00 - -0.00 -77.59 -0.00 - -0.00 -0.00 -77.59 + local stress (kbar) 11.77 0.00 0.00 + 0.00 11.77 0.00 + 0.00 0.00 11.77 - nonloc. stress (kbar) 1383.14 -0.00 -0.00 - -0.00 1383.14 -0.00 - -0.00 -0.00 1383.14 + nonloc. stress (kbar) 1550.22 0.00 0.00 + 0.00 1550.22 0.00 + 0.00 0.00 1550.22 - hartree stress (kbar) 223.16 0.00 0.00 - 0.00 223.16 0.00 - 0.00 0.00 223.16 + hartree stress (kbar) 230.32 0.00 0.00 + 0.00 230.32 0.00 + 0.00 0.00 230.32 - exc-cor stress (kbar) 2685.61 0.00 0.00 - 0.00 2685.61 -0.00 - 0.00 -0.00 2685.61 + exc-cor stress (kbar) 2932.38 -0.00 -0.00 + -0.00 2932.38 -0.00 + -0.00 -0.00 2932.38 - corecor stress (kbar) -3591.69 -0.00 -0.00 - -0.00 -3591.69 -0.00 - -0.00 -0.00 -3591.69 + corecor stress (kbar) -3946.62 0.00 0.00 + 0.00 -3946.62 0.00 + 0.00 0.00 -3946.62 - ewald stress (kbar) -2695.18 0.00 0.00 - 0.00 -2695.18 0.00 - 0.00 0.00 -2695.18 + ewald stress (kbar) -3049.67 -0.00 -0.00 + -0.00 -3049.67 -0.00 + -0.00 -0.00 -3049.67 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - london stress (kbar) 0.00 0.00 0.00 + DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 @@ -1238,91 +863,104 @@ Si 1.400090594 1.400090594 1.400090594 - number of scf cycles = 3 - number of bfgs steps = 2 + BFGS Geometry Optimization - enthalpy old = -22.6583485325 Ry - enthalpy new = -22.6603698778 Ry + number of scf cycles = 1 + number of bfgs steps = 0 + + enthalpy new = -22.6517050785 Ry - CASE: enthalpy_new < enthalpy_old + new trust radius = 0.0552751556 bohr - new trust radius = 0.0070467204 bohr - new conv_thr = 0.0000000100 Ry + The maximum number of steps has been reached. - new unit-cell volume = 298.15971 a.u.^3 ( 44.18271 Ang^3 ) - density = 2.11110 g/cm^3 + End of BFGS Geometry Optimization + new unit-cell volume = 283.96424 a.u.^3 ( 42.07916 Ang^3 ) + density = 2.21660 g/cm^3 CELL_PARAMETERS (angstrom) - 2.805912455 2.805912455 -0.000000000 - 2.805912455 -0.000000000 2.805912455 - -0.000000000 2.805912455 2.805912455 + 0.000000000 2.760656387 2.760656387 + 2.760656387 0.000000000 2.760656387 + 2.760656387 2.760656387 0.000000000 ATOMIC_POSITIONS (angstrom) -Si 0.000000000 0.000000000 -0.000000000 -Si 1.402956227 1.402956227 1.402956227 +Si 0.0000000000 -0.0000000000 0.0000000000 +Si 1.3803281937 1.3803281937 1.3803281937 + - Writing output data file aiida.save + Writing output data file ./out/aiida.save/ + NEW-OLD atomic charge density approx. for the potential + extrapolated charge 8.39034, renormalised to 8.00000 + + Writing output data file ./out/aiida.save/ - init_run : 2.81s CPU 2.84s WALL ( 2 calls) - electrons : 4.66s CPU 5.88s WALL ( 5 calls) - update_pot : 3.59s CPU 3.59s WALL ( 3 calls) - forces : 3.72s CPU 3.86s WALL ( 5 calls) - stress : 8.02s CPU 8.42s WALL ( 5 calls) + init_run : 1.43s CPU 1.57s WALL ( 1 calls) + electrons : 0.92s CPU 1.09s WALL ( 1 calls) + update_pot : 0.74s CPU 0.80s WALL ( 1 calls) + forces : 0.50s CPU 0.54s WALL ( 1 calls) + stress : 1.22s CPU 1.36s WALL ( 1 calls) Called by init_run: - wfcinit : 0.04s CPU 0.04s WALL ( 2 calls) - wfcinit:atom : 0.00s CPU 0.00s WALL ( 6 calls) - wfcinit:wfcr : 0.03s CPU 0.03s WALL ( 6 calls) - potinit : 0.34s CPU 0.34s WALL ( 2 calls) + wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 3 calls) + wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 3 calls) + potinit : 0.25s CPU 0.27s WALL ( 1 calls) + hinit0 : 1.11s CPU 1.21s WALL ( 1 calls) Called by electrons: - c_bands : 0.78s CPU 0.82s WALL ( 29 calls) - sum_band : 1.76s CPU 2.36s WALL ( 29 calls) - v_of_rho : 1.02s CPU 1.07s WALL ( 34 calls) - v_h : 0.04s CPU 0.04s WALL ( 34 calls) - v_xc : 1.30s CPU 1.35s WALL ( 44 calls) - newd : 1.32s CPU 1.94s WALL ( 34 calls) - mix_rho : 0.06s CPU 0.07s WALL ( 29 calls) + c_bands : 0.16s CPU 0.18s WALL ( 6 calls) + sum_band : 0.31s CPU 0.38s WALL ( 6 calls) + v_of_rho : 0.19s CPU 0.23s WALL ( 8 calls) + v_h : 0.01s CPU 0.01s WALL ( 8 calls) + v_xc : 0.22s CPU 0.26s WALL ( 10 calls) + newd : 0.36s CPU 0.44s WALL ( 8 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: - init_us_2 : 0.09s CPU 0.08s WALL ( 210 calls) - cegterg : 0.67s CPU 0.71s WALL ( 87 calls) + init_us_2 : 0.01s CPU 0.01s WALL ( 45 calls) + cegterg : 0.14s CPU 0.15s WALL ( 18 calls) Called by sum_band: - sum_band:bec : 0.00s CPU 0.00s WALL ( 87 calls) - addusdens : 1.25s CPU 1.84s WALL ( 29 calls) + sum_band:wei : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:loo : 0.03s CPU 0.03s WALL ( 6 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 18 calls) + sum_band:ini : 0.01s CPU 0.01s WALL ( 18 calls) + sum_band:cal : 0.01s CPU 0.01s WALL ( 18 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 18 calls) + addusdens : 0.26s CPU 0.32s WALL ( 6 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 6 calls) + addusd:dgemm : 0.09s CPU 0.12s WALL ( 6 calls) + addusd:qvan2 : 0.12s CPU 0.13s WALL ( 6 calls) Called by *egterg: - h_psi : 0.62s CPU 0.65s WALL ( 298 calls) - s_psi : 0.04s CPU 0.04s WALL ( 298 calls) - g_psi : 0.00s CPU 0.00s WALL ( 205 calls) - cdiaghg : 0.01s CPU 0.01s WALL ( 283 calls) - cegterg:over : 0.02s CPU 0.02s WALL ( 205 calls) - cegterg:upda : 0.00s CPU 0.01s WALL ( 205 calls) - cegterg:last : 0.00s CPU 0.01s WALL ( 102 calls) + cdiaghg : 0.00s CPU 0.00s WALL ( 72 calls) + cegterg:over : 0.00s CPU 0.01s WALL ( 54 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 54 calls) + cegterg:last : 0.01s CPU 0.01s WALL ( 47 calls) + h_psi : 0.12s CPU 0.13s WALL ( 75 calls) + s_psi : 0.01s CPU 0.02s WALL ( 75 calls) + g_psi : 0.00s CPU 0.00s WALL ( 54 calls) Called by h_psi: - h_psi:pot : 0.62s CPU 0.65s WALL ( 298 calls) - h_psi:calbec : 0.05s CPU 0.05s WALL ( 298 calls) - vloc_psi : 0.54s CPU 0.56s WALL ( 298 calls) - add_vuspsi : 0.03s CPU 0.04s WALL ( 298 calls) + h_psi:calbec : 0.02s CPU 0.02s WALL ( 75 calls) + vloc_psi : 0.08s CPU 0.09s WALL ( 75 calls) + add_vuspsi : 0.01s CPU 0.02s WALL ( 75 calls) General routines - calbec : 0.10s CPU 0.08s WALL ( 460 calls) - fft : 0.56s CPU 0.67s WALL ( 652 calls) - ffts : 0.04s CPU 0.02s WALL ( 63 calls) - fftw : 0.55s CPU 0.59s WALL ( 2538 calls) - interpolate : 0.10s CPU 0.10s WALL ( 63 calls) - davcio : 0.00s CPU 0.00s WALL ( 6 calls) + calbec : 0.02s CPU 0.03s WALL ( 108 calls) + fft : 0.13s CPU 0.14s WALL ( 128 calls) + ffts : 0.00s CPU 0.00s WALL ( 14 calls) + fftw : 0.08s CPU 0.08s WALL ( 584 calls) + interpolate : 0.01s CPU 0.01s WALL ( 8 calls) + davcio : 0.00s CPU 0.00s WALL ( 3 calls) Parallel routines - fft_scatter : 0.09s CPU 0.08s WALL ( 3253 calls) - PWSCF : 23.26s CPU 25.16s WALL + PWSCF : 5.31s CPU 5.91s WALL - This run was terminated on: 9:26:53 31May2019 + This run was terminated on: 13:18: 4 10Feb2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/data-file-schema.xml b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/data-file-schema.xml new file mode 100644 index 000000000..47031f47a --- /dev/null +++ b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/data-file-schema.xml @@ -0,0 +1,877 @@ + + + + + QEXSD_20.04.20 + XML file generated by PWSCF + This run was terminated on: 13:18: 4 10 Feb 2023 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + vc-relax + from_scratch + aiida + ./pseudo/ + ./out/ + false + false + true + low + 10000000 + 1 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + + 2.808500000000000e1 + Si.pbe-n-rrkjus_psl.1.0.0.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 2.565303191880715e0 2.565303191880715e0 2.565303191880715e0 + + + 0.000000000000000e0 5.130606383383484e0 5.130606383383484e0 + 5.130606383383484e0 0.000000000000000e0 5.130606383383484e0 + 5.130606383383484e0 5.130606383383484e0 0.000000000000000e0 + + + + PBE + + + false + false + 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6.954124761657871e-1 6.954124761657871e-1 + 6.954124761657871e-1 -6.954124761657871e-1 6.954124761657871e-1 + 6.954124761657871e-1 6.954124761657871e-1 -6.954124761657871e-1 + + + + PBE + + + false + false + false + 0.000000000000000e0 + 0.000000000000000e0 + false + + + -1.132585253926168e1 + 5.044296575781200e-1 + 7.152499596826658e-1 + -3.570806238971921e0 + -6.330926356808740e0 + -8.399471941931530e0 + + + false + false + false + 4 + 8.000000000000000e0 + 8 + true + 2.391793788609784e-1 + 2.391793788609784e-1 + + Monkhorst-Pack + + 3 + fixed + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 749 + + -2.026115517454387e-1 2.391793717198252e-1 2.391793781337120e-1 2.391793788609784e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + -3.477062380828936e-1 -3.477062380828936e-1 3.477062380828936e-1 + 754 + + -1.161763563453764e-1 -1.964147172755150e-2 1.939821570584392e-1 1.939821578689174e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + -6.954124761657873e-1 0.000000000000000e0 0.000000000000000e0 + 740 + + -4.947549629289124e-2 -4.947549622690028e-2 1.318431779204899e-1 1.318431832411977e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + + 1.903987696622032e-28 -1.903987696622032e-28 1.903987696622032e-28 + -1.903987696622032e-28 1.903987696622032e-28 -1.903987696622032e-28 + + + 3.363271485679923e-4 5.421010862427522e-20 5.421010862427522e-20 + 0.000000000000000e0 3.363271485679922e-4 -5.421010862427522e-20 + 0.000000000000000e0 0.000000000000000e0 3.363271485679924e-4 + + + 0 + + + 5.303389000000000e0 + 5.902229070663452e0 + + + 9.202290000000001e-1 + 1.086680889129639e0 + + + + diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/data-file.xml deleted file mode 100644 index a1c1ee58a..000000000 --- a/tests/parsers/fixtures/pw/vcrelax_failed_not_converged_nstep/data-file.xml +++ /dev/null @@ -1,398 +0,0 @@ - - - - - - -
- - -
- - -T - - -T - - -F - - -F - - -F - - -F - - - - -None - - -free - - - 7.255773225898359E+000 - - - 7.255773225898359E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - - - - - 5.302406092134177E+000 5.302406092134177E+000 -8.673617379884035E-019 - - - 5.302406092134177E+000 -4.040977760229933E-017 5.302406092134177E+000 - - --4.443939022548928E-017 5.302406092134177E+000 5.302406092134177E+000 - - - - - - 6.841962969096137E-001 6.841962969096137E-001 -6.841962969096137E-001 - - - 6.841962969096137E-001 -6.841962969096137E-001 6.841962969096137E-001 - - --6.841962969096137E-001 6.841962969096137E-001 6.841962969096137E-001 - - - - - - 2 - - - 1 - - - - -Si - - - 2.808550000000000E+001 - - -Si.pbe-n-rrkjus_psl.1.0.0.UPF - - - -./pseudo/ - - - - - - - - 1 - - - 1 - - -T - - -F - - -T - - -F - - - 2 - - - - - - 1 0 0 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - -F - - -F - - - 1 - - - 5.000000000000000E-001 - - - 1.000000000000000E-001 - - - 0.000000000000000E+000 - - -F - - - 5.000000000000000E-001 - - -F - - -F - - - 4.499999880790710E-001 - - - 5.500000119209290E-001 - - - 0.000000000000000E+000 - - - - - - 1.500000000000000E+001 - - - 1.200000000000000E+002 - - - 869 - - -F - - - - 18763 - - - - 6615 - - - - - -F - - -F - - -F - - -F - - - - - 0 - - - 1 - - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - -F - - - - -PBE - - -F - - -F - - - - - 4 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - -pbc - - - - -F - - -F - - -F - - - - - 3 - - - - - - - - - 0.000000000000000E+000 - - - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - - - - - - 3 - - - 1 - - -F - - - 8 - - - 4 - - - 8.000000000000000E+000 - - - - - 2.022273445778091E-001 - - - - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 2.500000000000000E-001 - - - - - - - - 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001 - - - 1.000000000000000E+000 - - - - - - - - 0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001 - - - 7.500000000000000E-001 - - - - - - - - - 869 - - - - 869 - - - - - 832 - - - - - 806 - - - - diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal/data-file.xml deleted file mode 100644 index a1c1ee58a..000000000 --- a/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal/data-file.xml +++ /dev/null @@ -1,398 +0,0 @@ - - - - - - -
- - -
- - -T - - -T - - -F - - -F - - -F - - -F - - - - -None - - -free - - - 7.255773225898359E+000 - - - 7.255773225898359E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - 0.000000000000000E+000 - - - - - 5.302406092134177E+000 5.302406092134177E+000 -8.673617379884035E-019 - - - 5.302406092134177E+000 -4.040977760229933E-017 5.302406092134177E+000 - - --4.443939022548928E-017 5.302406092134177E+000 5.302406092134177E+000 - - - - - - 6.841962969096137E-001 6.841962969096137E-001 -6.841962969096137E-001 - - - 6.841962969096137E-001 -6.841962969096137E-001 6.841962969096137E-001 - - --6.841962969096137E-001 6.841962969096137E-001 6.841962969096137E-001 - - - - - - 2 - - - 1 - - - - -Si - - - 2.808550000000000E+001 - - -Si.pbe-n-rrkjus_psl.1.0.0.UPF - - - -./pseudo/ - - - - - - - - 1 - - - 1 - - -T - - -F - - -T - - -F - - - 2 - - - - - - 1 0 0 - 0 1 0 - 0 0 1 - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 1 2 - - - - - -F - - -F - - - 1 - - - 5.000000000000000E-001 - - - 1.000000000000000E-001 - - - 0.000000000000000E+000 - - -F - - - 5.000000000000000E-001 - - -F - - -F - - - 4.499999880790710E-001 - - - 5.500000119209290E-001 - - - 0.000000000000000E+000 - - - - - - 1.500000000000000E+001 - - - 1.200000000000000E+002 - - - 869 - - -F - - - - 18763 - - - - 6615 - - - - - -F - - -F - - -F - - -F - - - - - 0 - - - 1 - - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - -F - - - - -PBE - - -F - - -F - - - - - 4 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - -pbc - - - - -F - - -F - - -F - - - - - 3 - - - - - - - - - 0.000000000000000E+000 - - - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - - - - - - 3 - - - 1 - - -F - - - 8 - - - 4 - - - 8.000000000000000E+000 - - - - - 2.022273445778091E-001 - - - - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 2.500000000000000E-001 - - - - - - - - 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001 - - - 1.000000000000000E+000 - - - - - - - - 0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001 - - - 7.500000000000000E-001 - - - - - - - - - 869 - - - - 869 - - - - - 832 - - - - - 806 - - - - diff --git a/tests/parsers/fixtures/pw/vcrelax_success/aiida.out b/tests/parsers/fixtures/pw/vcrelax_success/aiida.out index 173a205e4..e9bfbf1c2 100644 --- a/tests/parsers/fixtures/pw/vcrelax_success/aiida.out +++ b/tests/parsers/fixtures/pw/vcrelax_success/aiida.out @@ -1,36 +1,41 @@ - Program PWSCF v.6.3MaX starts on 4Mar2020 at 17:13:42 + Program PWSCF v.6.6 starts on 10Feb2023 at 13:16:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote - *** WARNING: using old-style file format, will disappear from next version *** + Parallel version (MPI), running on 1 processors - Serial version + MPI processes distributed on 1 nodes + Fft bands division: nmany = 1 Reading input from aiida.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 - Message from routine volume: - axis vectors are left-handed + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW - Sum 859 433 127 16889 5985 965 + Sum 931 463 151 18763 6615 1139 bravais-lattice index = 0 - lattice parameter (alat) = 7.2558 a.u. - unit-cell volume = 270.1072 (a.u.)^3 + lattice parameter (alat) = 7.5004 a.u. + unit-cell volume = 298.3609 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 @@ -40,22 +45,23 @@ convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) nstep = 50 - celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(1)= 7.500421 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.707107 0.707107 0.000000 ) - a(2) = ( 0.707107 0.000000 0.707107 ) - a(3) = ( 0.000000 0.707107 0.707107 ) + a(1) = ( -0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 -0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 -0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.707107 0.707107 -0.707107 ) - b(2) = ( 0.707107 -0.707107 0.707107 ) - b(3) = ( -0.707107 0.707107 0.707107 ) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) PseudoPot. # 1 for Si read from file: @@ -63,25 +69,25 @@ MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: + Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) + Si 4.00 28.08500 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) s frac. trans. - isym = 1 identity + isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) @@ -92,18 +98,18 @@ ( 0.0000000 0.0000000 1.0000000 ) - isym = 2 180 deg rotation - cart. axis [0,0,1] + isym = 2 180 deg rotation - cart. axis [0,0,1] - cryst. s( 2) = ( -1 0 0 ) - ( -1 0 1 ) - ( -1 1 0 ) + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 3 180 deg rotation - cart. axis [0,1,0] + isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 0 -1 1 ) ( 0 -1 0 ) @@ -114,62 +120,62 @@ ( 0.0000000 0.0000000 -1.0000000 ) - isym = 4 180 deg rotation - cart. axis [1,0,0] + isym = 4 180 deg rotation - cart. axis [1,0,0] - cryst. s( 4) = ( 0 1 -1 ) - ( 1 0 -1 ) - ( 0 0 -1 ) + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 5 180 deg rotation - cart. axis [1,1,0] + isym = 5 180 deg rotation - cart. axis [1,1,0] - cryst. s( 5) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 6 180 deg rotation - cart. axis [1,-1,0] + isym = 6 180 deg rotation - cart. axis [1,-1,0] - cryst. s( 6) = ( -1 0 0 ) f =( -0.2500000 ) + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 7 90 deg rotation - cart. axis [0,0,-1] + isym = 7 90 deg rotation - cart. axis [0,0,-1] - cryst. s( 7) = ( 0 1 -1 ) f =( -0.2500000 ) + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 8 90 deg rotation - cart. axis [0,0,1] + isym = 8 90 deg rotation - cart. axis [0,0,1] - cryst. s( 8) = ( 0 -1 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 9 180 deg rotation - cart. axis [1,0,1] + isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) @@ -180,7 +186,7 @@ ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 10 180 deg rotation - cart. axis [-1,0,1] + isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) @@ -191,161 +197,161 @@ ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 11 90 deg rotation - cart. axis [0,1,0] + isym = 11 90 deg rotation - cart. axis [0,1,0] - cryst. s(11) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 12 90 deg rotation - cart. axis [0,-1,0] + isym = 12 90 deg rotation - cart. axis [0,-1,0] - cryst. s(12) = ( 0 0 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 13 180 deg rotation - cart. axis [0,1,1] + isym = 13 180 deg rotation - cart. axis [0,1,1] - cryst. s(13) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 14 180 deg rotation - cart. axis [0,1,-1] + isym = 14 180 deg rotation - cart. axis [0,1,-1] - cryst. s(14) = ( 0 -1 0 ) f =( -0.2500000 ) - ( -1 0 0 ) ( -0.2500000 ) + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 15 90 deg rotation - cart. axis [-1,0,0] + isym = 15 90 deg rotation - cart. axis [-1,0,0] - cryst. s(15) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 16 90 deg rotation - cart. axis [1,0,0] + isym = 16 90 deg rotation - cart. axis [1,0,0] - cryst. s(16) = ( 0 1 0 ) f =( -0.2500000 ) - ( 0 1 -1 ) ( -0.2500000 ) + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(17) = ( 0 1 0 ) - ( 0 0 1 ) + cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) + ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 18 120 deg rotation - cart. axis [-1,1,1] + isym = 18 120 deg rotation - cart. axis [-1,1,1] - cryst. s(18) = ( 0 -1 0 ) - ( 1 -1 0 ) + cryst. s(18) = ( 1 -1 0 ) ( 0 -1 1 ) + ( 0 -1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 19 120 deg rotation - cart. axis [1,1,-1] + isym = 19 120 deg rotation - cart. axis [1,1,-1] - cryst. s(19) = ( 1 0 -1 ) - ( 0 0 -1 ) - ( 0 1 -1 ) + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 20 120 deg rotation - cart. axis [1,-1,1] + isym = 20 120 deg rotation - cart. axis [1,-1,1] - cryst. s(20) = ( -1 0 1 ) - ( -1 1 0 ) - ( -1 0 0 ) + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 21 120 deg rotation - cart. axis [1,1,1] + isym = 21 120 deg rotation - cart. axis [1,1,1] - cryst. s(21) = ( 0 0 1 ) + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) ( 1 0 0 ) - ( 0 1 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 22 120 deg rotation - cart. axis [-1,1,-1] + isym = 22 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(22) = ( 0 0 -1 ) - ( 0 1 -1 ) - ( 1 0 -1 ) + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 23 120 deg rotation - cart. axis [1,-1,-1] + isym = 23 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(23) = ( -1 1 0 ) - ( -1 0 0 ) - ( -1 0 1 ) + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 24 120 deg rotation - cart. axis [-1,-1,1] + isym = 24 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(24) = ( 1 -1 0 ) + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) ( 0 -1 1 ) - ( 0 -1 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 25 inversion + isym = 25 inversion cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) @@ -356,18 +362,18 @@ ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] - cryst. s(26) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) - isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) @@ -378,62 +384,62 @@ ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] - cryst. s(28) = ( 0 -1 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) - isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] - cryst. s(29) = ( -1 0 0 ) - ( -1 1 0 ) - ( -1 0 1 ) + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] - cryst. s(30) = ( 1 0 0 ) + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) ( 0 0 1 ) - ( 0 1 0 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] - cryst. s(31) = ( 0 -1 1 ) + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) ( 1 -1 0 ) - ( 0 -1 0 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] - cryst. s(32) = ( 0 1 -1 ) - ( 0 0 -1 ) - ( 1 0 -1 ) + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 1 -1 0 ) ( 0 -1 0 ) @@ -444,7 +450,7 @@ ( -1.0000000 0.0000000 0.0000000 ) - isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) @@ -455,66 +461,66 @@ ( 1.0000000 0.0000000 0.0000000 ) - isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] - cryst. s(35) = ( -1 1 0 ) - ( -1 0 1 ) - ( -1 0 0 ) + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] - cryst. s(36) = ( 0 0 -1 ) - ( 1 0 -1 ) - ( 0 1 -1 ) + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] - cryst. s(37) = ( 1 0 -1 ) - ( 0 1 -1 ) - ( 0 0 -1 ) + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] - cryst. s(38) = ( 0 1 0 ) - ( 1 0 0 ) + cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) + ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] - cryst. s(39) = ( -1 0 1 ) - ( -1 0 0 ) - ( -1 1 0 ) + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] - cryst. s(40) = ( 0 -1 0 ) - ( 0 -1 1 ) + cryst. s(40) = ( 0 -1 1 ) ( 1 -1 0 ) + ( 0 -1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) @@ -523,86 +529,86 @@ isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(41) = ( 0 -1 0 ) f =( -0.2500000 ) - ( 0 0 -1 ) ( -0.2500000 ) + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] - cryst. s(42) = ( 0 1 0 ) f =( -0.2500000 ) - ( -1 1 0 ) ( -0.2500000 ) + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] - cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] - cryst. s(44) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) - isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] - cryst. s(45) = ( 0 0 -1 ) f =( -0.2500000 ) + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(46) = ( 0 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(47) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) - isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 ) + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) @@ -612,7 +618,7 @@ Cartesian axes site n. atom positions (alat units) - 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 1 Si tau( 1) = ( 0.0000000 0.0000000 -0.0000000 ) 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) Crystallographic axes @@ -624,66 +630,66 @@ number of k points= 3 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3535534 -0.3535534 -0.3535534), wk = 1.0000000 - k( 3) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.7500000 + k( 2) = ( -0.3535534 -0.3535534 0.3535534), wk = 1.0000000 + k( 3) = ( -0.7071068 0.0000000 0.0000000), wk = 0.7500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 - Dense grid: 16889 G-vectors FFT dimensions: ( 36, 36, 36) + Dense grid: 18763 G-vectors FFT dimensions: ( 40, 40, 40) - Smooth grid: 5985 G-vectors FFT dimensions: ( 25, 25, 25) + Smooth grid: 6615 G-vectors FFT dimensions: ( 32, 32, 32) Dynamical RAM for wfc: 0.05 MB - Dynamical RAM for wfc (w. buffer): 0.18 MB + Dynamical RAM for wfc (w. buffer): 0.20 MB - Dynamical RAM for str. fact: 0.26 MB + Dynamical RAM for str. fact: 0.29 MB Dynamical RAM for local pot: 0.00 MB - Dynamical RAM for nlocal pot: 0.41 MB + Dynamical RAM for nlocal pot: 0.45 MB - Dynamical RAM for qrad: 2.87 MB + Dynamical RAM for qrad: 2.49 MB - Dynamical RAM for rho,v,vnew: 1.84 MB + Dynamical RAM for rho,v,vnew: 2.32 MB - Dynamical RAM for rhoin: 0.61 MB + Dynamical RAM for rhoin: 0.77 MB - Dynamical RAM for rho*nmix: 4.12 MB + Dynamical RAM for rho*nmix: 4.58 MB - Dynamical RAM for G-vectors: 1.01 MB + Dynamical RAM for G-vectors: 1.12 MB - Dynamical RAM for h,s,v(r/c): 0.01 MB + Dynamical RAM for h,s,v(r/c): 0.00 MB Dynamical RAM for : 0.00 MB - Dynamical RAM for psi: 0.18 MB + Dynamical RAM for psi: 0.10 MB - Dynamical RAM for hpsi: 0.18 MB + Dynamical RAM for hpsi: 0.10 MB - Dynamical RAM for spsi: 0.18 MB + Dynamical RAM for spsi: 0.10 MB - Dynamical RAM for wfcinit/wfcrot: 0.18 MB + Dynamical RAM for wfcinit/wfcrot: 0.20 MB - Dynamical RAM for addusdens: 48.45 MB + Dynamical RAM for addusdens: 53.82 MB - Dynamical RAM for addusforce: 49.10 MB + Dynamical RAM for addusforce: 54.55 MB - Dynamical RAM for addusstress: 51.80 MB + Dynamical RAM for addusstress: 57.55 MB - Estimated static dynamical RAM per process > 13.61 MB + Estimated static dynamical RAM per process > 15.25 MB - Estimated max dynamical RAM per process > 65.41 MB + Estimated max dynamical RAM per process > 72.80 MB Initial potential from superposition of free atoms starting charge 7.99888, renormalised to 8.00000 Starting wfcs are 8 randomized atomic wfcs - total cpu time spent up to now is 2.1 secs + total cpu time spent up to now is 2.2 secs Self-consistent Calculation @@ -691,156 +697,146 @@ Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 - total cpu time spent up to now is 2.2 secs + total cpu time spent up to now is 2.4 secs - total energy = -22.64342429 Ry - Harris-Foulkes estimate = -22.67224676 Ry - estimated scf accuracy < 0.10529779 Ry + total energy = -22.65434600 Ry + estimated scf accuracy < 0.08439536 Ry iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.32E-03, avg # of iterations = 1.0 + ethr = 1.05E-03, avg # of iterations = 1.3 - total cpu time spent up to now is 2.4 secs + total cpu time spent up to now is 2.5 secs - total energy = -22.64974040 Ry - Harris-Foulkes estimate = -22.65006703 Ry - estimated scf accuracy < 0.00535583 Ry + total energy = -22.65897766 Ry + estimated scf accuracy < 0.00567663 Ry iteration # 3 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 6.69E-05, avg # of iterations = 3.0 + ethr = 7.10E-05, avg # of iterations = 2.7 - total cpu time spent up to now is 2.6 secs + total cpu time spent up to now is 2.7 secs - total energy = -22.65169797 Ry - Harris-Foulkes estimate = -22.65177676 Ry - estimated scf accuracy < 0.00032275 Ry + total energy = -22.66043838 Ry + estimated scf accuracy < 0.00016464 Ry iteration # 4 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 4.03E-06, avg # of iterations = 2.0 + ethr = 2.06E-06, avg # of iterations = 3.7 - total cpu time spent up to now is 2.8 secs + total cpu time spent up to now is 2.9 secs - total energy = -22.65167614 Ry - Harris-Foulkes estimate = -22.65182365 Ry - estimated scf accuracy < 0.00030752 Ry + total energy = -22.66051661 Ry + estimated scf accuracy < 0.00008384 Ry iteration # 5 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 3.84E-06, avg # of iterations = 1.3 + ethr = 1.05E-06, avg # of iterations = 1.7 - total cpu time spent up to now is 3.0 secs + total cpu time spent up to now is 3.1 secs End of self-consistent calculation - k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): + k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev): - -5.5131 6.5092 6.5092 6.5092 + -5.8548 5.4980 5.4980 5.4980 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.3536-0.3536-0.3536 ( 754 PWs) bands (ev): + k =-0.3536-0.3536 0.3536 ( 832 PWs) bands (ev): - -3.1608 -0.5344 5.2793 5.2793 + -3.7484 -1.0903 4.3589 4.3590 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.0000 0.0000-0.7071 ( 740 PWs) bands (ev): + k =-0.7071 0.0000 0.0000 ( 806 PWs) bands (ev): - -1.3458 -1.3458 3.5882 3.5882 + -2.0436 -2.0436 2.8417 2.8417 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - highest occupied level (ev): 6.5092 + highest occupied level (ev): 5.4980 -! total energy = -22.65170350 Ry - Harris-Foulkes estimate = -22.65170347 Ry - estimated scf accuracy < 0.00000054 Ry +! total energy = -22.66052781 Ry + estimated scf accuracy < 0.00000025 Ry The total energy is the sum of the following terms: - - one-electron contribution = 5.27228422 Ry - hartree contribution = 1.26918243 Ry - xc contribution = -12.39422648 Ry - ewald contribution = -16.79894366 Ry + one-electron contribution = 4.50871095 Ry + hartree contribution = 1.35513554 Ry + xc contribution = -12.27337690 Ry + ewald contribution = -16.25099740 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 The non-local contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces - atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure - total stress (Ry/bohr**3) (kbar) P= 99.22 - 0.00067448 -0.00000000 -0.00000000 99.22 -0.00 -0.00 - -0.00000000 0.00067448 -0.00000000 -0.00 99.22 -0.00 - -0.00000000 0.00000000 0.00067448 -0.00 0.00 99.22 + total stress (Ry/bohr**3) (kbar) P= 0.71 + 0.00000486 0.00000000 -0.00000000 0.71 0.00 -0.00 + -0.00000000 0.00000486 -0.00000000 -0.00 0.71 -0.00 + 0.00000000 -0.00000000 0.00000486 0.00 -0.00 0.71 - kinetic stress (kbar) 2370.77 -0.00 0.00 - -0.00 2370.77 0.00 - 0.00 0.00 2370.77 + kinetic stress (kbar) 2058.42 -0.00 0.00 + -0.00 2058.42 -0.00 + 0.00 -0.00 2058.42 - local stress (kbar) 11.64 -0.00 -0.00 - -0.00 11.64 -0.00 - -0.00 -0.00 11.64 + local stress (kbar) -83.60 0.00 0.00 + 0.00 -83.60 0.00 + 0.00 0.00 -83.60 - nonloc. stress (kbar) 1550.35 -0.00 -0.00 - -0.00 1550.35 -0.00 - -0.00 -0.00 1550.35 + nonloc. stress (kbar) 1372.66 -0.00 -0.00 + -0.00 1372.66 -0.00 + -0.00 -0.00 1372.66 - hartree stress (kbar) 230.41 0.00 0.00 - 0.00 230.41 0.00 - 0.00 0.00 230.41 + hartree stress (kbar) 222.71 -0.00 0.00 + -0.00 222.71 0.00 + 0.00 0.00 222.71 - exc-cor stress (kbar) 2932.34 0.00 0.00 - 0.00 2932.34 0.00 - 0.00 0.00 2932.34 + exc-cor stress (kbar) 2668.25 -0.00 -0.00 + -0.00 2668.25 -0.00 + -0.00 -0.00 2668.25 - corecor stress (kbar) -3946.63 -0.00 -0.00 - -0.00 -3946.63 -0.00 - -0.00 -0.00 -3946.63 + corecor stress (kbar) -3566.92 0.00 0.00 + 0.00 -3566.92 0.00 + 0.00 0.00 -3566.92 - ewald stress (kbar) -3049.67 0.00 0.00 - 0.00 -3049.67 0.00 - 0.00 0.00 -3049.67 + ewald stress (kbar) -2670.82 -0.00 -0.00 + -0.00 -2670.82 -0.00 + -0.00 -0.00 -2670.82 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - london stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - DFT-D3 stress (kbar) 0.00 0.00 0.00 + DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 @@ -863,30 +859,28 @@ number of scf cycles = 1 number of bfgs steps = 0 - enthalpy new = -22.6517035014 Ry + enthalpy new = -22.6605278120 Ry - new trust radius = 0.0554250485 bohr - Message from routine volume: - axis vectors are left-handed + new trust radius = 0.0004193203 bohr new conv_thr = 0.0000010000 Ry - new unit-cell volume = 284.00246 a.u.^3 ( 42.08482 Ang^3 ) - density = 2.21634 g/cm^3 + new unit-cell volume = 298.46960 a.u.^3 ( 44.22863 Ang^3 ) + density = 2.10887 g/cm^3 CELL_PARAMETERS (angstrom) - 2.760780220 2.760780220 -0.000000000 - 2.760780220 -0.000000000 2.760780220 - -0.000000000 2.760780220 2.760780220 + -0.000000000 2.806884226 2.806884226 + 2.806884226 -0.000000000 2.806884226 + 2.806884226 2.806884226 -0.000000000 ATOMIC_POSITIONS (angstrom) -Si 0.000000000 0.000000000 0.000000000 -Si 1.380390110 1.380390110 1.380390110 +Si -0.0000000000 0.0000000000 -0.0000000000 +Si 1.4034421133 1.4034421133 1.4034421133 - Writing output data file aiida.save/ + Writing output data file ./out/aiida.save/ NEW-OLD atomic charge density approx. for the potential - extrapolated charge 8.39136, renormalised to 8.00000 + extrapolated charge 8.00291, renormalised to 8.00000 total cpu time spent up to now is 6.0 secs @@ -894,100 +888,64 @@ Si 1.380390110 1.380390110 1.380390110 iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 4.0 - - total cpu time spent up to now is 6.2 secs - - total energy = -22.65665651 Ry - Harris-Foulkes estimate = -22.85993065 Ry - estimated scf accuracy < 0.00064838 Ry - - iteration # 2 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 8.10E-06, avg # of iterations = 3.7 - - total cpu time spent up to now is 6.4 secs - - total energy = -22.65843347 Ry - Harris-Foulkes estimate = -22.65861644 Ry - estimated scf accuracy < 0.00070883 Ry - - iteration # 3 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 8.10E-06, avg # of iterations = 1.0 - - total cpu time spent up to now is 6.6 secs - - total energy = -22.65833906 Ry - Harris-Foulkes estimate = -22.65844372 Ry - estimated scf accuracy < 0.00023772 Ry - - iteration # 4 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 2.97E-06, avg # of iterations = 2.0 - - total cpu time spent up to now is 6.7 secs + ethr = 1.00E-06, avg # of iterations = 2.0 - total energy = -22.65836316 Ry - Harris-Foulkes estimate = -22.65836647 Ry - estimated scf accuracy < 0.00000694 Ry + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold - iteration # 5 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 8.68E-08, avg # of iterations = 2.0 + ethr = 1.89E-09, avg # of iterations = 8.7 - total cpu time spent up to now is 6.9 secs + total cpu time spent up to now is 6.3 secs End of self-consistent calculation - k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): + k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev): - -5.6927 5.9835 5.9835 5.9835 + -5.8564 5.4945 5.4945 5.4945 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.3477-0.3477-0.3477 ( 754 PWs) bands (ev): + k =-0.3535-0.3535 0.3535 ( 832 PWs) bands (ev): - -3.4678 -0.8207 4.7998 4.7998 + -3.7506 -1.0927 4.3556 4.3556 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.0000 0.0000-0.6954 ( 740 PWs) bands (ev): + k =-0.7070 0.0000 0.0000 ( 806 PWs) bands (ev): - -1.7082 -1.7082 3.1990 3.1990 + -2.0462 -2.0462 2.8387 2.8387 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - highest occupied level (ev): 5.9835 + highest occupied level (ev): 5.4945 -! total energy = -22.65836478 Ry - Harris-Foulkes estimate = -22.65836505 Ry - estimated scf accuracy < 0.00000059 Ry +! total energy = -22.66052959 Ry + estimated scf accuracy < 0.00000026 Ry The total energy is the sum of the following terms: + one-electron contribution = 4.50649922 Ry + hartree contribution = 1.35435281 Ry + xc contribution = -12.27235653 Ry + ewald contribution = -16.24902510 Ry - one-electron contribution = 4.88207890 Ry - hartree contribution = 1.31209330 Ry - xc contribution = -12.33215925 Ry - ewald contribution = -16.52037773 Ry - - convergence has been achieved in 5 iterations + convergence has been achieved in 1 iterations Forces acting on atoms (cartesian axes, Ry/au): - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 The non-local contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 - atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 + atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 @@ -996,56 +954,52 @@ Si 1.380390110 1.380390110 1.380390110 atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure - total stress (Ry/bohr**3) (kbar) P= 44.39 - 0.00030173 0.00000000 -0.00000000 44.39 0.00 -0.00 - 0.00000000 0.00030173 0.00000000 0.00 44.39 0.00 - 0.00000000 0.00000000 0.00030173 0.00 0.00 44.39 + total stress (Ry/bohr**3) (kbar) P= -0.49 + -0.00000332 0.00000000 0.00000000 -0.49 0.00 0.00 + 0.00000000 -0.00000332 0.00000000 0.00 -0.49 0.00 + 0.00000000 0.00000000 -0.00000332 0.00 0.00 -0.49 - kinetic stress (kbar) 2206.96 0.00 -0.00 - 0.00 2206.96 -0.00 - -0.00 0.00 2206.96 + kinetic stress (kbar) 2056.99 -0.00 -0.00 + -0.00 2056.99 -0.00 + -0.00 -0.00 2056.99 - local stress (kbar) -39.23 -0.00 -0.00 - -0.00 -39.23 -0.00 - -0.00 -0.00 -39.23 + local stress (kbar) -83.68 0.00 0.00 + 0.00 -83.68 0.00 + 0.00 0.00 -83.68 - nonloc. stress (kbar) 1456.55 -0.00 -0.00 - -0.00 1456.55 -0.00 - -0.00 -0.00 1456.55 + nonloc. stress (kbar) 1371.34 0.00 0.00 + 0.00 1371.34 0.00 + 0.00 0.00 1371.34 - hartree stress (kbar) 226.54 0.00 0.00 - 0.00 226.54 0.00 - 0.00 0.00 226.54 + hartree stress (kbar) 222.50 -0.00 -0.00 + -0.00 222.50 -0.00 + -0.00 -0.00 222.50 - exc-cor stress (kbar) 2796.15 0.00 0.00 - 0.00 2796.15 0.00 - 0.00 0.00 2796.15 + exc-cor stress (kbar) 2667.37 -0.00 -0.00 + -0.00 2667.37 -0.00 + -0.00 -0.00 2667.37 - corecor stress (kbar) -3750.22 -0.00 -0.00 - -0.00 -3750.22 -0.00 - -0.00 -0.00 -3750.22 + corecor stress (kbar) -3565.50 0.00 0.00 + 0.00 -3565.50 0.00 + 0.00 0.00 -3565.50 - ewald stress (kbar) -2852.36 0.00 0.00 - 0.00 -2852.36 0.00 - 0.00 0.00 -2852.36 + ewald stress (kbar) -2669.52 -0.00 -0.00 + -0.00 -2669.52 -0.00 + -0.00 -0.00 -2669.52 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - london stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - DFT-D3 stress (kbar) 0.00 0.00 0.00 + DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 @@ -1063,559 +1017,118 @@ Si 1.380390110 1.380390110 1.380390110 - number of scf cycles = 2 - number of bfgs steps = 1 - - enthalpy old = -22.6517035014 Ry - enthalpy new = -22.6583647847 Ry + bfgs converged in 2 scf cycles and 1 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar) - CASE: enthalpy_new < enthalpy_old + End of BFGS Geometry Optimization - new trust radius = 0.0481031779 bohr - Message from routine volume: - axis vectors are left-handed - new conv_thr = 0.0000000100 Ry + Final enthalpy = -22.6605295919 Ry - new unit-cell volume = 296.33662 a.u.^3 ( 43.91256 Ang^3 ) - density = 2.12409 g/cm^3 + File ./out/aiida.bfgs deleted, as requested +Begin final coordinates + new unit-cell volume = 298.46960 a.u.^3 ( 44.22863 Ang^3 ) + density = 2.10887 g/cm^3 CELL_PARAMETERS (angstrom) - 2.800181883 2.800181883 0.000000000 - 2.800181883 -0.000000000 2.800181883 - -0.000000000 2.800181883 2.800181883 + -0.000000000 2.806884226 2.806884226 + 2.806884226 -0.000000000 2.806884226 + 2.806884226 2.806884226 -0.000000000 ATOMIC_POSITIONS (angstrom) -Si 0.000000000 0.000000000 0.000000000 -Si 1.400090942 1.400090942 1.400090942 +Si -0.0000000000 0.0000000000 -0.0000000000 +Si 1.4034421133 1.4034421133 1.4034421133 +End final coordinates - Writing output data file aiida.save/ - NEW-OLD atomic charge density approx. for the potential - extrapolated charge 8.33293, renormalised to 8.00000 + Writing output data file ./out/aiida.save/ - total cpu time spent up to now is 10.3 secs + Final scf calculation at the relaxed structure. + The G-vectors are recalculated for the final unit cell + Results may differ from those at the preceding step. - Self-consistent Calculation + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 931 463 151 18883 6615 1139 - iteration # 1 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 3.7 - total cpu time spent up to now is 10.6 secs - total energy = -22.65910984 Ry - Harris-Foulkes estimate = -22.82593019 Ry - estimated scf accuracy < 0.00051314 Ry + bravais-lattice index = 0 + lattice parameter (alat) = 7.5004 a.u. + unit-cell volume = 298.4696 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 30.0000 Ry + charge density cutoff = 240.0000 Ry + convergence threshold = 1.0E-06 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) - iteration # 2 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 6.41E-06, avg # of iterations = 3.7 + celldm(1)= 7.500421 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 - total cpu time spent up to now is 10.7 secs + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.000000 0.707193 0.707193 ) + a(2) = ( 0.707193 -0.000000 0.707193 ) + a(3) = ( 0.707193 0.707193 -0.000000 ) - total energy = -22.66043344 Ry - Harris-Foulkes estimate = -22.66056775 Ry - estimated scf accuracy < 0.00051384 Ry + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.707021 0.707021 0.707021 ) + b(2) = ( 0.707021 -0.707021 0.707021 ) + b(3) = ( 0.707021 0.707021 -0.707021 ) - iteration # 3 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 6.41E-06, avg # of iterations = 1.0 - total cpu time spent up to now is 11.0 secs + PseudoPot. # 1 for Si read from file: + ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF + MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 + Pseudo is Ultrasoft + core correction, Zval = 4.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients - total energy = -22.66036814 Ry - Harris-Foulkes estimate = -22.66044122 Ry - estimated scf accuracy < 0.00016694 Ry - iteration # 4 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 2.09E-06, avg # of iterations = 2.0 + atomic species valence mass pseudopotential + Si 4.00 28.08500 Si( 1.00) - total cpu time spent up to now is 11.2 secs + 48 Sym. Ops., with inversion, found (24 have fractional translation) - total energy = -22.66038498 Ry - Harris-Foulkes estimate = -22.66038726 Ry - estimated scf accuracy < 0.00000480 Ry - iteration # 5 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 6.00E-08, avg # of iterations = 2.0 + s frac. trans. - total cpu time spent up to now is 11.4 secs + isym = 1 identity - total energy = -22.66038612 Ry - Harris-Foulkes estimate = -22.66038622 Ry - estimated scf accuracy < 0.00000029 Ry + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) - iteration # 6 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 3.64E-09, avg # of iterations = 2.0 + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) - total cpu time spent up to now is 11.6 secs - total energy = -22.66038616 Ry - Harris-Foulkes estimate = -22.66038617 Ry - estimated scf accuracy < 0.00000003 Ry + isym = 2 180 deg rotation - cart. axis [0,0,1] - iteration # 7 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 3.26E-10, avg # of iterations = 2.3 - - total cpu time spent up to now is 11.9 secs - - End of self-consistent calculation - - k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): - - -5.8337 5.5631 5.5631 5.5631 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k = 0.3428-0.3428-0.3428 ( 754 PWs) bands (ev): - - -3.7113 -1.0540 4.4177 4.4177 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k = 0.0000 0.0000-0.6856 ( 740 PWs) bands (ev): - - -1.9989 -1.9989 2.8892 2.8892 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - highest occupied level (ev): 5.5631 - -! total energy = -22.66038617 Ry - Harris-Foulkes estimate = -22.66038617 Ry - estimated scf accuracy < 1.5E-10 Ry - - The total energy is the sum of the following terms: - - one-electron contribution = 4.55997960 Ry - hartree contribution = 1.34862008 Ry - xc contribution = -12.28106815 Ry - ewald contribution = -16.28791770 Ry - - convergence has been achieved in 7 iterations - - Forces acting on atoms (cartesian axes, Ry/au): - - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 - The non-local contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 - atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 - The ionic contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The local contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The core correction contribution to forces - atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 - The Hubbard contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The SCF correction term to forces - atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 - - Total force = 0.000000 Total SCF correction = 0.000000 - - - Computing stress (Cartesian axis) and pressure - - total stress (Ry/bohr**3) (kbar) P= 5.48 - 0.00003725 0.00000000 0.00000000 5.48 0.00 0.00 - 0.00000000 0.00003725 0.00000000 0.00 5.48 0.00 - 0.00000000 0.00000000 0.00003725 0.00 0.00 5.48 - - kinetic stress (kbar) 2078.03 0.00 0.00 - 0.00 2078.03 -0.00 - -0.00 -0.00 2078.03 - - local stress (kbar) -77.59 -0.00 -0.00 - -0.00 -77.59 -0.00 - -0.00 -0.00 -77.59 - - nonloc. stress (kbar) 1383.14 0.00 -0.00 - 0.00 1383.14 0.00 - -0.00 0.00 1383.14 - - hartree stress (kbar) 223.16 0.00 0.00 - 0.00 223.16 0.00 - 0.00 0.00 223.16 - - exc-cor stress (kbar) 2685.61 0.00 -0.00 - 0.00 2685.61 0.00 - -0.00 0.00 2685.61 - - corecor stress (kbar) -3591.69 -0.00 -0.00 - -0.00 -3591.69 -0.00 - -0.00 -0.00 -3591.69 - - ewald stress (kbar) -2695.17 0.00 0.00 - 0.00 -2695.17 0.00 - 0.00 0.00 -2695.17 - - hubbard stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - london stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - DFT-D3 stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - XDM stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - dft-nl stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - TS-vdW stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - - - number of scf cycles = 3 - number of bfgs steps = 2 - - enthalpy old = -22.6583647847 Ry - enthalpy new = -22.6603861674 Ry - - CASE: enthalpy_new < enthalpy_old - - new trust radius = 0.0070469312 bohr - Message from routine volume: - axis vectors are left-handed - new conv_thr = 0.0000000100 Ry - - new unit-cell volume = 298.15998 a.u.^3 ( 44.18275 Ang^3 ) - density = 2.11110 g/cm^3 - -CELL_PARAMETERS (angstrom) - 2.805913322 2.805913322 0.000000000 - 2.805913322 -0.000000000 2.805913322 - -0.000000000 2.805913322 2.805913322 - -ATOMIC_POSITIONS (angstrom) -Si -0.000000000 0.000000000 0.000000000 -Si 1.402956661 1.402956661 1.402956661 - - - - Writing output data file aiida.save/ - NEW-OLD atomic charge density approx. for the potential - extrapolated charge 8.04892, renormalised to 8.00000 - - total cpu time spent up to now is 15.1 secs - - Self-consistent Calculation - - iteration # 1 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 2.0 - - total cpu time spent up to now is 15.3 secs - - total energy = -22.66039405 Ry - Harris-Foulkes estimate = -22.68454703 Ry - estimated scf accuracy < 0.00001240 Ry - - iteration # 2 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 1.55E-07, avg # of iterations = 3.7 - - total cpu time spent up to now is 15.5 secs - - total energy = -22.66042369 Ry - Harris-Foulkes estimate = -22.66042658 Ry - estimated scf accuracy < 0.00001098 Ry - - iteration # 3 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 1.37E-07, avg # of iterations = 1.0 - - total cpu time spent up to now is 15.7 secs - - total energy = -22.66042241 Ry - Harris-Foulkes estimate = -22.66042386 Ry - estimated scf accuracy < 0.00000338 Ry - - iteration # 4 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 4.22E-08, avg # of iterations = 2.0 - - total cpu time spent up to now is 15.8 secs - - total energy = -22.66042274 Ry - Harris-Foulkes estimate = -22.66042277 Ry - estimated scf accuracy < 0.00000008 Ry - - iteration # 5 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 9.53E-10, avg # of iterations = 2.0 - - total cpu time spent up to now is 16.1 secs - - total energy = -22.66042276 Ry - Harris-Foulkes estimate = -22.66042276 Ry - estimated scf accuracy < 0.00000001 Ry - - iteration # 6 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 1.80E-10, avg # of iterations = 2.0 - - total cpu time spent up to now is 16.4 secs - - End of self-consistent calculation - - k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): - - -5.8540 5.5033 5.5033 5.5033 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k = 0.3421-0.3421-0.3421 ( 754 PWs) bands (ev): - - -3.7461 -1.0877 4.3635 4.3635 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - k = 0.0000 0.0000-0.6842 ( 740 PWs) bands (ev): - - -2.0405 -2.0405 2.8452 2.8452 - - occupation numbers - 1.0000 1.0000 1.0000 1.0000 - - highest occupied level (ev): 5.5033 - -! total energy = -22.66042276 Ry - Harris-Foulkes estimate = -22.66042276 Ry - estimated scf accuracy < 1.8E-10 Ry - - The total energy is the sum of the following terms: - - one-electron contribution = 4.51408501 Ry - hartree contribution = 1.35400337 Ry - xc contribution = -12.27386360 Ry - ewald contribution = -16.25464754 Ry - - convergence has been achieved in 6 iterations - - Forces acting on atoms (cartesian axes, Ry/au): - - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The non-local contrib. to forces - atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The ionic contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 - atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 - The local contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The core correction contribution to forces - atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 - The Hubbard contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The SCF correction term to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 - - Total force = 0.000000 Total SCF correction = 0.000000 - - - Computing stress (Cartesian axis) and pressure - - total stress (Ry/bohr**3) (kbar) P= 0.45 - 0.00000308 0.00000000 -0.00000000 0.45 0.00 -0.00 - 0.00000000 0.00000308 -0.00000000 0.00 0.45 -0.00 - 0.00000000 -0.00000000 0.00000308 0.00 -0.00 0.45 - - kinetic stress (kbar) 2060.18 0.00 0.00 - -0.00 2060.18 -0.00 - 0.00 -0.00 2060.18 - - local stress (kbar) -82.81 -0.00 -0.00 - -0.00 -82.81 -0.00 - -0.00 -0.00 -82.81 - - nonloc. stress (kbar) 1373.01 0.00 -0.00 - 0.00 1373.01 -0.00 - -0.00 -0.00 1373.01 - - hartree stress (kbar) 222.68 0.00 0.00 - 0.00 222.68 0.00 - 0.00 0.00 222.68 - - exc-cor stress (kbar) 2670.02 0.00 0.00 - 0.00 2670.02 -0.00 - 0.00 -0.00 2670.02 - - corecor stress (kbar) -3569.41 0.00 -0.00 - 0.00 -3569.41 -0.00 - -0.00 -0.00 -3569.41 - - ewald stress (kbar) -2673.22 0.00 0.00 - 0.00 -2673.22 0.00 - 0.00 0.00 -2673.22 - - hubbard stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - london stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - DFT-D3 stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - XDM stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - dft-nl stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - TS-vdW stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - - Message from routine volume: - axis vectors are left-handed - - bfgs converged in 4 scf cycles and 3 bfgs steps - (criteria: energy < 1.0E-04 Ry, force < 1.0E-01Ry/Bohr, cell < 2.0E+00kbar) - - End of BFGS Geometry Optimization - - Final enthalpy = -22.6604227606 Ry -Begin final coordinates - new unit-cell volume = 298.15998 a.u.^3 ( 44.18275 Ang^3 ) - density = 2.11110 g/cm^3 - -CELL_PARAMETERS (angstrom) - 2.805913322 2.805913322 0.000000000 - 2.805913322 -0.000000000 2.805913322 - -0.000000000 2.805913322 2.805913322 - -ATOMIC_POSITIONS (angstrom) -Si -0.000000000 0.000000000 0.000000000 -Si 1.402956661 1.402956661 1.402956661 -End final coordinates - - - - Writing output data file aiida.save/ - - A final scf calculation at the relaxed structure. - The G-vectors are recalculated for the final unit cell - Results may differ from those at the preceding step. - - G-vector sticks info - -------------------- - sticks: dense smooth PW G-vecs: dense smooth PW - Sum 931 463 151 18763 6615 1139 - - - - bravais-lattice index = 0 - lattice parameter (alat) = 7.2558 a.u. - unit-cell volume = 298.1600 (a.u.)^3 - number of atoms/cell = 2 - number of atomic types = 1 - number of electrons = 8.00 - number of Kohn-Sham states= 4 - kinetic-energy cutoff = 30.0000 Ry - charge density cutoff = 240.0000 Ry - convergence threshold = 1.0E-08 - mixing beta = 0.7000 - number of iterations used = 8 plain mixing - Exchange-correlation = PBE ( 1 4 3 4 0 0) - - celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000 - celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 - - crystal axes: (cart. coord. in units of alat) - a(1) = ( 0.730785 0.730785 0.000000 ) - a(2) = ( 0.730785 -0.000000 0.730785 ) - a(3) = ( -0.000000 0.730785 0.730785 ) - - reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 0.684196 0.684196 -0.684196 ) - b(2) = ( 0.684196 -0.684196 0.684196 ) - b(3) = ( -0.684196 0.684196 0.684196 ) - - - PseudoPot. # 1 for Si read from file: - ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF - MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 - Pseudo is Ultrasoft + core correction, Zval = 4.0 - Generated using "atomic" code by A. Dal Corso v.5.1 - Using radial grid of 1141 points, 6 beta functions with: - l(1) = 0 - l(2) = 0 - l(3) = 1 - l(4) = 1 - l(5) = 2 - l(6) = 2 - Q(r) pseudized with 0 coefficients - - - atomic species valence mass pseudopotential - Si 4.00 28.08550 Si( 1.00) - - 48 Sym. Ops., with inversion, found (24 have fractional translation) - - - s frac. trans. - - isym = 1 identity - - cryst. s( 1) = ( 1 0 0 ) - ( 0 1 0 ) - ( 0 0 1 ) - - cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) - ( 0.0000000 1.0000000 0.0000000 ) - ( 0.0000000 0.0000000 1.0000000 ) - - - isym = 2 180 deg rotation - cart. axis [0,0,1] - - cryst. s( 2) = ( -1 0 0 ) - ( -1 0 1 ) - ( -1 1 0 ) + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 3 180 deg rotation - cart. axis [0,1,0] + isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 0 -1 1 ) ( 0 -1 0 ) @@ -1626,326 +1139,326 @@ End final coordinates ( 0.0000000 0.0000000 -1.0000000 ) - isym = 4 180 deg rotation - cart. axis [1,0,0] + isym = 4 180 deg rotation - cart. axis [1,0,0] - cryst. s( 4) = ( 0 1 -1 ) - ( 1 0 -1 ) - ( 0 0 -1 ) + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 5 180 deg rotation - cart. axis [1,1,0] + isym = 5 180 deg rotation - cart. axis [1,1,0] - cryst. s( 5) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) - cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3653923 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653923 ) + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535963 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535963 ) - isym = 6 180 deg rotation - cart. axis [1,-1,0] + isym = 6 180 deg rotation - cart. axis [1,-1,0] - cryst. s( 6) = ( -1 0 0 ) f =( -0.2500000 ) + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) - cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3653923 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653923 ) + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535963 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535963 ) - isym = 7 90 deg rotation - cart. axis [0,0,-1] + isym = 7 90 deg rotation - cart. axis [0,0,-1] - cryst. s( 7) = ( 0 1 -1 ) f =( -0.2500000 ) + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) - cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3653923 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653923 ) + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535963 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535963 ) - isym = 8 90 deg rotation - cart. axis [0,0,1] + isym = 8 90 deg rotation - cart. axis [0,0,1] - cryst. s( 8) = ( 0 -1 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) - cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3653923 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653923 ) + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535963 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535963 ) - isym = 9 180 deg rotation - cart. axis [1,0,1] + isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) - cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3653923 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653923 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535963 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535963 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) - isym = 10 180 deg rotation - cart. axis [-1,0,1] + isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) - cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3653923 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653923 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535963 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535963 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) - isym = 11 90 deg rotation - cart. axis [0,1,0] + isym = 11 90 deg rotation - cart. axis [0,1,0] - cryst. s(11) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) - cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3653923 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653923 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535963 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535963 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) - isym = 12 90 deg rotation - cart. axis [0,-1,0] + isym = 12 90 deg rotation - cart. axis [0,-1,0] - cryst. s(12) = ( 0 0 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) - cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3653923 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653923 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535963 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535963 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) - isym = 13 180 deg rotation - cart. axis [0,1,1] + isym = 13 180 deg rotation - cart. axis [0,1,1] - cryst. s(13) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) - cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3653923 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653923 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653923 ) + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535963 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535963 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535963 ) - isym = 14 180 deg rotation - cart. axis [0,1,-1] + isym = 14 180 deg rotation - cart. axis [0,1,-1] - cryst. s(14) = ( 0 -1 0 ) f =( -0.2500000 ) - ( -1 0 0 ) ( -0.2500000 ) + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) - cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3653923 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653923 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653923 ) + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535963 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535963 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535963 ) - isym = 15 90 deg rotation - cart. axis [-1,0,0] + isym = 15 90 deg rotation - cart. axis [-1,0,0] - cryst. s(15) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) - cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3653923 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653923 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653923 ) + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535963 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535963 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535963 ) - isym = 16 90 deg rotation - cart. axis [1,0,0] + isym = 16 90 deg rotation - cart. axis [1,0,0] - cryst. s(16) = ( 0 1 0 ) f =( -0.2500000 ) - ( 0 1 -1 ) ( -0.2500000 ) + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) - cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3653923 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653923 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653923 ) + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535963 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535963 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535963 ) - isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(17) = ( 0 1 0 ) - ( 0 0 1 ) + cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) + ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 18 120 deg rotation - cart. axis [-1,1,1] + isym = 18 120 deg rotation - cart. axis [-1,1,1] - cryst. s(18) = ( 0 -1 0 ) - ( 1 -1 0 ) + cryst. s(18) = ( 1 -1 0 ) ( 0 -1 1 ) + ( 0 -1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 19 120 deg rotation - cart. axis [1,1,-1] + isym = 19 120 deg rotation - cart. axis [1,1,-1] - cryst. s(19) = ( 1 0 -1 ) - ( 0 0 -1 ) - ( 0 1 -1 ) + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 20 120 deg rotation - cart. axis [1,-1,1] + isym = 20 120 deg rotation - cart. axis [1,-1,1] - cryst. s(20) = ( -1 0 1 ) - ( -1 1 0 ) - ( -1 0 0 ) + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 21 120 deg rotation - cart. axis [1,1,1] + isym = 21 120 deg rotation - cart. axis [1,1,1] - cryst. s(21) = ( 0 0 1 ) + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) ( 1 0 0 ) - ( 0 1 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 22 120 deg rotation - cart. axis [-1,1,-1] + isym = 22 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(22) = ( 0 0 -1 ) - ( 0 1 -1 ) - ( 1 0 -1 ) + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 23 120 deg rotation - cart. axis [1,-1,-1] + isym = 23 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(23) = ( -1 1 0 ) - ( -1 0 0 ) - ( -1 0 1 ) + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 24 120 deg rotation - cart. axis [-1,-1,1] + isym = 24 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(24) = ( 1 -1 0 ) + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) ( 0 -1 1 ) - ( 0 -1 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 25 inversion + isym = 25 inversion cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) - cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3653923 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653923 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653923 ) + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535963 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535963 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535963 ) - isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] - cryst. s(26) = ( 1 0 0 ) f =( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) - cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3653923 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653923 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653923 ) + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535963 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535963 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535963 ) - isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) - cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3653923 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653923 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653923 ) + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535963 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535963 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535963 ) - isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] - cryst. s(28) = ( 0 -1 1 ) f =( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) - cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3653923 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653923 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653923 ) + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535963 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535963 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535963 ) - isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] - cryst. s(29) = ( -1 0 0 ) - ( -1 1 0 ) - ( -1 0 1 ) + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] - cryst. s(30) = ( 1 0 0 ) + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) ( 0 0 1 ) - ( 0 1 0 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) - isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] - cryst. s(31) = ( 0 -1 1 ) + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) ( 1 -1 0 ) - ( 0 -1 0 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] - cryst. s(32) = ( 0 1 -1 ) - ( 0 0 -1 ) - ( 1 0 -1 ) + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) - isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 1 -1 0 ) ( 0 -1 0 ) @@ -1956,7 +1469,7 @@ End final coordinates ( -1.0000000 0.0000000 0.0000000 ) - isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) @@ -1967,66 +1480,66 @@ End final coordinates ( 1.0000000 0.0000000 0.0000000 ) - isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] - cryst. s(35) = ( -1 1 0 ) - ( -1 0 1 ) - ( -1 0 0 ) + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) - isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] - cryst. s(36) = ( 0 0 -1 ) - ( 1 0 -1 ) - ( 0 1 -1 ) + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) - isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] - cryst. s(37) = ( 1 0 -1 ) - ( 0 1 -1 ) - ( 0 0 -1 ) + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) - isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] - cryst. s(38) = ( 0 1 0 ) - ( 1 0 0 ) + cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) + ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] - cryst. s(39) = ( -1 0 1 ) - ( -1 0 0 ) - ( -1 1 0 ) + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) - isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] - cryst. s(40) = ( 0 -1 0 ) - ( 0 -1 1 ) + cryst. s(40) = ( 0 -1 1 ) ( 1 -1 0 ) + ( 0 -1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) @@ -2035,118 +1548,118 @@ End final coordinates isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] - cryst. s(41) = ( 0 -1 0 ) f =( -0.2500000 ) - ( 0 0 -1 ) ( -0.2500000 ) + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) - cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3653923 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653923 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535963 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535963 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) - isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] - cryst. s(42) = ( 0 1 0 ) f =( -0.2500000 ) - ( -1 1 0 ) ( -0.2500000 ) + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) - cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3653923 ) - ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3653923 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535963 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535963 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) - isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] - cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 ) - ( 0 0 1 ) ( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) - cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3653923 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653923 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535963 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535963 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) - isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] - cryst. s(44) = ( 1 0 -1 ) f =( -0.2500000 ) - ( 1 -1 0 ) ( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) - cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3653923 ) - ( 0.0000000 0.0000000 1.0000000 ) ( -0.3653923 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535963 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535963 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) - isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] - cryst. s(45) = ( 0 0 -1 ) f =( -0.2500000 ) + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) - ( 0 -1 0 ) ( -0.2500000 ) - cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3653923 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653923 ) + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535963 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535963 ) - isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] - cryst. s(46) = ( 0 0 1 ) f =( -0.2500000 ) - ( 0 -1 1 ) ( -0.2500000 ) - ( -1 0 1 ) ( -0.2500000 ) + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) - cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3653923 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653923 ) + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535963 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535963 ) - isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] - cryst. s(47) = ( 1 -1 0 ) f =( -0.2500000 ) - ( 1 0 0 ) ( -0.2500000 ) - ( 1 0 -1 ) ( -0.2500000 ) + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) - cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3653923 ) - ( 1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) - ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3653923 ) + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535963 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535963 ) - isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] - cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 ) + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) - ( 0 1 0 ) ( -0.2500000 ) - cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3653923 ) - ( -1.0000000 0.0000000 0.0000000 ) ( -0.3653923 ) - ( 0.0000000 1.0000000 0.0000000 ) ( -0.3653923 ) + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535963 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535963 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535963 ) Cartesian axes site n. atom positions (alat units) - 1 Si tau( 1) = ( -0.0000000 0.0000000 0.0000000 ) - 2 Si tau( 2) = ( 0.3653923 0.3653923 0.3653923 ) + 1 Si tau( 1) = ( -0.0000000 0.0000000 -0.0000000 ) + 2 Si tau( 2) = ( 0.3535963 0.3535963 0.3535963 ) Crystallographic axes site n. atom positions (cryst. coord.) - 1 Si tau( 1) = ( -0.0000000 0.0000000 0.0000000 ) + 1 Si tau( 1) = ( 0.0000000 -0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 3 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( 0.3420980 -0.3420980 -0.3420980), wk = 1.0000000 - k( 3) = ( 0.0000000 0.0000000 -0.6841961), wk = 0.7500000 + k( 2) = ( -0.3535105 -0.3535105 0.3535105), wk = 1.0000000 + k( 3) = ( -0.7070210 0.0000000 0.0000000), wk = 0.7500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 - k( 2) = ( -0.0000000 0.0000000 -0.5000000), wk = 1.0000000 - k( 3) = ( -0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 + k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 + k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 - Dense grid: 18763 G-vectors FFT dimensions: ( 40, 40, 40) + Dense grid: 18883 G-vectors FFT dimensions: ( 40, 40, 40) - Smooth grid: 6615 G-vectors FFT dimensions: ( 27, 27, 27) + Smooth grid: 6615 G-vectors FFT dimensions: ( 32, 32, 32) Dynamical RAM for wfc: 0.05 MB @@ -2154,215 +1667,195 @@ End final coordinates Dynamical RAM for str. fact: 0.29 MB - Dynamical RAM for local pot: 0.13 MB + Dynamical RAM for local pot: 0.14 MB Dynamical RAM for nlocal pot: 0.45 MB - Dynamical RAM for qrad: 2.87 MB + Dynamical RAM for qrad: 2.49 MB - Dynamical RAM for rho,v,vnew: 2.32 MB + Dynamical RAM for rho,v,vnew: 2.33 MB - Dynamical RAM for rhoin: 0.77 MB + Dynamical RAM for rhoin: 0.78 MB - Dynamical RAM for rho*nmix: 4.58 MB + Dynamical RAM for rho*nmix: 4.61 MB - Dynamical RAM for G-vectors: 1.12 MB + Dynamical RAM for G-vectors: 1.13 MB - Dynamical RAM for h,s,v(r/c): 0.01 MB + Dynamical RAM for h,s,v(r/c): 0.00 MB Dynamical RAM for : 0.00 MB - Dynamical RAM for psi: 0.20 MB + Dynamical RAM for psi: 0.10 MB - Dynamical RAM for hpsi: 0.20 MB + Dynamical RAM for hpsi: 0.10 MB - Dynamical RAM for spsi: 0.20 MB + Dynamical RAM for spsi: 0.10 MB Dynamical RAM for wfcinit/wfcrot: 0.20 MB - Dynamical RAM for addusdens: 53.82 MB + Dynamical RAM for addusdens: 54.17 MB - Dynamical RAM for addusforce: 54.55 MB + Dynamical RAM for addusforce: 54.90 MB - Dynamical RAM for addusstress: 57.55 MB + Dynamical RAM for addusstress: 57.91 MB - Estimated static dynamical RAM per process > 15.76 MB + Estimated static dynamical RAM per process > 15.44 MB - Estimated max dynamical RAM per process > 73.31 MB + Estimated max dynamical RAM per process > 73.36 MB Initial potential from superposition of free atoms starting charge 7.99888, renormalised to 8.00000 Starting wfcs are 8 randomized atomic wfcs - total cpu time spent up to now is 19.6 secs + total cpu time spent up to now is 9.7 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 6.7 + ethr = 1.00E-06, avg # of iterations = 10.7 - total cpu time spent up to now is 20.0 secs + total cpu time spent up to now is 9.9 secs - total energy = -22.65665663 Ry - Harris-Foulkes estimate = -22.67915195 Ry - estimated scf accuracy < 0.09533098 Ry + total energy = -22.65666536 Ry + estimated scf accuracy < 0.09518777 Ry iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 1.0 - total cpu time spent up to now is 20.2 secs + total cpu time spent up to now is 10.0 secs - total energy = -22.66007503 Ry - Harris-Foulkes estimate = -22.65998842 Ry - estimated scf accuracy < 0.00431609 Ry + total energy = -22.66008115 Ry + estimated scf accuracy < 0.00431305 Ry iteration # 3 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 5.40E-05, avg # of iterations = 1.0 + ethr = 5.39E-05, avg # of iterations = 1.0 - total cpu time spent up to now is 20.4 secs + total cpu time spent up to now is 10.2 secs - total energy = -22.66040993 Ry - Harris-Foulkes estimate = -22.66038026 Ry - estimated scf accuracy < 0.00004577 Ry + total energy = -22.66041262 Ry + estimated scf accuracy < 0.00004596 Ry iteration # 4 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 5.72E-07, avg # of iterations = 3.7 + ethr = 5.74E-07, avg # of iterations = 4.3 - total cpu time spent up to now is 20.6 secs + total cpu time spent up to now is 10.4 secs - total energy = -22.66052756 Ry - Harris-Foulkes estimate = -22.66053344 Ry - estimated scf accuracy < 0.00001402 Ry + total energy = -22.66052807 Ry + estimated scf accuracy < 0.00001257 Ry iteration # 5 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.75E-07, avg # of iterations = 2.0 + ethr = 1.57E-07, avg # of iterations = 2.0 - total cpu time spent up to now is 20.8 secs - - total energy = -22.66052901 Ry - Harris-Foulkes estimate = -22.66052944 Ry - estimated scf accuracy < 0.00000105 Ry - - iteration # 6 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 1.31E-08, avg # of iterations = 2.7 - - total cpu time spent up to now is 21.0 secs + total cpu time spent up to now is 10.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev): - -5.8539 5.5029 5.5029 5.5029 + -5.8594 5.4902 5.4902 5.4902 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.3421-0.3421-0.3421 ( 832 PWs) bands (ev): + k =-0.3535-0.3535 0.3535 ( 832 PWs) bands (ev): - -3.7461 -1.0878 4.3634 4.3634 + -3.7542 -1.0955 4.3519 4.3519 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.0000 0.0000-0.6842 ( 806 PWs) bands (ev): + k =-0.7070 0.0000 0.0000 ( 806 PWs) bands (ev): - -2.0405 -2.0405 2.8452 2.8452 + -2.0499 -2.0499 2.8357 2.8357 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - highest occupied level (ev): 5.5029 + highest occupied level (ev): 5.4902 -! total energy = -22.66052915 Ry - Harris-Foulkes estimate = -22.66052915 Ry - estimated scf accuracy < 4.5E-09 Ry +! total energy = -22.66052957 Ry + estimated scf accuracy < 0.00000047 Ry The total energy is the sum of the following terms: + one-electron contribution = 4.50616409 Ry + hartree contribution = 1.35505313 Ry + xc contribution = -12.27272170 Ry + ewald contribution = -16.24902510 Ry - one-electron contribution = 4.51399247 Ry - hartree contribution = 1.35399092 Ry - xc contribution = -12.27386501 Ry - ewald contribution = -16.25464753 Ry - - convergence has been achieved in 6 iterations + convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000 The ionic contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The local contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + The local contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + The core correction contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces - atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 - atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure - total stress (Ry/bohr**3) (kbar) P= 0.68 - 0.00000460 0.00000000 0.00000000 0.68 0.00 0.00 - 0.00000000 0.00000460 0.00000000 0.00 0.68 0.00 - 0.00000000 0.00000000 0.00000460 0.00 0.00 0.68 + total stress (Ry/bohr**3) (kbar) P= -0.16 + -0.00000106 0.00000000 0.00000000 -0.16 0.00 0.00 + 0.00000000 -0.00000106 0.00000000 0.00 -0.16 0.00 + 0.00000000 0.00000000 -0.00000106 0.00 0.00 -0.16 - kinetic stress (kbar) 2060.23 0.00 0.00 - 0.00 2060.23 0.00 - 0.00 0.00 2060.23 + kinetic stress (kbar) 2057.30 -0.00 0.00 + -0.00 2057.30 -0.00 + 0.00 -0.00 2057.30 - local stress (kbar) -82.92 -0.00 -0.00 - -0.00 -82.92 -0.00 - -0.00 -0.00 -82.92 + local stress (kbar) -83.82 0.00 0.00 + 0.00 -83.82 0.00 + 0.00 0.00 -83.82 - nonloc. stress (kbar) 1373.23 0.00 0.00 - 0.00 1373.23 0.00 - 0.00 0.00 1373.23 + nonloc. stress (kbar) 1371.48 0.00 0.00 + 0.00 1371.48 0.00 + 0.00 0.00 1371.48 - hartree stress (kbar) 222.68 0.00 -0.00 - 0.00 222.68 -0.00 - -0.00 -0.00 222.68 + hartree stress (kbar) 222.62 -0.00 -0.00 + -0.00 222.62 -0.00 + -0.00 -0.00 222.62 - exc-cor stress (kbar) 2669.98 -0.00 -0.00 - -0.00 2669.98 0.00 - -0.00 0.00 2669.98 + exc-cor stress (kbar) 2667.34 -0.00 -0.00 + -0.00 2667.34 -0.00 + -0.00 -0.00 2667.34 - corecor stress (kbar) -3569.30 0.00 -0.00 - 0.00 -3569.30 -0.00 - -0.00 -0.00 -3569.30 + corecor stress (kbar) -3565.55 0.00 0.00 + 0.00 -3565.55 0.00 + 0.00 0.00 -3565.55 - ewald stress (kbar) -2673.22 0.00 0.00 - 0.00 -2673.22 0.00 - 0.00 0.00 -2673.22 + ewald stress (kbar) -2669.52 -0.00 -0.00 + -0.00 -2669.52 -0.00 + -0.00 -0.00 -2669.52 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - london stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - DFT-D3 stress (kbar) 0.00 0.00 0.00 + DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 @@ -2380,65 +1873,73 @@ End final coordinates - Writing output data file aiida.save/ + Writing output data file ./out/aiida.save/ - init_run : 2.36s CPU 2.41s WALL ( 2 calls) - electrons : 5.13s CPU 6.07s WALL ( 5 calls) - update_pot : 2.90s CPU 2.91s WALL ( 3 calls) - forces : 2.65s CPU 2.73s WALL ( 5 calls) - stress : 6.25s CPU 6.49s WALL ( 5 calls) + init_run : 2.75s CPU 3.00s WALL ( 2 calls) + electrons : 1.68s CPU 1.99s WALL ( 3 calls) + update_pot : 0.80s CPU 0.87s WALL ( 1 calls) + forces : 1.49s CPU 1.67s WALL ( 3 calls) + stress : 3.97s CPU 4.40s WALL ( 3 calls) Called by init_run: - wfcinit : 0.05s CPU 0.05s WALL ( 2 calls) + wfcinit : 0.03s CPU 0.03s WALL ( 2 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 6 calls) - wfcinit:wfcr : 0.04s CPU 0.04s WALL ( 6 calls) - potinit : 0.30s CPU 0.30s WALL ( 2 calls) - hinit0 : 1.89s CPU 1.91s WALL ( 2 calls) + wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 6 calls) + potinit : 0.58s CPU 0.63s WALL ( 2 calls) + hinit0 : 2.02s CPU 2.20s WALL ( 2 calls) Called by electrons: - c_bands : 0.74s CPU 0.76s WALL ( 29 calls) - sum_band : 1.91s CPU 2.35s WALL ( 29 calls) - v_of_rho : 1.07s CPU 1.10s WALL ( 34 calls) - v_h : 0.03s CPU 0.03s WALL ( 34 calls) - v_xc : 1.31s CPU 1.34s WALL ( 44 calls) - newd : 1.68s CPU 2.14s WALL ( 34 calls) - mix_rho : 0.06s CPU 0.06s WALL ( 29 calls) + c_bands : 0.31s CPU 0.34s WALL ( 12 calls) + sum_band : 0.59s CPU 0.67s WALL ( 12 calls) + v_of_rho : 0.40s CPU 0.49s WALL ( 14 calls) + v_h : 0.03s CPU 0.03s WALL ( 14 calls) + v_xc : 0.54s CPU 0.65s WALL ( 20 calls) + newd : 0.57s CPU 0.71s WALL ( 14 calls) + mix_rho : 0.03s CPU 0.04s WALL ( 12 calls) Called by c_bands: - init_us_2 : 0.06s CPU 0.07s WALL ( 210 calls) - cegterg : 0.64s CPU 0.66s WALL ( 87 calls) + init_us_2 : 0.02s CPU 0.03s WALL ( 96 calls) + cegterg : 0.27s CPU 0.29s WALL ( 36 calls) Called by sum_band: - sum_band:bec : 0.00s CPU 0.00s WALL ( 87 calls) - addusdens : 1.45s CPU 1.89s WALL ( 29 calls) + sum_band:wei : 0.00s CPU 0.00s WALL ( 12 calls) + sum_band:loo : 0.04s CPU 0.04s WALL ( 12 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 36 calls) + sum_band:ini : 0.01s CPU 0.01s WALL ( 36 calls) + sum_band:cal : 0.01s CPU 0.01s WALL ( 36 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 36 calls) + addusdens : 0.50s CPU 0.57s WALL ( 12 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 12 calls) + addusd:dgemm : 0.20s CPU 0.24s WALL ( 12 calls) + addusd:qvan2 : 0.21s CPU 0.23s WALL ( 12 calls) Called by *egterg: - h_psi : 0.58s CPU 0.59s WALL ( 298 calls) - s_psi : 0.04s CPU 0.04s WALL ( 298 calls) - g_psi : 0.00s CPU 0.00s WALL ( 205 calls) - cdiaghg : 0.01s CPU 0.01s WALL ( 283 calls) - cegterg:over : 0.02s CPU 0.02s WALL ( 205 calls) - cegterg:upda : 0.01s CPU 0.01s WALL ( 205 calls) - cegterg:last : 0.01s CPU 0.01s WALL ( 102 calls) + cdiaghg : 0.01s CPU 0.01s WALL ( 153 calls) + cegterg:over : 0.01s CPU 0.01s WALL ( 123 calls) + cegterg:upda : 0.01s CPU 0.01s WALL ( 123 calls) + cegterg:last : 0.01s CPU 0.01s WALL ( 106 calls) + h_psi : 0.22s CPU 0.24s WALL ( 165 calls) + s_psi : 0.03s CPU 0.03s WALL ( 165 calls) + g_psi : 0.00s CPU 0.00s WALL ( 123 calls) Called by h_psi: - h_psi:pot : 0.58s CPU 0.59s WALL ( 298 calls) - h_psi:calbec : 0.07s CPU 0.07s WALL ( 298 calls) - vloc_psi : 0.46s CPU 0.47s WALL ( 298 calls) - add_vuspsi : 0.04s CPU 0.04s WALL ( 298 calls) + h_psi:calbec : 0.03s CPU 0.03s WALL ( 165 calls) + vloc_psi : 0.16s CPU 0.17s WALL ( 165 calls) + add_vuspsi : 0.03s CPU 0.03s WALL ( 165 calls) General routines - calbec : 0.10s CPU 0.10s WALL ( 460 calls) - fft : 0.49s CPU 0.50s WALL ( 565 calls) - ffts : 0.02s CPU 0.02s WALL ( 63 calls) - fftw : 0.47s CPU 0.48s WALL ( 2538 calls) - interpolate : 0.04s CPU 0.04s WALL ( 34 calls) + calbec : 0.05s CPU 0.05s WALL ( 246 calls) + fft : 0.32s CPU 0.37s WALL ( 253 calls) + ffts : 0.00s CPU 0.01s WALL ( 26 calls) + fftw : 0.14s CPU 0.15s WALL ( 1292 calls) + interpolate : 0.02s CPU 0.02s WALL ( 14 calls) + Parallel routines - PWSCF : 20.15s CPU 21.66s WALL + PWSCF : 11.22s CPU 12.50s WALL - This run was terminated on: 17:14: 3 4Mar2020 + This run was terminated on: 13:16:33 10Feb2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/parsers/fixtures/pw/vcrelax_success/data-file-schema.xml b/tests/parsers/fixtures/pw/vcrelax_success/data-file-schema.xml new file mode 100644 index 000000000..3d4fe2cc7 --- /dev/null +++ b/tests/parsers/fixtures/pw/vcrelax_success/data-file-schema.xml @@ -0,0 +1,907 @@ + + + + + QEXSD_20.04.20 + XML file generated by PWSCF + This run was terminated on: 13:16:33 10 Feb 2023 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + vc-relax + from_scratch + aiida + ./pseudo/ + ./out/ + false + false + true + low + 10000000 + 50 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + + 2.808500000000000e1 + Si.pbe-n-rrkjus_psl.1.0.0.UPF + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 2.651799352253710e0 2.651799352253710e0 2.651799352253710e0 + + + 0.000000000000000e0 5.303598703940501e0 5.303598703940501e0 + 5.303598703940501e0 0.000000000000000e0 5.303598703940501e0 + 5.303598703940501e0 5.303598703940501e0 0.000000000000000e0 + + + + PBE + + + false + false + false + + + 0.000000000000000e0 + fixed + 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- -F - - -F - - -F - - - - - 0 - - - 1 - - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - -F - - - - -PBE - - -F - - -F - - - - - 4 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - - 0.000000000000000E+000 - - -pbc - - - - -F - - -F - - -F - - - - - 3 - - - - - - - - - 0.000000000000000E+000 - - - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - 1 - - - - - - - - 3 - - - 1 - - -F - - - 8 - - - 4 - - - 8.000000000000000E+000 - - - - - 2.022269043901129E-001 - - - - - - 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 - - - 2.500000000000000E-001 - - - - - - - - 3.420980427477757E-001 -3.420980427477757E-001 -3.420980427477757E-001 - - - 1.000000000000000E+000 - - - - - - - - 0.000000000000000E+000 0.000000000000000E+000 -6.841960854955514E-001 - - - 7.500000000000000E-001 - - - - - - - - - 869 - - - - 869 - - - - - - - - - - - 832 - - - - - - - - - - - 806 - - - - - - - - - - diff --git a/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.in b/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.in index bdd8e6d98..40a31e987 100644 --- a/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.in +++ b/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.in @@ -17,16 +17,16 @@ &IONS / &CELL - press = 10 + press = 1.0000000000d-04 / ATOMIC_SPECIES -Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF +Si 28.085 Si.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS angstrom -Si 0.0000000000 0.0000000000 0.0000000000 -Si 1.3575000000 1.3575000000 1.3575000000 +Si -0.0000000000 -0.0000000000 -0.0000000000 +Si 1.4029824578 1.4029824578 1.4029824578 K_POINTS automatic 2 2 2 0 0 0 CELL_PARAMETERS angstrom - 2.7150000000 2.7150000000 0.0000000000 - 2.7150000000 0.0000000000 2.7150000000 - 0.0000000000 2.7150000000 2.7150000000 + 0.0000000000 2.8059649154 2.8059649154 + 2.8059649154 0.0000000000 2.8059649154 + 2.8059649154 2.8059649154 0.0000000000 diff --git a/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.out b/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.out index d58a1f080..271b57d41 100644 --- a/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.out +++ b/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/aiida.out @@ -1,292 +1,1945 @@ - Program PWSCF v.6.3MaX starts on 4Mar2020 at 14:38:24 + Program PWSCF v.6.6 starts on 10Feb2023 at 14:16:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote ---- OUTPUT REMOVED --- + Parallel version (MPI), running on 1 processors - Writing output data file aiida.save/ + MPI processes distributed on 1 nodes + Fft bands division: nmany = 1 + Reading input from aiida.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 931 463 151 18763 6615 1139 + + + + bravais-lattice index = 0 + lattice parameter (alat) = 7.4989 a.u. + unit-cell volume = 298.1764 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 30.0000 Ry + charge density cutoff = 240.0000 Ry + convergence threshold = 1.0E-06 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 7.498875 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) + + + PseudoPot. # 1 for Si read from file: + ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF + MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 + Pseudo is Ultrasoft + core correction, Zval = 4.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Si 4.00 28.08500 Si( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( 0 -1 1 ) + ( 0 -1 0 ) + ( 1 -1 0 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 9 180 deg rotation - cart. axis [1,0,1] + + cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 10 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 11 90 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 12 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 13 180 deg rotation - cart. axis [0,1,1] + + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 14 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 15 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 16 90 deg rotation - cart. axis [1,0,0] + + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(17) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 18 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(18) = ( 1 -1 0 ) + ( 0 -1 1 ) + ( 0 -1 0 ) + + cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 19 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) + + cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 20 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) + + cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 21 120 deg rotation - cart. axis [1,1,1] + + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 22 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) + + cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 23 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) + + cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 24 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) + ( 0 -1 1 ) + + cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 25 inversion + + cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) + ( 1 -1 0 ) + + cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) + + cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + + cryst. s(33) = ( 1 -1 0 ) + ( 0 -1 0 ) + ( 0 -1 1 ) + + cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(34) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) + + cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) + + cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) + + cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(38) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) + + cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + + cryst. s(40) = ( 0 -1 1 ) + ( 1 -1 0 ) + ( 0 -1 0 ) + + cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( -0.0000000 -0.0000000 -0.0000000 ) + 2 Si tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 3 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( -0.3535534 -0.3535534 0.3535534), wk = 1.0000000 + k( 3) = ( -0.7071068 0.0000000 0.0000000), wk = 0.7500000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 + k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 + + Dense grid: 18763 G-vectors FFT dimensions: ( 40, 40, 40) + + Smooth grid: 6615 G-vectors FFT dimensions: ( 32, 32, 32) + + Dynamical RAM for wfc: 0.05 MB + + Dynamical RAM for wfc (w. buffer): 0.20 MB + + Dynamical RAM for str. fact: 0.29 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.45 MB + + Dynamical RAM for qrad: 2.49 MB + + Dynamical RAM for rho,v,vnew: 2.32 MB + + Dynamical RAM for rhoin: 0.77 MB + + Dynamical RAM for rho*nmix: 4.58 MB + + Dynamical RAM for G-vectors: 1.12 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.10 MB + + Dynamical RAM for hpsi: 0.10 MB + + Dynamical RAM for spsi: 0.10 MB + + Dynamical RAM for wfcinit/wfcrot: 0.20 MB + + Dynamical RAM for addusdens: 53.82 MB + + Dynamical RAM for addusforce: 54.55 MB + + Dynamical RAM for addusstress: 57.55 MB + + Estimated static dynamical RAM per process > 15.25 MB + + Estimated max dynamical RAM per process > 72.79 MB + + Initial potential from superposition of free atoms + + starting charge 7.99888, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 2.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 2.4 secs + + total energy = -22.65433890 Ry + estimated scf accuracy < 0.08447139 Ry + + iteration # 2 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.06E-03, avg # of iterations = 1.3 + + total cpu time spent up to now is 2.6 secs + + total energy = -22.65897564 Ry + estimated scf accuracy < 0.00567878 Ry + + iteration # 3 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.10E-05, avg # of iterations = 2.7 + + total cpu time spent up to now is 2.8 secs + + total energy = -22.66043782 Ry + estimated scf accuracy < 0.00016485 Ry + + iteration # 4 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.06E-06, avg # of iterations = 3.7 + + total cpu time spent up to now is 3.0 secs + + total energy = -22.66051608 Ry + estimated scf accuracy < 0.00008389 Ry + + iteration # 5 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.05E-06, avg # of iterations = 1.7 + + total cpu time spent up to now is 3.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev): + + -5.8528 5.5040 5.5040 5.5040 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.3536 ( 832 PWs) bands (ev): + + -3.7449 -1.0869 4.3644 4.3644 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.0000 0.0000 ( 806 PWs) bands (ev): + + -2.0394 -2.0394 2.8461 2.8461 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 5.5040 + +! total energy = -22.66052729 Ry + estimated scf accuracy < 0.00000025 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 4.51333128 Ry + hartree contribution = 1.35459178 Ry + xc contribution = -12.27410163 Ry + ewald contribution = -16.25434872 Ry + + convergence has been achieved in 5 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The non-local contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The ionic contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + The local contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + The core correction contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= 1.21 + 0.00000825 -0.00000000 -0.00000000 1.21 -0.00 -0.00 + -0.00000000 0.00000825 0.00000000 -0.00 1.21 0.00 + 0.00000000 0.00000000 0.00000825 0.00 0.00 1.21 + + kinetic stress (kbar) 2060.21 0.00 0.00 + 0.00 2060.21 0.00 + 0.00 0.00 2060.21 + + local stress (kbar) -83.08 0.00 0.00 + 0.00 -83.08 0.00 + 0.00 0.00 -83.08 + + nonloc. stress (kbar) 1373.68 0.00 0.00 + 0.00 1373.68 0.00 + 0.00 0.00 1373.68 + + hartree stress (kbar) 222.76 0.00 0.00 + 0.00 222.76 -0.00 + 0.00 -0.00 222.76 + + exc-cor stress (kbar) 2669.82 -0.00 -0.00 + -0.00 2669.82 -0.00 + -0.00 -0.00 2669.82 + + corecor stress (kbar) -3569.16 0.00 0.00 + 0.00 -3569.16 0.00 + 0.00 0.00 -3569.16 + + ewald stress (kbar) -2673.02 -0.00 -0.00 + -0.00 -2673.02 -0.00 + -0.00 -0.00 -2673.02 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + + BFGS Geometry Optimization + + number of scf cycles = 1 + number of bfgs steps = 0 + + enthalpy new = -22.6605270918 Ry + + new trust radius = 0.0007120770 bohr + new conv_thr = 0.0000010000 Ry + + new unit-cell volume = 298.36090 a.u.^3 ( 44.21252 Ang^3 ) + density = 2.10964 g/cm^3 + +CELL_PARAMETERS (angstrom) + -0.000000000 2.806543468 2.806543468 + 2.806543468 0.000000000 2.806543468 + 2.806543468 2.806543468 0.000000000 + +ATOMIC_POSITIONS (angstrom) +Si 0.0000000000 0.0000000000 0.0000000000 +Si 1.4032717339 1.4032717339 1.4032717339 + + + + Writing output data file ./out/aiida.save/ NEW-OLD atomic charge density approx. for the potential - extrapolated charge 8.03700, renormalised to 8.00000 + extrapolated charge 8.00495, renormalised to 8.00000 + + total cpu time spent up to now is 6.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 3.76E-09, avg # of iterations = 7.3 + + total cpu time spent up to now is 6.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev): + + -5.8550 5.4987 5.4987 5.4987 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3535-0.3535 0.3535 ( 832 PWs) bands (ev): + + -3.7481 -1.0907 4.3593 4.3593 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7070 0.0000 0.0000 ( 806 PWs) bands (ev): + + -2.0433 -2.0433 2.8415 2.8415 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 5.4987 + +! total energy = -22.66052935 Ry + estimated scf accuracy < 0.00000043 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 4.50936907 Ry + hartree contribution = 1.35371348 Ry + xc contribution = -12.27261391 Ry + ewald contribution = -16.25099799 Ry + + convergence has been achieved in 1 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The non-local contrib. to forces + atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000 + The ionic contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + The local contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + The core correction contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -0.39 + -0.00000262 -0.00000000 -0.00000000 -0.39 -0.00 -0.00 + 0.00000000 -0.00000262 -0.00000000 0.00 -0.39 -0.00 + -0.00000000 -0.00000000 -0.00000262 -0.00 -0.00 -0.39 + + kinetic stress (kbar) 2057.92 0.00 -0.00 + 0.00 2057.92 -0.00 + -0.00 0.00 2057.92 + + local stress (kbar) -83.31 0.00 0.00 + 0.00 -83.31 0.00 + 0.00 0.00 -83.31 + + nonloc. stress (kbar) 1371.83 0.00 0.00 + 0.00 1371.83 0.00 + 0.00 0.00 1371.83 + + hartree stress (kbar) 222.48 -0.00 -0.00 + -0.00 222.48 -0.00 + -0.00 -0.00 222.48 + + exc-cor stress (kbar) 2668.31 -0.00 -0.00 + -0.00 2668.31 -0.00 + -0.00 -0.00 2668.31 + + corecor stress (kbar) -3566.79 0.00 0.00 + 0.00 -3566.79 0.00 + 0.00 0.00 -3566.79 + + ewald stress (kbar) -2670.82 -0.00 -0.00 + -0.00 -2670.82 -0.00 + -0.00 -0.00 -2670.82 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + + bfgs converged in 2 scf cycles and 1 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar) + + End of BFGS Geometry Optimization + + Final enthalpy = -22.6605291460 Ry + + File ./out/aiida.bfgs deleted, as requested +Begin final coordinates + new unit-cell volume = 298.36090 a.u.^3 ( 44.21252 Ang^3 ) + density = 2.10964 g/cm^3 + +CELL_PARAMETERS (angstrom) + -0.000000000 2.806543468 2.806543468 + 2.806543468 0.000000000 2.806543468 + 2.806543468 2.806543468 0.000000000 + +ATOMIC_POSITIONS (angstrom) +Si 0.0000000000 0.0000000000 0.0000000000 +Si 1.4032717339 1.4032717339 1.4032717339 +End final coordinates + + + + Writing output data file ./out/aiida.save/ + + Final scf calculation at the relaxed structure. + The G-vectors are recalculated for the final unit cell + Results may differ from those at the preceding step. + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 931 463 151 18763 6615 1139 + + - total cpu time spent up to now is 13.3 secs + bravais-lattice index = 0 + lattice parameter (alat) = 7.4989 a.u. + unit-cell volume = 298.3609 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 30.0000 Ry + charge density cutoff = 240.0000 Ry + convergence threshold = 1.0E-06 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) - Self-consistent Calculation + celldm(1)= 7.498875 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 - iteration # 1 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 2.0 + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.000000 0.707253 0.707253 ) + a(2) = ( 0.707253 0.000000 0.707253 ) + a(3) = ( 0.707253 0.707253 0.000000 ) - Threshold (ethr) on eigenvalues was too large: - Diagonalizing with lowered threshold + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.706961 0.706961 0.706961 ) + b(2) = ( 0.706961 -0.706961 0.706961 ) + b(3) = ( 0.706961 0.706961 -0.706961 ) - Davidson diagonalization with overlap - ethr = 8.77E-08, avg # of iterations = 1.0 - total cpu time spent up to now is 13.5 secs + PseudoPot. # 1 for Si read from file: + ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF + MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36 + Pseudo is Ultrasoft + core correction, Zval = 4.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Using radial grid of 1141 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients - total energy = -22.66027943 Ry - Harris-Foulkes estimate = -22.67871680 Ry - estimated scf accuracy < 0.00000700 Ry - iteration # 2 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 8.75E-08, avg # of iterations = 3.3 + atomic species valence mass pseudopotential + Si 4.00 28.08500 Si( 1.00) - total cpu time spent up to now is 13.7 secs + 48 Sym. Ops., with inversion, found (24 have fractional translation) - total energy = -22.66029591 Ry - Harris-Foulkes estimate = -22.66029757 Ry - estimated scf accuracy < 0.00000624 Ry - iteration # 3 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 7.80E-08, avg # of iterations = 1.0 + s frac. trans. - total cpu time spent up to now is 13.8 secs + isym = 1 identity - total energy = -22.66029518 Ry - Harris-Foulkes estimate = -22.66029603 Ry - estimated scf accuracy < 0.00000196 Ry + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) - iteration # 4 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 2.45E-08, avg # of iterations = 2.0 + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) - total cpu time spent up to now is 14.0 secs - total energy = -22.66029539 Ry - Harris-Foulkes estimate = -22.66029542 Ry - estimated scf accuracy < 0.00000006 Ry + isym = 2 180 deg rotation - cart. axis [0,0,1] - iteration # 5 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 7.34E-10, avg # of iterations = 2.3 + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) - total cpu time spent up to now is 14.2 secs + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) - End of self-consistent calculation - k = 0.0000 0.0000 0.0000 ( 749 PWs) bands (ev): + isym = 3 180 deg rotation - cart. axis [0,1,0] - -5.8148 5.6191 5.6191 5.6191 + cryst. s( 3) = ( 0 -1 1 ) + ( 0 -1 0 ) + ( 1 -1 0 ) - occupation numbers - 1.0000 1.0000 1.0000 1.0000 + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) - k = 0.3435-0.3435-0.3435 ( 754 PWs) bands (ev): - -3.6789 -1.0226 4.4685 4.4685 + isym = 4 180 deg rotation - cart. axis [1,0,0] - occupation numbers - 1.0000 1.0000 1.0000 1.0000 + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) - k = 0.0000 0.0000-0.6869 ( 740 PWs) bands (ev): + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) - -1.9601 -1.9601 2.9304 2.9304 - occupation numbers - 1.0000 1.0000 1.0000 1.0000 + isym = 5 180 deg rotation - cart. axis [1,1,0] - highest occupied level (ev): 5.6191 + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) -! total energy = -22.66029541 Ry - Harris-Foulkes estimate = -22.66029541 Ry - estimated scf accuracy < 3.1E-10 Ry + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3536263 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3536263 ) - The total energy is the sum of the following terms: - one-electron contribution = 4.60300797 Ry - hartree contribution = 1.34362169 Ry - xc contribution = -12.28784551 Ry - ewald contribution = -16.31907956 Ry + isym = 6 180 deg rotation - cart. axis [1,-1,0] - convergence has been achieved in 5 iterations + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) - Forces acting on atoms (cartesian axes, Ry/au): + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3536263 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3536263 ) - atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 - The non-local contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The ionic contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 - The local contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 - The core correction contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The Hubbard contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The SCF correction term to forces - atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 - atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 - Total force = 0.000000 Total SCF correction = 0.000000 + isym = 7 90 deg rotation - cart. axis [0,0,-1] + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) - Computing stress (Cartesian axis) and pressure + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3536263 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3536263 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3536263 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3536263 ) + + + isym = 9 180 deg rotation - cart. axis [1,0,1] + + cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3536263 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3536263 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + + + isym = 10 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3536263 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3536263 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + + + isym = 11 90 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3536263 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3536263 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + + + isym = 12 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3536263 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3536263 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + + + isym = 13 180 deg rotation - cart. axis [0,1,1] + + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3536263 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3536263 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3536263 ) + + + isym = 14 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3536263 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3536263 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3536263 ) + + + isym = 15 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3536263 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3536263 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3536263 ) + + + isym = 16 90 deg rotation - cart. axis [1,0,0] + + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3536263 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3536263 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3536263 ) + + + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(17) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 18 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(18) = ( 1 -1 0 ) + ( 0 -1 1 ) + ( 0 -1 0 ) + + cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 19 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) + + cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 20 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) + + cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 21 120 deg rotation - cart. axis [1,1,1] + + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 22 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) + + cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 23 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) + + cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 24 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) + ( 0 -1 1 ) + + cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 25 inversion + + cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3536263 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3536263 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3536263 ) + + + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3536263 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3536263 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3536263 ) + + + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3536263 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3536263 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3536263 ) + + + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3536263 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3536263 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3536263 ) + + + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) - total stress (Ry/bohr**3) (kbar) P= 10.31 - 0.00007012 0.00000000 0.00000000 10.31 0.00 0.00 - 0.00000000 0.00007012 0.00000000 0.00 10.31 0.00 - 0.00000000 0.00000000 0.00007012 0.00 0.00 10.31 + cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) ---- OUTPUT REMOVED --- + + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) + ( 1 -1 0 ) + + cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) + + cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + + cryst. s(33) = ( 1 -1 0 ) + ( 0 -1 0 ) + ( 0 -1 1 ) + + cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(34) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) + + cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) + + cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) + + cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(38) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) + + cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + + cryst. s(40) = ( 0 -1 1 ) + ( 1 -1 0 ) + ( 0 -1 0 ) + + cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3536263 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3536263 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + + + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3536263 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3536263 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + + + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3536263 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3536263 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + + + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3536263 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3536263 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + + + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3536263 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3536263 ) + + + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3536263 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3536263 ) + + + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3536263 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3536263 ) + + + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3536263 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3536263 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3536263 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.3536263 0.3536263 0.3536263 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 3 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( -0.3534805 -0.3534805 0.3534805), wk = 1.0000000 + k( 3) = ( -0.7069610 0.0000000 0.0000000), wk = 0.7500000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000 + k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 + + Dense grid: 18763 G-vectors FFT dimensions: ( 40, 40, 40) + + Smooth grid: 6615 G-vectors FFT dimensions: ( 32, 32, 32) + + Dynamical RAM for wfc: 0.05 MB + + Dynamical RAM for wfc (w. buffer): 0.20 MB + + Dynamical RAM for str. fact: 0.29 MB + + Dynamical RAM for local pot: 0.14 MB + + Dynamical RAM for nlocal pot: 0.45 MB + + Dynamical RAM for qrad: 2.49 MB + + Dynamical RAM for rho,v,vnew: 2.32 MB + + Dynamical RAM for rhoin: 0.77 MB + + Dynamical RAM for rho*nmix: 4.58 MB + + Dynamical RAM for G-vectors: 1.12 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.10 MB + + Dynamical RAM for hpsi: 0.10 MB + + Dynamical RAM for spsi: 0.10 MB + + Dynamical RAM for wfcinit/wfcrot: 0.20 MB + + Dynamical RAM for addusdens: 53.82 MB + + Dynamical RAM for addusforce: 54.55 MB + + Dynamical RAM for addusstress: 57.55 MB + + Estimated static dynamical RAM per process > 15.39 MB + + Estimated max dynamical RAM per process > 72.94 MB Initial potential from superposition of free atoms starting charge 7.99888, renormalised to 8.00000 Starting wfcs are 8 randomized atomic wfcs - total cpu time spent up to now is 17.7 secs + total cpu time spent up to now is 10.4 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 6.7 + ethr = 1.00E-06, avg # of iterations = 10.7 - total cpu time spent up to now is 17.9 secs + total cpu time spent up to now is 10.7 secs - total energy = -22.65637530 Ry - Harris-Foulkes estimate = -22.67970821 Ry - estimated scf accuracy < 0.09700014 Ry + total energy = -22.65666079 Ry + estimated scf accuracy < 0.09523887 Ry iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.21E-03, avg # of iterations = 1.0 + ethr = 1.19E-03, avg # of iterations = 1.0 - total cpu time spent up to now is 18.1 secs + total cpu time spent up to now is 10.8 secs - total energy = -22.65992387 Ry - Harris-Foulkes estimate = -22.65983894 Ry - estimated scf accuracy < 0.00432327 Ry + total energy = -22.66008060 Ry + estimated scf accuracy < 0.00431322 Ry iteration # 3 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 5.40E-05, avg # of iterations = 1.0 + ethr = 5.39E-05, avg # of iterations = 1.0 - total cpu time spent up to now is 18.2 secs + total cpu time spent up to now is 11.0 secs - total energy = -22.66027125 Ry - Harris-Foulkes estimate = -22.66024059 Ry - estimated scf accuracy < 0.00004701 Ry + total energy = -22.66041245 Ry + estimated scf accuracy < 0.00004600 Ry iteration # 4 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 5.88E-07, avg # of iterations = 3.7 + ethr = 5.75E-07, avg # of iterations = 4.3 - total cpu time spent up to now is 18.4 secs + total cpu time spent up to now is 11.2 secs - total energy = -22.66039403 Ry - Harris-Foulkes estimate = -22.66040028 Ry - estimated scf accuracy < 0.00001484 Ry + total energy = -22.66052805 Ry + estimated scf accuracy < 0.00001259 Ry iteration # 5 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap - ethr = 1.86E-07, avg # of iterations = 2.0 - - total cpu time spent up to now is 18.6 secs - - total energy = -22.66039556 Ry - Harris-Foulkes estimate = -22.66039603 Ry - estimated scf accuracy < 0.00000115 Ry - - iteration # 6 ecut= 30.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 1.44E-08, avg # of iterations = 2.7 + ethr = 1.57E-07, avg # of iterations = 2.0 - total cpu time spent up to now is 18.8 secs + total cpu time spent up to now is 11.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev): - -5.8148 5.6186 5.6186 5.6186 + -5.8583 5.4937 5.4937 5.4937 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.3435-0.3435-0.3435 ( 832 PWs) bands (ev): + k =-0.3535-0.3535 0.3535 ( 832 PWs) bands (ev): - -3.6788 -1.0227 4.4684 4.4684 + -3.7522 -1.0935 4.3551 4.3551 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - k = 0.0000 0.0000-0.6869 ( 790 PWs) bands (ev): + k =-0.7070 0.0000 0.0000 ( 806 PWs) bands (ev): - -1.9600 -1.9600 2.9304 2.9304 + -2.0474 -2.0474 2.8383 2.8383 - occupation numbers + occupation numbers 1.0000 1.0000 1.0000 1.0000 - highest occupied level (ev): 5.6186 + highest occupied level (ev): 5.4937 -! total energy = -22.66039571 Ry - Harris-Foulkes estimate = -22.66039571 Ry - estimated scf accuracy < 5.5E-09 Ry +! total energy = -22.66052956 Ry + estimated scf accuracy < 0.00000047 Ry The total energy is the sum of the following terms: + one-electron contribution = 4.50888348 Ry + hartree contribution = 1.35473358 Ry + xc contribution = -12.27314863 Ry + ewald contribution = -16.25099799 Ry - one-electron contribution = 4.60293329 Ry - hartree contribution = 1.34359456 Ry - xc contribution = -12.28784400 Ry - ewald contribution = -16.31907955 Ry - - convergence has been achieved in 6 iterations + convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): - atom 1 type 1 force = -0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 The core correction contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces - atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure - total stress (Ry/bohr**3) (kbar) P= 10.31 - 0.00007012 -0.00000000 -0.00000000 10.31 -0.00 -0.00 - -0.00000000 0.00007012 -0.00000000 -0.00 10.31 -0.00 - -0.00000000 -0.00000000 0.00007012 -0.00 -0.00 10.31 - ---- OUTPUT REMOVED --- - - - Writing output data file aiida.save/ - - ---- OUTPUT REMOVED --- + total stress (Ry/bohr**3) (kbar) P= 0.14 + 0.00000094 -0.00000000 0.00000000 0.14 -0.00 0.00 + -0.00000000 0.00000094 0.00000000 -0.00 0.14 0.00 + 0.00000000 0.00000000 0.00000094 0.00 0.00 0.14 + + kinetic stress (kbar) 2058.35 0.00 0.00 + 0.00 2058.35 0.00 + 0.00 0.00 2058.35 + + local stress (kbar) -83.52 0.00 0.00 + 0.00 -83.52 0.00 + 0.00 0.00 -83.52 + + nonloc. stress (kbar) 1372.08 0.00 0.00 + 0.00 1372.08 0.00 + 0.00 0.00 1372.08 + + hartree stress (kbar) 222.65 -0.00 -0.00 + -0.00 222.65 0.00 + -0.00 0.00 222.65 + + exc-cor stress (kbar) 2668.26 -0.00 -0.00 + -0.00 2668.26 -0.00 + -0.00 -0.00 2668.26 + + corecor stress (kbar) -3566.86 0.00 0.00 + 0.00 -3566.86 0.00 + 0.00 0.00 -3566.86 + + ewald stress (kbar) -2670.82 -0.00 -0.00 + -0.00 -2670.82 -0.00 + -0.00 -0.00 -2670.82 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + + Writing output data file ./out/aiida.save/ + + init_run : 2.83s CPU 3.09s WALL ( 2 calls) + electrons : 1.88s CPU 2.23s WALL ( 3 calls) + update_pot : 0.81s CPU 0.88s WALL ( 1 calls) + forces : 1.71s CPU 1.92s WALL ( 3 calls) + stress : 4.67s CPU 5.20s WALL ( 3 calls) + + Called by init_run: + wfcinit : 0.03s CPU 0.04s WALL ( 2 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 6 calls) + wfcinit:wfcr : 0.02s CPU 0.03s WALL ( 6 calls) + potinit : 0.67s CPU 0.73s WALL ( 2 calls) + hinit0 : 1.97s CPU 2.14s WALL ( 2 calls) + + Called by electrons: + c_bands : 0.34s CPU 0.37s WALL ( 12 calls) + sum_band : 0.60s CPU 0.75s WALL ( 12 calls) + v_of_rho : 0.50s CPU 0.58s WALL ( 14 calls) + v_h : 0.03s CPU 0.03s WALL ( 14 calls) + v_xc : 0.69s CPU 0.79s WALL ( 20 calls) + newd : 0.69s CPU 0.82s WALL ( 14 calls) + mix_rho : 0.03s CPU 0.04s WALL ( 12 calls) + + Called by c_bands: + init_us_2 : 0.02s CPU 0.03s WALL ( 96 calls) + cegterg : 0.29s CPU 0.31s WALL ( 36 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 12 calls) + sum_band:loo : 0.04s CPU 0.05s WALL ( 12 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 36 calls) + sum_band:ini : 0.01s CPU 0.01s WALL ( 36 calls) + sum_band:cal : 0.01s CPU 0.01s WALL ( 36 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 36 calls) + addusdens : 0.50s CPU 0.64s WALL ( 12 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 12 calls) + addusd:dgemm : 0.17s CPU 0.26s WALL ( 12 calls) + addusd:qvan2 : 0.24s CPU 0.26s WALL ( 12 calls) + + Called by *egterg: + cdiaghg : 0.01s CPU 0.01s WALL ( 149 calls) + cegterg:over : 0.01s CPU 0.01s WALL ( 119 calls) + cegterg:upda : 0.01s CPU 0.01s WALL ( 119 calls) + cegterg:last : 0.01s CPU 0.01s WALL ( 103 calls) + h_psi : 0.24s CPU 0.27s WALL ( 161 calls) + s_psi : 0.03s CPU 0.03s WALL ( 161 calls) + g_psi : 0.00s CPU 0.00s WALL ( 119 calls) + + Called by h_psi: + h_psi:calbec : 0.04s CPU 0.04s WALL ( 161 calls) + vloc_psi : 0.17s CPU 0.19s WALL ( 161 calls) + add_vuspsi : 0.03s CPU 0.03s WALL ( 161 calls) + + General routines + calbec : 0.05s CPU 0.06s WALL ( 242 calls) + fft : 0.39s CPU 0.43s WALL ( 253 calls) + ffts : 0.00s CPU 0.01s WALL ( 26 calls) + fftw : 0.15s CPU 0.17s WALL ( 1268 calls) + interpolate : 0.02s CPU 0.02s WALL ( 14 calls) + + Parallel routines + + PWSCF : 12.42s CPU 13.90s WALL + + + This run was terminated on: 14:16:41 10Feb2023 =------------------------------------------------------------------------------= JOB DONE. diff --git a/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/data-file-schema.xml b/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/data-file-schema.xml new file mode 100644 index 000000000..c69cd55c8 --- /dev/null +++ b/tests/parsers/fixtures/pw/vcrelax_success_external_pressure/data-file-schema.xml @@ -0,0 +1,907 @@ + + + + + QEXSD_20.04.20 + XML file generated by PWSCF + This run was terminated on: 14:16:41 10 Feb 2023 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + vc-relax + from_scratch + aiida + ./pseudo/ + ./out/ + false + false + true + low + 10000000 + 50 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + high + 100000 + + + + 2.808500000000000e1 + Si.pbe-n-rrkjus_psl.1.0.0.UPF + + + 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- - 7.500000000000000E-001 - - - - - - - - 4.919317971654928E-001 0.000000000000000E+000 4.919317971654928E-001 - - - 3.750000000000000E-001 - - - - - - - - 0.000000000000000E+000 -9.838635943309856E-001 0.000000000000000E+000 - - - 9.375000000000000E-002 - - - - - - - --4.919317971654927E-001 -9.838635943309856E-001 0.000000000000000E+000 - - - 1.875000000000000E-001 - - - - - - - - - 784 - - - - 749 - - - - - 778 - - - - - 778 - - - - - 769 - - - - - 768 - - - - - 784 - - - - - 774 - - - - - 772 - - - - diff --git a/tests/parsers/fixtures/pw/vcrelax_success_rVV10/aiida.out b/tests/parsers/fixtures/pw/vcrelax_success_rVV10/aiida.out deleted file mode 100644 index 365ac1650..000000000 --- a/tests/parsers/fixtures/pw/vcrelax_success_rVV10/aiida.out +++ /dev/null @@ -1,541 +0,0 @@ - - Program PWSCF v.6.6 starts on 28Sep2020 at 15:41: 7 - - This program is part of the open-source Quantum ESPRESSO suite - for quantum simulation of materials; please cite - "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); - URL http://www.quantum-espresso.org", - in publications or presentations arising from this work. More details at - http://www.quantum-espresso.org/quote - - Parallel version (MPI), running on 1 processors - ---- OUTPUT REMOVED --- - ---------------------------------------------------------------------------------- -Carrying out rVV10 run using the following parameters: -Nqs = 20 Nr_points = 1024 r_max = 100.000 -b_value = 6.30000 beta = 0.00901 - q_mesh = 0.00010000 0.00030000 0.00058939 0.00100810 - 0.00161396 0.00249058 0.00375900 0.00559430 - 0.00824984 0.01209221 0.01765183 0.02569619 - 0.03733578 0.05417739 0.07854596 0.11380545 - 0.16482331 0.23864234 0.34545298 0.50000000 - -Gradients computed in Reciprocal space - ---------------------------------------------------------------------------------- - - - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.043707370328371 - - ---------------------------------------------------------------- - - Starting wfcs are 8 randomized atomic wfcs - - total cpu time spent up to now is 1.8 secs - - Self-consistent Calculation - - iteration # 1 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 1.00E-02, avg # of iterations = 3.6 - - Threshold (ethr) on eigenvalues was too large: - Diagonalizing with lowered threshold - - Davidson diagonalization with overlap - ethr = 7.48E-04, avg # of iterations = 1.2 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.048201138779587 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 2.3 secs - - total energy = -22.94763824 Ry - estimated scf accuracy < 0.06417234 Ry - - iteration # 2 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 8.02E-04, avg # of iterations = 1.0 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049265681051259 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 2.6 secs - - total energy = -22.95088038 Ry - estimated scf accuracy < 0.00264582 Ry - - iteration # 3 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 3.31E-05, avg # of iterations = 4.0 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049280927418975 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 3.0 secs - - total energy = -22.95111918 Ry - estimated scf accuracy < 0.00007765 Ry - - iteration # 4 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 9.71E-07, avg # of iterations = 3.8 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049295808958870 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 3.3 secs - - total energy = -22.95113377 Ry - estimated scf accuracy < 0.00000036 Ry - - iteration # 5 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 4.53E-09, avg # of iterations = 3.1 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049292885778802 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 3.7 secs - - total energy = -22.95113416 Ry - estimated scf accuracy < 0.00000001 Ry - - iteration # 6 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 1.42E-10, avg # of iterations = 2.5 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049293208518957 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 4.0 secs - - total energy = -22.95113416 Ry - estimated scf accuracy < 1.6E-10 Ry - - iteration # 7 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 2.02E-12, avg # of iterations = 3.4 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049293235869603 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 4.4 secs - - total energy = -22.95113416 Ry - estimated scf accuracy < 4.2E-12 Ry - - iteration # 8 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 1.00E-13, avg # of iterations = 1.8 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049293218775801 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 4.7 secs - - End of self-consistent calculation - ---- OUTPUT REMOVED --- - - the Fermi energy is 6.1375 ev - -! total energy = -22.95113416 Ry - estimated scf accuracy < 3.1E-13 Ry - smearing contrib. (-TS) = 0.00015206 Ry - internal energy E=F+TS = -22.95128622 Ry - - The total energy is F=E-TS. E is the sum of the following terms: - one-electron contribution = 4.87894177 Ry - hartree contribution = 1.17636618 Ry - xc contribution = -12.41239170 Ry - ewald contribution = -16.59420247 Ry - - convergence has been achieved in 8 iterations - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049293218775801 - - ---------------------------------------------------------------- - - - Forces acting on atoms (cartesian axes, Ry/au): - - atom 1 type 1 force = 0.00000000 0.00000000 -0.00000001 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000001 - The non-local contrib. to forces - atom 1 type 1 force = 0.00000000 -0.00000000 0.00000002 - atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000002 - The ionic contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000001 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000001 - The local contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 -0.00000010 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000010 - The core correction contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 - atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 - The Hubbard contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The SCF correction term to forces - atom 1 type 1 force = -0.00000000 0.00000000 0.00000008 - atom 2 type 1 force = 0.00000000 0.00000000 -0.00000008 - - Total force = 0.000000 Total SCF correction = 0.000000 - SCF correction compared to forces is large: reduce conv_thr to get better values - - - Computing stress (Cartesian axis) and pressure - - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049293218775801 - - ---------------------------------------------------------------- - - total stress (Ry/bohr**3) (kbar) P= 0.35 - 0.00000239 -0.00000000 -0.00000000 0.35 -0.00 -0.00 - -0.00000000 0.00000239 -0.00000000 -0.00 0.35 -0.00 - -0.00000000 -0.00000000 0.00000239 -0.00 -0.00 0.35 - - kinetic stress (kbar) 2125.00 -0.00 -0.00 - -0.00 2125.00 -0.00 - -0.00 -0.00 2125.00 - - local stress (kbar) 4.78 0.00 0.00 - 0.00 4.78 -0.00 - 0.00 -0.00 4.78 - - nonloc. stress (kbar) 1543.16 -0.00 -0.00 - -0.00 1543.16 -0.00 - -0.00 -0.00 1543.16 - - hartree stress (kbar) 205.84 -0.00 -0.00 - -0.00 205.84 0.00 - -0.00 0.00 205.84 - - exc-cor stress (kbar) 2855.91 -0.00 -0.00 - -0.00 2855.91 0.00 - -0.00 0.00 2855.91 - - corecor stress (kbar) -3837.44 0.00 0.00 - 0.00 -3837.44 0.00 - 0.00 0.00 -3837.44 - - ewald stress (kbar) -2903.69 -0.00 -0.00 - -0.00 -2903.69 -0.00 - -0.00 -0.00 -2903.69 - - hubbard stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - DFT-D stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - XDM stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - - dft-nl stress (kbar) 6.78 -0.00 -0.00 - -0.00 6.78 -0.00 - -0.00 -0.00 6.78 - - TS-vdW stress (kbar) 0.00 0.00 0.00 - 0.00 0.00 0.00 - 0.00 0.00 0.00 - ---- OUTPUT REMOVED --- - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.043707370328371 - - ---------------------------------------------------------------- - - Starting wfcs are 8 randomized atomic wfcs - - total cpu time spent up to now is 6.9 secs - - Self-consistent Calculation - - iteration # 1 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 1.00E-06, avg # of iterations = 14.2 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.048216262876071 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 7.5 secs - - total energy = -22.94778759 Ry - estimated scf accuracy < 0.06567436 Ry - - iteration # 2 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 8.21E-04, avg # of iterations = 1.0 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049235752383134 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 7.8 secs - - total energy = -22.95096304 Ry - estimated scf accuracy < 0.00255238 Ry - - iteration # 3 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 3.19E-05, avg # of iterations = 1.4 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049304307269726 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 8.1 secs - - total energy = -22.95111691 Ry - estimated scf accuracy < 0.00005747 Ry - - iteration # 4 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 7.18E-07, avg # of iterations = 3.5 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049287891683153 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 8.5 secs - - total energy = -22.95113371 Ry - estimated scf accuracy < 0.00000080 Ry - - iteration # 5 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 9.99E-09, avg # of iterations = 2.5 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049293654742291 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 8.8 secs - - total energy = -22.95113415 Ry - estimated scf accuracy < 0.00000002 Ry - - iteration # 6 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 2.25E-10, avg # of iterations = 3.1 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049293113721793 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 9.1 secs - - total energy = -22.95113416 Ry - estimated scf accuracy < 1.7E-10 Ry - - iteration # 7 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 2.13E-12, avg # of iterations = 3.6 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049293144469365 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 9.5 secs - - total energy = -22.95113416 Ry - estimated scf accuracy < 8.0E-12 Ry - - iteration # 8 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 1.00E-13, avg # of iterations = 2.3 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049293221230341 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 9.8 secs - - total energy = -22.95113416 Ry - estimated scf accuracy < 5.3E-12 Ry - - iteration # 9 ecut= 35.00 Ry beta= 0.70 - Davidson diagonalization with overlap - ethr = 1.00E-13, avg # of iterations = 1.1 - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049293215966519 - - ---------------------------------------------------------------- - - - total cpu time spent up to now is 10.1 secs - - End of self-consistent calculation - ---- OUTPUT REMOVED --- - - the Fermi energy is 6.1375 ev - -! total energy = -22.95113416 Ry - estimated scf accuracy < 7.3E-14 Ry - smearing contrib. (-TS) = 0.00015206 Ry - internal energy E=F+TS = -22.95128622 Ry - - The total energy is F=E-TS. E is the sum of the following terms: - one-electron contribution = 4.87894181 Ry - hartree contribution = 1.17636610 Ry - xc contribution = -12.41239165 Ry - ewald contribution = -16.59420247 Ry - - convergence has been achieved in 9 iterations - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049293215966519 - - ---------------------------------------------------------------- - - - Forces acting on atoms (cartesian axes, Ry/au): - - atom 1 type 1 force = 0.00000000 0.00000000 -0.00000001 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000001 - The non-local contrib. to forces - atom 1 type 1 force = -0.00000000 0.00000000 -0.00000001 - atom 2 type 1 force = -0.00000000 0.00000000 0.00000001 - The ionic contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000001 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000001 - The local contribution to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000001 - atom 2 type 1 force = 0.00000000 0.00000000 -0.00000001 - The core correction contribution to forces - atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 - atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 - The Hubbard contrib. to forces - atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 - atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 - The SCF correction term to forces - atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 - atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000 - - Total force = 0.000000 Total SCF correction = 0.000000 - SCF correction compared to forces is large: reduce conv_thr to get better values - - - Computing stress (Cartesian axis) and pressure - - - - ---------------------------------------------------------------- - - Non-local correlation energy = 0.049293215966519 - - ---------------------------------------------------------------- - - total stress (Ry/bohr**3) (kbar) P= 0.35 - 0.00000239 -0.00000000 -0.00000000 0.35 -0.00 -0.00 - -0.00000000 0.00000239 -0.00000000 -0.00 0.35 -0.00 - -0.00000000 -0.00000000 0.00000239 -0.00 -0.00 0.35 - - --- OUTPUT REMOVED --- - - This run was terminated on: 15:41:18 28Sep2020 - -=------------------------------------------------------------------------------= - JOB DONE. -=------------------------------------------------------------------------------= diff --git a/tests/parsers/fixtures/pw/vcrelax_success_rVV10/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_success_rVV10/data-file.xml deleted file mode 100644 index f6251bf95..000000000 --- a/tests/parsers/fixtures/pw/vcrelax_success_rVV10/data-file.xml +++ /dev/null @@ -1,583 +0,0 @@ - - - - - QEXSD_20.04.20 - XML file generated by PWSCF - This run was terminated on: 15:41:18 28 Sep 2020 - - - - 1 - 1 - 1 - 1 - 1 - 1 - - - - - vc-relax - from_scratch - aiida - ./pseudo/ - ./out/ - true - true - true - low - 68400 - 50 - 5.000000000000000e-5 - 5.000000000000000e-4 - 5.000000000000000e-1 - high - 100000 - - - - 2.808500000000000e1 - 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3.915203885651071e-1 4.016384085628459e-1 4.358192967581280e-1 - - - 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000014879e0 6.271169090311468e-35 - 5.520948362159762e-88 5.520948362159762e-88 5.520948362159762e-88 - - - - 0.000000000000000e0 -5.773502691722014e-1 2.041241454841721e-1 - 978 - - -1.313395710739253e-1 -3.291650528674789e-2 1.739587479074056e-1 1.739587482580835e-1 2.683535443926548e-1 - 3.417326815275248e-1 3.417326815713639e-1 4.980013999112810e-1 - - - 1.000000000000000e0 1.000000000000000e0 1.000000000833009e0 1.000000000833009e0 7.137236762075835e-12 - 4.195240438983527e-67 4.195239985609177e-67 5.520948362159762e-88 - - - - 0.000000000000000e0 -5.773502691722014e-1 5.103103636922384e-1 - 977 - - -1.172187098891597e-1 -1.427750406439863e-2 9.173146436862469e-2 1.388704572359189e-1 2.745713183154782e-1 - 3.795308027084717e-1 4.216343091303840e-1 4.327771729505089e-1 - - - 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 9.727784196983007e-15 - 5.520948362159762e-88 5.520948362159762e-88 5.520948362159762e-88 - - - - 0.000000000000000e0 -5.773502691722014e-1 -4.082482909319606e-1 - 982 - - -6.626551958073323e-2 -6.626551935449900e-2 1.159997022693944e-1 1.159997026809919e-1 2.459759463780509e-1 - 2.459759472211656e-1 5.772465715047511e-1 5.772465936181344e-1 - - - 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 2.577026589749509e-4 - 2.577025380925604e-4 5.520948362159762e-88 5.520948362159762e-88 - - - - 2.500000000000000e-1 -7.216878364689652e-1 1.020620727485562e-1 - 977 - - -1.172187098698451e-1 -1.427750408317227e-2 9.173146402749438e-2 1.388704575944652e-1 2.745713191184713e-1 - 3.795308015502551e-1 4.216343083855316e-1 4.327771703179462e-1 - - - 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 9.727776433671565e-15 - 5.520948362159762e-88 5.520948362159762e-88 5.520948362159762e-88 - - - - 2.500000000000000e-1 -7.216878364689652e-1 4.082482909566226e-1 - 983 - - -1.410328205368070e-1 1.766353731817321e-2 8.453031540247515e-2 1.696309434834164e-1 3.067011975857832e-1 - 3.915203888090936e-1 4.016384080295614e-1 4.358193297708656e-1 - - - 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000014879e0 6.271159944154653e-35 - 5.520948362159762e-88 5.520948362159762e-88 5.520948362159762e-88 - - - - 2.500000000000000e-1 -7.216878364689652e-1 -2.041241454595102e-1 - 992 - - -6.087412244164061e-2 -6.087412226265874e-2 8.143731034047814e-2 8.143731063706696e-2 3.738144387249485e-1 - 3.738144392610355e-1 3.968783024689104e-1 3.968783035415720e-1 - - - 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 5.520948362159762e-88 - 5.520948362159762e-88 5.520948362159762e-88 5.520948362159762e-88 - - - - - 0.000000000000000e0 0.000000000000000e0 -2.985284751956834e-9 - 0.000000000000000e0 0.000000000000000e0 2.985284751956834e-9 - - - 1.194217009945279e-6 -1.773824634404434e-17 -1.254275800382327e-17 - -1.773824634404434e-17 1.194217009873197e-6 -2.508578070544256e-17 - -1.254275800382327e-17 -2.508558510522399e-17 1.194266461970547e-6 - - - 0 - - - 1.037349000000000e1 - 1.150599002838135e1 - - - 5.367832999999999e0 - 6.219066143035889e0 - - - - diff --git a/tests/parsers/test_pw.py b/tests/parsers/test_pw.py index 7f5cbaa55..5aaec4765 100644 --- a/tests/parsers/test_pw.py +++ b/tests/parsers/test_pw.py @@ -47,12 +47,12 @@ def test_pw_default(fixture_localhost, generate_calc_job_node, generate_parser, assert calcfunction.is_finished, calcfunction.exception assert calcfunction.is_finished_ok, calcfunction.exit_message assert not orm.Log.collection.get_logs_for(node), [log.message for log in orm.Log.collection.get_logs_for(node)] - assert 'output_kpoints' in results + assert 'output_band' in results assert 'output_parameters' in results assert 'output_trajectory' in results data_regression.check({ - 'output_kpoints': results['output_kpoints'].base.attributes.all, + 'output_band': results['output_band'].base.attributes.all, 'output_parameters': results['output_parameters'].get_dict(), 'output_trajectory': results['output_trajectory'].base.attributes.all, }) @@ -462,7 +462,7 @@ def test_pw_failed_interrupted_stdout( assert calcfunction.is_failed, calcfunction.exit_status assert calcfunction.exit_status == node.process_class.exit_codes.ERROR_OUTPUT_STDOUT_INCOMPLETE.status assert orm.Log.collection.get_logs_for(node) - assert 'output_kpoints' in results + assert 'output_band' in results assert 'output_parameters' in results assert 'output_trajectory' in results data_regression.check(results['output_parameters'].get_dict()) @@ -768,12 +768,12 @@ def test_pw_relax_success(fixture_localhost, generate_calc_job_node, generate_pa assert calcfunction.is_finished, calcfunction.exception assert calcfunction.is_finished_ok, calcfunction.exit_message assert not orm.Log.collection.get_logs_for(node), [log.message for log in orm.Log.collection.get_logs_for(node)] - assert 'output_kpoints' in results + assert 'output_band' in results assert 'output_parameters' in results assert 'output_structure' in results assert 'output_trajectory' in results data_regression.check({ - 'output_kpoints': results['output_kpoints'].base.attributes.all, + 'output_band': results['output_band'].base.attributes.all, 'output_parameters': results['output_parameters'].get_dict(), 'output_structure': results['output_structure'].base.attributes.all, 'output_trajectory': results['output_trajectory'].base.attributes.all, @@ -795,7 +795,7 @@ def test_pw_relax_failed_electronic(fixture_localhost, generate_calc_job_node, g assert calcfunction.is_failed assert calcfunction.exit_status == expected_exit_status assert orm.Log.collection.get_logs_for(node) - assert 'output_kpoints' in results + assert 'output_band' in results assert 'output_parameters' in results assert 'output_structure' in results assert 'output_trajectory' in results @@ -818,7 +818,7 @@ def test_pw_relax_failed_not_converged_nstep( assert calcfunction.is_failed assert calcfunction.exit_status == expected_exit_status assert orm.Log.collection.get_logs_for(node) - assert 'output_kpoints' in results + assert 'output_band' in results assert 'output_parameters' in results assert 'output_structure' in results assert 'output_trajectory' in results @@ -840,12 +840,12 @@ def test_pw_vcrelax_success( assert calcfunction.is_finished, calcfunction.exception assert calcfunction.is_finished_ok, calcfunction.exit_message assert not orm.Log.collection.get_logs_for(node), [log.message for log in orm.Log.collection.get_logs_for(node)] - assert 'output_kpoints' in results + assert 'output_band' in results assert 'output_parameters' in results assert 'output_structure' in results assert 'output_trajectory' in results data_regression.check({ - 'output_kpoints': results['output_kpoints'].base.attributes.all, + 'output_band': results['output_band'].base.attributes.all, 'output_parameters': results['output_parameters'].get_dict(), 'output_structure': results['output_structure'].base.attributes.all, 'output_trajectory': results['output_trajectory'].base.attributes.all, @@ -883,15 +883,15 @@ def test_pw_vcrelax_success_fractional( }) -def test_pw_vcrelax_success_rVV10( +def test_pw_scf_success_rVV10( fixture_localhost, generate_calc_job_node, generate_parser, generate_inputs, data_regression ): - """Test a `vc-relax` rVV10 run that successfully converges.""" - name = 'vcrelax_success_rVV10' + """Test a `scf` rVV10 run that successfully converges.""" + name = 'scf_success_rVV10' entry_point_calc_job = 'quantumespresso.pw' entry_point_parser = 'quantumespresso.pw' - inputs = generate_inputs(calculation_type='vc-relax') + inputs = generate_inputs(calculation_type='scf') node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, name, inputs) parser = generate_parser(entry_point_parser) results, calcfunction = parser.parse_from_node(node, store_provenance=False) @@ -903,7 +903,6 @@ def test_pw_vcrelax_success_rVV10( assert 'output_trajectory' in results data_regression.check({ 'energy_vdw': results['output_parameters']['energy_vdw'], - 'array|stress': results['output_trajectory'].base.attributes.all['array|stress'], }) @@ -923,7 +922,7 @@ def test_pw_vcrelax_success_external_pressure( assert calcfunction.is_finished, calcfunction.exception assert calcfunction.is_finished_ok, calcfunction.exit_message assert not orm.Log.collection.get_logs_for(node), [log.message for log in orm.Log.collection.get_logs_for(node)] - assert 'output_kpoints' in results + assert 'output_band' in results assert 'output_parameters' in results assert 'output_structure' in results assert 'output_trajectory' in results @@ -1010,7 +1009,7 @@ def test_pw_vcrelax_failed_bfgs_history(fixture_localhost, generate_calc_job_nod assert calcfunction.is_failed assert calcfunction.exit_status == expected_exit_status assert orm.Log.collection.get_logs_for(node) - assert 'output_kpoints' in results + assert 'output_band' in results assert 'output_parameters' in results assert 'output_structure' in results assert 'output_trajectory' in results @@ -1037,7 +1036,7 @@ def test_pw_vcrelax_failed_bfgs_history_already_converged( assert calcfunction.is_finished_ok, calcfunction.exit_status assert not orm.Log.collection.get_logs_for(node), [log.message for log in orm.Log.collection.get_logs_for(node)] - assert 'output_kpoints' in results + assert 'output_band' in results assert 'output_parameters' in results assert 'output_structure' in results assert 'output_trajectory' in results @@ -1060,7 +1059,7 @@ def test_pw_vcrelax_failed_bfgs_history_final_scf( assert calcfunction.is_failed assert calcfunction.exit_status == expected_exit_status assert orm.Log.collection.get_logs_for(node) - assert 'output_kpoints' in results + assert 'output_band' in results assert 'output_parameters' in results assert 'output_structure' in results assert 'output_trajectory' in results @@ -1081,7 +1080,7 @@ def test_pw_vcrelax_failed_electronic(fixture_localhost, generate_calc_job_node, assert calcfunction.is_failed assert calcfunction.exit_status == expected_exit_status assert orm.Log.collection.get_logs_for(node) - assert 'output_kpoints' in results + assert 'output_band' in results assert 'output_parameters' in results assert 'output_structure' in results assert 'output_trajectory' in results @@ -1104,7 +1103,7 @@ def test_pw_vcrelax_failed_electronic_final_scf( assert calcfunction.is_failed assert calcfunction.exit_status == expected_exit_status assert orm.Log.collection.get_logs_for(node) - assert 'output_kpoints' in results + assert 'output_band' in results assert 'output_parameters' in results assert 'output_structure' in results assert 'output_trajectory' in results @@ -1127,7 +1126,7 @@ def test_pw_vcrelax_failed_not_converged_final_scf( assert calcfunction.is_failed assert calcfunction.exit_status == expected_exit_status assert orm.Log.collection.get_logs_for(node) - assert 'output_kpoints' in results + assert 'output_band' in results assert 'output_parameters' in results assert 'output_structure' in results assert 'output_trajectory' in results @@ -1150,7 +1149,7 @@ def test_pw_vcrelax_failed_not_converged_nstep( assert calcfunction.is_failed assert calcfunction.exit_status == expected_exit_status assert orm.Log.collection.get_logs_for(node) - assert 'output_kpoints' in results + assert 'output_band' in results assert 'output_parameters' in results assert 'output_structure' in results diff --git a/tests/parsers/test_pw/test_pw_default.yml b/tests/parsers/test_pw/test_pw_default.yml index 987b31aa0..782a6b32f 100644 --- a/tests/parsers/test_pw/test_pw_default.yml +++ b/tests/parsers/test_pw/test_pw_default.yml @@ -1,7 +1,13 @@ -output_kpoints: +output_band: + array|bands: + - 3 + - 4 array|kpoints: - 3 - 3 + array|occupations: + - 3 + - 4 array|weights: - 3 cell: @@ -14,48 +20,57 @@ output_kpoints: - - 0.0 - 2.715 - 2.715 + label_numbers: [] + labels: [] pbc1: true pbc2: true pbc3: true + units: eV output_parameters: beta_real_space: false charge_density: ./charge-density.dat constraint_mag: 0 + convergence_info: + scf_conv: + convergence_achieved: true + n_scf_steps: 6 + scf_error: 2.157273144880249e-07 creator_name: pwscf - creator_version: '6.1' + creator_version: '6.6' dft_exchange_correlation: PBE + do_magnetization: false do_not_use_time_reversal: false - energy: -308.19187541409156 - energy_accuracy: 7.3470735316620004e-06 + energy: -308.19211637089194 + energy_accuracy: 5.850447441879e-06 energy_accuracy_units: eV - energy_ewald: -228.56124874864287 + energy_ewald: -228.56124983709822 energy_ewald_units: eV - energy_hartree: 17.268075769566853 + energy_hartree: 17.261456192371742 energy_hartree_units: eV - energy_one_electron: 71.73308779934625 + energy_one_electron: 71.73635575044175 energy_one_electron_units: eV - energy_threshold: 3.84e-06 + energy_threshold: 1.58e-08 energy_units: eV - energy_xc: -168.63179023436172 + energy_xc: -168.62867861266415 energy_xc_units: eV - estimated_ram_per_process: 10.86 + estimated_ram_per_process: 60.43 estimated_ram_per_process_units: MB - estimated_ram_total: 11.35 - estimated_ram_total_units: GB - fermi_energy: 6.5091589497144975 + exit_status: 0 + fermi_energy: 6.5084015165558915 fermi_energy_units: eV fft_grid: - 36 - 36 - 36 - format_name: qexml - format_version: 1.4.0 + format_name: QEXSD + format_version: 20.04.20 has_dipole_correction: false has_electric_field: false - init_wall_time_seconds: 0.9 + init_wall_time_seconds: 0.6 inversion_symmetry: true + lattice_symmetries: [] lda_plus_u_calculation: false - lkpoint_dir: true + lkpoint_dir: false lsda: false magnetization_angle1: - 0.0 @@ -80,15 +95,15 @@ output_parameters: number_of_species: 1 number_of_spin_components: 1 number_of_symmetries: 48 - pp_check_flag: true + occupations: fixed q_real_space: false rho_cutoff: 3265.366014072 rho_cutoff_units: eV - scf_iterations: 5 + scf_iterations: 6 smooth_fft_grid: - - 25 - - 25 - - 25 + - 32 + - 32 + - 32 spin_orbit_calculation: false spin_orbit_domag: false starting_magnetization: @@ -192,10 +207,10 @@ output_parameters: t_rev: '0' symmetries_units: crystal time_reversal_flag: true - total_number_of_scf_iterations: 5 - volume: 40.02575174999999 - wall_time: ' 1.86s ' - wall_time_seconds: 1.86 + total_number_of_scf_iterations: 6 + volume: 40.02575122514992 + wall_time: ' 1.46s ' + wall_time_seconds: 1.46 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_trajectory: @@ -224,7 +239,7 @@ output_trajectory: - 2 - 3 array|scf_accuracy: - - 5 + - 6 array|scf_iterations: - 1 array|steps: diff --git a/tests/parsers/test_pw/test_pw_failed_interrupted_stdout.yml b/tests/parsers/test_pw/test_pw_failed_interrupted_stdout.yml index cf7006368..2a742b347 100644 --- a/tests/parsers/test_pw/test_pw_failed_interrupted_stdout.yml +++ b/tests/parsers/test_pw/test_pw_failed_interrupted_stdout.yml @@ -1,9 +1,15 @@ beta_real_space: false charge_density: ./charge-density.dat constraint_mag: 0 +convergence_info: + scf_conv: + convergence_achieved: true + n_scf_steps: 6 + scf_error: 2.157273144880249e-07 creator_name: pwscf -creator_version: '6.1' +creator_version: '6.6' dft_exchange_correlation: PBE +do_magnetization: false do_not_use_time_reversal: false energy: -308.19187541409156 energy_accuracy: 7.3470735316620004e-06 @@ -20,20 +26,22 @@ energy_xc: -168.63179023436172 energy_xc_units: eV estimated_ram_per_process: 10.86 estimated_ram_per_process_units: MB -fermi_energy: 6.5091589497144975 +exit_status: 0 +fermi_energy: 6.5084015165558915 fermi_energy_units: eV fft_grid: - 36 - 36 - 36 -format_name: qexml -format_version: 1.4.0 +format_name: QEXSD +format_version: 20.04.20 has_dipole_correction: false has_electric_field: false init_wall_time_seconds: 0.9 -inversion_symmetry: true +inversion_symmetry: false +lattice_symmetries: [] lda_plus_u_calculation: false -lkpoint_dir: true +lkpoint_dir: false lsda: false magnetization_angle1: - 0.0 @@ -52,125 +60,29 @@ non_colinear_calculation: false number_of_atomic_wfc: 8 number_of_atoms: 2 number_of_bands: 4 -number_of_bravais_symmetries: 48 +number_of_bravais_symmetries: null number_of_electrons: 8.0 number_of_k_points: 3 number_of_species: 1 number_of_spin_components: 1 -number_of_symmetries: 48 -pp_check_flag: true +number_of_symmetries: null +occupations: fixed q_real_space: false rho_cutoff: 3265.366014072 rho_cutoff_units: eV scf_iterations: 5 smooth_fft_grid: -- 25 -- 25 -- 25 +- 32 +- 32 +- 32 spin_orbit_calculation: false spin_orbit_domag: false starting_magnetization: - 0.0 -symmetries: -- symmetry_number: 0 - t_rev: '0' -- symmetry_number: 1 - t_rev: '0' -- symmetry_number: 2 - t_rev: '0' -- symmetry_number: 3 - t_rev: '0' -- symmetry_number: 4 - t_rev: '0' -- symmetry_number: 5 - t_rev: '0' -- symmetry_number: 6 - t_rev: '0' -- symmetry_number: 7 - t_rev: '0' -- symmetry_number: 8 - t_rev: '0' -- symmetry_number: 9 - t_rev: '0' -- symmetry_number: 10 - t_rev: '0' -- symmetry_number: 11 - t_rev: '0' -- symmetry_number: 12 - t_rev: '0' -- symmetry_number: 13 - t_rev: '0' -- symmetry_number: 14 - t_rev: '0' -- symmetry_number: 15 - t_rev: '0' -- symmetry_number: 16 - t_rev: '0' -- symmetry_number: 17 - t_rev: '0' -- symmetry_number: 18 - t_rev: '0' -- symmetry_number: 19 - t_rev: '0' -- symmetry_number: 20 - t_rev: '0' -- symmetry_number: 21 - t_rev: '0' -- symmetry_number: 22 - t_rev: '0' -- symmetry_number: 23 - t_rev: '0' -- symmetry_number: 32 - t_rev: '0' -- symmetry_number: 33 - t_rev: '0' -- symmetry_number: 34 - t_rev: '0' -- symmetry_number: 35 - t_rev: '0' -- symmetry_number: 36 - t_rev: '0' -- symmetry_number: 37 - t_rev: '0' -- symmetry_number: 38 - t_rev: '0' -- symmetry_number: 39 - t_rev: '0' -- symmetry_number: 40 - t_rev: '0' -- symmetry_number: 41 - t_rev: '0' -- symmetry_number: 42 - t_rev: '0' -- symmetry_number: 43 - t_rev: '0' -- symmetry_number: 44 - t_rev: '0' -- symmetry_number: 45 - t_rev: '0' -- symmetry_number: 46 - t_rev: '0' -- symmetry_number: 47 - t_rev: '0' -- symmetry_number: 48 - t_rev: '0' -- symmetry_number: 49 - t_rev: '0' -- symmetry_number: 50 - t_rev: '0' -- symmetry_number: 51 - t_rev: '0' -- symmetry_number: 52 - t_rev: '0' -- symmetry_number: 53 - t_rev: '0' -- symmetry_number: 54 - t_rev: '0' -- symmetry_number: 55 - t_rev: '0' +symmetries: [] symmetries_units: crystal time_reversal_flag: true total_number_of_scf_iterations: 5 -volume: 40.02575174999999 +volume: 40.02575122514992 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV diff --git a/tests/parsers/test_pw/test_pw_failed_out_of_walltime.yml b/tests/parsers/test_pw/test_pw_failed_out_of_walltime.yml index 6c8663fbf..81f16338a 100644 --- a/tests/parsers/test_pw/test_pw_failed_out_of_walltime.yml +++ b/tests/parsers/test_pw/test_pw_failed_out_of_walltime.yml @@ -2,26 +2,38 @@ output_parameters: beta_real_space: false charge_density: ./charge-density.dat constraint_mag: 0 + convergence_info: + opt_conv: + convergence_achieved: false + grad_norm: 0.0 + n_opt_steps: 0 + scf_conv: + convergence_achieved: false + n_scf_steps: 1 + scf_error: 0.0422356949316049 creator_name: pwscf - creator_version: '6.1' + creator_version: '6.6' dft_exchange_correlation: PBE + do_magnetization: false do_not_use_time_reversal: false - estimated_ram_per_process: 10.86 + estimated_ram_per_process: 72.79 estimated_ram_per_process_units: MB - fermi_energy: 6.506310350624009 + exit_status: 0 + fermi_energy: 4.775189577556322 fermi_energy_units: eV fft_grid: - - 36 - - 36 - - 36 - format_name: qexml - format_version: 1.4.0 + - 40 + - 40 + - 40 + format_name: QEXSD + format_version: 20.04.20 has_dipole_correction: false has_electric_field: false - init_wall_time_seconds: 0.8 + init_wall_time_seconds: 1.1 inversion_symmetry: true + lattice_symmetries: [] lda_plus_u_calculation: false - lkpoint_dir: true + lkpoint_dir: false lsda: false magnetization_angle1: - 0.0 @@ -46,15 +58,15 @@ output_parameters: number_of_species: 1 number_of_spin_components: 1 number_of_symmetries: 48 - pp_check_flag: false + occupations: fixed q_real_space: false rho_cutoff: 3265.366014072 rho_cutoff_units: eV - scf_iterations: 12 + scf_iterations: 1 smooth_fft_grid: - - 25 - - 25 - - 25 + - 32 + - 32 + - 32 spin_orbit_calculation: false spin_orbit_domag: false starting_magnetization: @@ -158,10 +170,10 @@ output_parameters: t_rev: '0' symmetries_units: crystal time_reversal_flag: true - total_number_of_scf_iterations: 12 - volume: 40.02575174999999 - wall_time: ' 3.42s ' - wall_time_seconds: 3.42 + total_number_of_scf_iterations: 2 + volume: 44.18518721311423 + wall_time: ' 1.32s ' + wall_time_seconds: 1.32 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_trajectory: @@ -176,7 +188,7 @@ output_trajectory: - 2 - 3 array|scf_accuracy: - - 12 + - 1 array|scf_iterations: - 1 array|steps: diff --git a/tests/parsers/test_pw/test_pw_failed_out_of_walltime_interrupted.yml b/tests/parsers/test_pw/test_pw_failed_out_of_walltime_interrupted.yml index cb493bffd..861849b6f 100644 --- a/tests/parsers/test_pw/test_pw_failed_out_of_walltime_interrupted.yml +++ b/tests/parsers/test_pw/test_pw_failed_out_of_walltime_interrupted.yml @@ -1,5 +1,182 @@ -output_parameters: {} +output_parameters: + beta_real_space: false + charge_density: ./charge-density.dat + constraint_mag: 0 + convergence_info: + opt_conv: + convergence_achieved: false + grad_norm: 0.0 + n_opt_steps: 0 + scf_conv: + convergence_achieved: false + n_scf_steps: 1 + scf_error: 0.0422356949316049 + creator_name: pwscf + creator_version: '6.6' + dft_exchange_correlation: PBE + do_magnetization: false + do_not_use_time_reversal: false + estimated_ram_per_process: 72.79 + estimated_ram_per_process_units: MB + exit_status: 0 + fermi_energy: 4.775189577556322 + fermi_energy_units: eV + fft_grid: + - 40 + - 40 + - 40 + format_name: QEXSD + format_version: 20.04.20 + has_dipole_correction: false + has_electric_field: false + init_wall_time_seconds: 1.1 + inversion_symmetry: true + lattice_symmetries: [] + lda_plus_u_calculation: false + lkpoint_dir: false + lsda: false + magnetization_angle1: + - 0.0 + magnetization_angle2: + - 0.0 + monkhorst_pack_grid: + - 2 + - 2 + - 2 + monkhorst_pack_offset: + - 0 + - 0 + - 0 + no_time_rev_operations: false + non_colinear_calculation: false + number_of_atomic_wfc: 8 + number_of_atoms: 2 + number_of_bands: 4 + number_of_bravais_symmetries: 48 + number_of_electrons: 8.0 + number_of_k_points: 3 + number_of_species: 1 + number_of_spin_components: 1 + number_of_symmetries: 48 + occupations: fixed + q_real_space: false + rho_cutoff: 3265.366014072 + rho_cutoff_units: eV + scf_iterations: 1 + smooth_fft_grid: + - 32 + - 32 + - 32 + spin_orbit_calculation: false + spin_orbit_domag: false + starting_magnetization: + - 0.0 + symmetries: + - symmetry_number: 0 + t_rev: '0' + - symmetry_number: 1 + t_rev: '0' + - symmetry_number: 2 + t_rev: '0' + - symmetry_number: 3 + t_rev: '0' + - symmetry_number: 4 + t_rev: '0' + - symmetry_number: 5 + t_rev: '0' + - symmetry_number: 6 + t_rev: '0' + - symmetry_number: 7 + t_rev: '0' + - symmetry_number: 8 + t_rev: '0' + - symmetry_number: 9 + t_rev: '0' + - symmetry_number: 10 + t_rev: '0' + - symmetry_number: 11 + t_rev: '0' + - symmetry_number: 12 + t_rev: '0' + - symmetry_number: 13 + t_rev: '0' + - symmetry_number: 14 + t_rev: '0' + - symmetry_number: 15 + t_rev: '0' + - symmetry_number: 16 + t_rev: '0' + - symmetry_number: 17 + t_rev: '0' + - symmetry_number: 18 + t_rev: '0' + - symmetry_number: 19 + t_rev: '0' + - symmetry_number: 20 + t_rev: '0' + - symmetry_number: 21 + t_rev: '0' + - symmetry_number: 22 + t_rev: '0' + - symmetry_number: 23 + t_rev: '0' + - symmetry_number: 32 + t_rev: '0' + - symmetry_number: 33 + t_rev: '0' + - symmetry_number: 34 + t_rev: '0' + - symmetry_number: 35 + t_rev: '0' + - symmetry_number: 36 + t_rev: '0' + - symmetry_number: 37 + t_rev: '0' + - symmetry_number: 38 + t_rev: '0' + - symmetry_number: 39 + t_rev: '0' + - symmetry_number: 40 + t_rev: '0' + - symmetry_number: 41 + t_rev: '0' + - symmetry_number: 42 + t_rev: '0' + - symmetry_number: 43 + t_rev: '0' + - symmetry_number: 44 + t_rev: '0' + - symmetry_number: 45 + t_rev: '0' + - symmetry_number: 46 + t_rev: '0' + - symmetry_number: 47 + t_rev: '0' + - symmetry_number: 48 + t_rev: '0' + - symmetry_number: 49 + t_rev: '0' + - symmetry_number: 50 + t_rev: '0' + - symmetry_number: 51 + t_rev: '0' + - symmetry_number: 52 + t_rev: '0' + - symmetry_number: 53 + t_rev: '0' + - symmetry_number: 54 + t_rev: '0' + - symmetry_number: 55 + t_rev: '0' + symmetries_units: crystal + time_reversal_flag: true + total_number_of_scf_iterations: 2 + volume: 44.18518721311423 + wfc_cutoff: 408.170751759 + wfc_cutoff_units: eV output_trajectory: + array|atomic_species_name: + - 2 array|cells: - 1 - 3 @@ -8,6 +185,10 @@ output_trajectory: - 1 - 2 - 3 + array|scf_accuracy: + - 1 + array|scf_iterations: + - 1 array|steps: - 1 symbols: diff --git a/tests/parsers/test_pw/test_pw_failed_scf_not_converged.yml b/tests/parsers/test_pw/test_pw_failed_scf_not_converged.yml index d253ca636..f81d30b51 100644 --- a/tests/parsers/test_pw/test_pw_failed_scf_not_converged.yml +++ b/tests/parsers/test_pw/test_pw_failed_scf_not_converged.yml @@ -2,27 +2,35 @@ output_parameters: beta_real_space: false charge_density: ./charge-density.dat constraint_mag: 0 + convergence_info: + scf_conv: + convergence_achieved: false + n_scf_steps: 2 + scf_error: 0.0030898963854054 creator_name: pwscf - creator_version: '6.1' + creator_version: '6.6' dft_exchange_correlation: PBE + do_magnetization: false do_not_use_time_reversal: false - energy_threshold: 6.69e-05 - estimated_ram_per_process: 10.86 + energy_threshold: 0.00122 + estimated_ram_per_process: 60.43 estimated_ram_per_process_units: MB - fermi_energy: 6.551119364541959 + exit_status: 0 + fermi_energy: 6.3675980839899 fermi_energy_units: eV fft_grid: - 36 - 36 - 36 - format_name: qexml - format_version: 1.4.0 + format_name: QEXSD + format_version: 20.04.20 has_dipole_correction: false has_electric_field: false - init_wall_time_seconds: 0.9 - inversion_symmetry: true + init_wall_time_seconds: 0.6 + inversion_symmetry: false + lattice_symmetries: [] lda_plus_u_calculation: false - lkpoint_dir: true + lkpoint_dir: false lsda: false magnetization_angle1: - 0.0 @@ -41,133 +49,35 @@ output_parameters: number_of_atomic_wfc: 8 number_of_atoms: 2 number_of_bands: 4 - number_of_bravais_symmetries: 48 + number_of_bravais_symmetries: null number_of_electrons: 8.0 number_of_k_points: 3 number_of_species: 1 number_of_spin_components: 1 - number_of_symmetries: 48 - pp_check_flag: false + number_of_symmetries: null + occupations: fixed q_real_space: false rho_cutoff: 3265.366014072 rho_cutoff_units: eV - scf_iterations: 3 + scf_iterations: 2 smooth_fft_grid: - - 25 - - 25 - - 25 + - 32 + - 32 + - 32 spin_orbit_calculation: false spin_orbit_domag: false starting_magnetization: - 0.0 - symmetries: - - symmetry_number: 0 - t_rev: '0' - - symmetry_number: 1 - t_rev: '0' - - symmetry_number: 2 - t_rev: '0' - - symmetry_number: 3 - t_rev: '0' - - symmetry_number: 4 - t_rev: '0' - - symmetry_number: 5 - t_rev: '0' - - symmetry_number: 6 - t_rev: '0' - - symmetry_number: 7 - t_rev: '0' - - symmetry_number: 8 - t_rev: '0' - - symmetry_number: 9 - t_rev: '0' - - symmetry_number: 10 - t_rev: '0' - - symmetry_number: 11 - t_rev: '0' - - symmetry_number: 12 - t_rev: '0' - - symmetry_number: 13 - t_rev: '0' - - symmetry_number: 14 - t_rev: '0' - - symmetry_number: 15 - t_rev: '0' - - symmetry_number: 16 - t_rev: '0' - - symmetry_number: 17 - t_rev: '0' - - symmetry_number: 18 - t_rev: '0' - - symmetry_number: 19 - t_rev: '0' - - symmetry_number: 20 - t_rev: '0' - - symmetry_number: 21 - t_rev: '0' - - symmetry_number: 22 - t_rev: '0' - - symmetry_number: 23 - t_rev: '0' - - symmetry_number: 32 - t_rev: '0' - - symmetry_number: 33 - t_rev: '0' - - symmetry_number: 34 - t_rev: '0' - - symmetry_number: 35 - t_rev: '0' - - symmetry_number: 36 - t_rev: '0' - - symmetry_number: 37 - t_rev: '0' - - symmetry_number: 38 - t_rev: '0' - - symmetry_number: 39 - t_rev: '0' - - symmetry_number: 40 - t_rev: '0' - - symmetry_number: 41 - t_rev: '0' - - symmetry_number: 42 - t_rev: '0' - - symmetry_number: 43 - t_rev: '0' - - symmetry_number: 44 - t_rev: '0' - - symmetry_number: 45 - t_rev: '0' - - symmetry_number: 46 - t_rev: '0' - - symmetry_number: 47 - t_rev: '0' - - symmetry_number: 48 - t_rev: '0' - - symmetry_number: 49 - t_rev: '0' - - symmetry_number: 50 - t_rev: '0' - - symmetry_number: 51 - t_rev: '0' - - symmetry_number: 52 - t_rev: '0' - - symmetry_number: 53 - t_rev: '0' - - symmetry_number: 54 - t_rev: '0' - - symmetry_number: 55 - t_rev: '0' + symmetries: [] symmetries_units: crystal time_reversal_flag: true - total_number_of_scf_iterations: 3 - volume: 40.02575174999999 - wall_time: ' 1.51s ' - wall_time_seconds: 1.51 + total_number_of_scf_iterations: 2 + volume: 40.02575122514992 + wall_time: ' 0.77s ' + wall_time_seconds: 0.77 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_trajectory: - array|atomic_species_name: - - 2 array|cells: - 1 - 3 @@ -179,7 +89,7 @@ output_trajectory: - 2 - 3 array|scf_accuracy: - - 3 + - 2 array|scf_iterations: - 1 array|steps: diff --git a/tests/parsers/test_pw/test_pw_relax_success.yml b/tests/parsers/test_pw/test_pw_relax_success.yml index 79977940c..06a6cfe3f 100644 --- a/tests/parsers/test_pw/test_pw_relax_success.yml +++ b/tests/parsers/test_pw/test_pw_relax_success.yml @@ -1,60 +1,81 @@ -output_kpoints: +output_band: + array|bands: + - 3 + - 4 array|kpoints: - 3 - 3 + array|occupations: + - 3 + - 4 array|weights: - 3 cell: - - - 2.715 - - 2.715 + - - 0.0 + - 2.7149999762329076 + - 2.7149999762329076 + - - 2.7149999762329076 - 0.0 - - - 2.715 + - 2.7149999762329076 + - - 2.7149999762329076 + - 2.7149999762329076 - 0.0 - - 2.715 - - - 0.0 - - 2.715 - - 2.715 + label_numbers: [] + labels: [] pbc1: true pbc2: true pbc3: true + units: eV output_parameters: beta_real_space: false charge_density: ./charge-density.dat constraint_mag: 0 + convergence_info: + opt_conv: + convergence_achieved: true + grad_norm: 0.0 + n_opt_steps: 0 + scf_conv: + convergence_achieved: true + n_scf_steps: 6 + scf_error: 2.157376679264713e-07 creator_name: pwscf - creator_version: '6.1' + creator_version: '6.6' dft_exchange_correlation: PBE + do_magnetization: false do_not_use_time_reversal: false - energy: -308.19187541409156 - energy_accuracy: 7.3470735316620004e-06 + energy: -308.19211637089194 + energy_accuracy: 5.850447441879e-06 energy_accuracy_units: eV - energy_ewald: -228.56124874864287 + energy_ewald: -228.56125078949665 energy_ewald_units: eV - energy_hartree: 17.268075769566853 + energy_hartree: 17.261455512087156 energy_hartree_units: eV - energy_one_electron: 71.73308779934625 + energy_one_electron: 71.73635738312475 energy_one_electron_units: eV - energy_threshold: 3.84e-06 + energy_threshold: 1.58e-08 energy_units: eV - energy_xc: -168.63179023436172 + energy_xc: -168.6286784766072 energy_xc_units: eV - estimated_ram_per_process: 10.86 + estimated_ram_per_process: 61.08 estimated_ram_per_process_units: MB - fermi_energy: 6.5091589497144975 + exit_status: 0 + fermi_energy: 6.508401654107617 fermi_energy_units: eV fft_grid: - 36 - 36 - 36 forces_units: ev / angstrom - format_name: qexml - format_version: 1.4.0 + format_name: QEXSD + format_version: 20.04.20 has_dipole_correction: false has_electric_field: false - init_wall_time_seconds: 0.9 + init_wall_time_seconds: 0.6 inversion_symmetry: true + lattice_symmetries: [] lda_plus_u_calculation: false - lkpoint_dir: true + lkpoint_dir: false lsda: false magnetization_angle1: - 0.0 @@ -79,15 +100,15 @@ output_parameters: number_of_species: 1 number_of_spin_components: 1 number_of_symmetries: 48 - pp_check_flag: true + occupations: fixed q_real_space: false rho_cutoff: 3265.366014072 rho_cutoff_units: eV - scf_iterations: 5 + scf_iterations: 6 smooth_fft_grid: - - 25 - - 25 - - 25 + - 32 + - 32 + - 32 spin_orbit_calculation: false spin_orbit_domag: false starting_magnetization: @@ -193,23 +214,23 @@ output_parameters: time_reversal_flag: true total_force: 0.0 total_force_units: ev / angstrom - total_number_of_scf_iterations: 5 - volume: 40.02575174999999 - wall_time: ' 2.04s ' - wall_time_seconds: 2.04 + total_number_of_scf_iterations: 6 + volume: 40.02575069884449 + wall_time: ' 1.22s ' + wall_time_seconds: 1.22 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_structure: cell: - - - 2.715 - - 2.715 + - - 0.0 + - 2.7149999762329076 + - 2.7149999762329076 + - - 2.7149999762329076 - 0.0 - - - 2.715 + - 2.7149999762329076 + - - 2.7149999762329076 + - 2.7149999762329076 - 0.0 - - 2.715 - - - 0.0 - - 2.715 - - 2.715 kinds: - mass: 28.0855 name: Si @@ -228,9 +249,9 @@ output_structure: - 0.0 - kind_name: Si position: - - 1.3575000000000002 - - 1.3575000000000002 - - 1.3575000000000002 + - 1.3574999881664542 + - 1.3574999881664542 + - 1.3574999881664542 output_trajectory: array|atomic_species_name: - 2 @@ -261,7 +282,7 @@ output_trajectory: - 2 - 3 array|scf_accuracy: - - 5 + - 6 array|scf_iterations: - 1 array|steps: diff --git a/tests/parsers/test_pw/test_pw_scf_success_rVV10.yml b/tests/parsers/test_pw/test_pw_scf_success_rVV10.yml new file mode 100644 index 000000000..31d8bff54 --- /dev/null +++ b/tests/parsers/test_pw/test_pw_scf_success_rVV10.yml @@ -0,0 +1 @@ +energy_vdw: 0.7336838971512981 diff --git a/tests/parsers/test_pw/test_pw_vcrelax_success.yml b/tests/parsers/test_pw/test_pw_vcrelax_success.yml index 52ef31165..04d282a08 100644 --- a/tests/parsers/test_pw/test_pw_vcrelax_success.yml +++ b/tests/parsers/test_pw/test_pw_vcrelax_success.yml @@ -1,61 +1,81 @@ -output_kpoints: +output_band: + array|bands: + - 3 + - 4 array|kpoints: - 3 - 3 + array|occupations: + - 3 + - 4 array|weights: - 3 cell: - - - 2.8059133216627536 - - 2.8059133216627536 - - 2.1342944945611053e-17 - - - 2.8059133216627536 - - -1.1843856200479636e-17 - - 2.8059133216627536 - - - -4.5189157852047574e-17 - - 2.8059133216627536 - - 2.8059133216627536 + - - -8.606026187746394e-20 + - 2.8068842141104207 + - 2.8068842141104207 + - - 2.8068842141104207 + - -2.8686753959154644e-20 + - 2.8068842141104207 + - - 2.8068842141104207 + - 2.8068842141104207 + - 0.0 + label_numbers: [] + labels: [] pbc1: true pbc2: true pbc3: true + units: eV output_parameters: beta_real_space: false charge_density: ./charge-density.dat constraint_mag: 0 + convergence_info: + opt_conv: + convergence_achieved: true + grad_norm: 0.0 + n_opt_steps: 1 + scf_conv: + convergence_achieved: true + n_scf_steps: 5 + scf_error: 2.358950167664496e-07 creator_name: pwscf - creator_version: 6.3max + creator_version: '6.6' dft_exchange_correlation: PBE + do_magnetization: false do_not_use_time_reversal: false - energy: -308.3121739470744 - energy_accuracy: 6.122561276385e-08 + energy: -308.312179661465 + energy_accuracy: 6.3946751108909995e-06 energy_accuracy_units: eV - energy_ewald: -221.15572339658908 + energy_ewald: -221.07922634726202 energy_ewald_units: eV - energy_hartree: 18.421983056375336 + energy_hartree: 18.436435158182864 energy_hartree_units: eV - energy_one_electron: 61.4159899971455 + energy_one_electron: 61.30947947215701 energy_one_electron_units: eV - energy_threshold: 1.31e-08 + energy_threshold: 1.57e-07 energy_units: eV - energy_xc: -166.9944236040062 + energy_xc: -166.97886808059974 energy_xc_units: eV - estimated_ram_per_process: 73.31 + estimated_ram_per_process: 73.36 estimated_ram_per_process_units: MB - fermi_energy: 5.5028738393871865 + exit_status: 0 + fermi_energy: 5.490213266317283 fermi_energy_units: eV fft_grid: - 40 - 40 - 40 - final_scf: true forces_units: ev / angstrom - format_name: qexml - format_version: 1.4.0 + format_name: QEXSD + format_version: 20.04.20 has_dipole_correction: false has_electric_field: false - init_wall_time_seconds: 2.1 + init_wall_time_seconds: 2.2 inversion_symmetry: true + lattice_symmetries: [] lda_plus_u_calculation: false - lkpoint_dir: true + lkpoint_dir: false lsda: false magnetization_angle1: - 0.0 @@ -71,7 +91,7 @@ output_parameters: - 0 no_time_rev_operations: false non_colinear_calculation: false - number_ionic_steps: 3 + number_ionic_steps: 1 number_of_atomic_wfc: 8 number_of_atoms: 2 number_of_bands: 4 @@ -81,15 +101,15 @@ output_parameters: number_of_species: 1 number_of_spin_components: 1 number_of_symmetries: 48 - pp_check_flag: true + occupations: fixed q_real_space: false rho_cutoff: 3265.366014072 rho_cutoff_units: eV - scf_iterations: 6 + scf_iterations: 5 smooth_fft_grid: - - 27 - - 27 - - 27 + - 32 + - 32 + - 32 spin_orbit_calculation: false spin_orbit_domag: false starting_magnetization: @@ -196,23 +216,23 @@ output_parameters: time_reversal_flag: true total_force: 0.0 total_force_units: ev / angstrom - total_number_of_scf_iterations: 29 - volume: 44.182750516430445 - wall_time: ' 21.66s ' - wall_time_seconds: 21.66 + total_number_of_scf_iterations: 11 + volume: 44.22863027665892 + wall_time: ' 12.50s ' + wall_time_seconds: 12.5 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_structure: cell: - - - 2.8059133216627536 - - 2.8059133216627536 - - 2.1342944945611053e-17 - - - 2.8059133216627536 - - -1.1843856200479636e-17 - - 2.8059133216627536 - - - -4.5189157852047574e-17 - - 2.8059133216627536 - - 2.8059133216627536 + - - -8.606026187746394e-20 + - 2.8068842141104207 + - 2.8068842141104207 + - - 2.8068842141104207 + - -2.8686753959154644e-20 + - 2.8068842141104207 + - - 2.8068842141104207 + - 2.8068842141104207 + - 0.0 kinds: - mass: 28.0855 name: Si @@ -226,55 +246,55 @@ output_structure: sites: - kind_name: Si position: - - -2.931098243101408e-50 - - 0.0 - - 3.639991537061969e-33 + - -4.0306767595656285e-28 + - 4.0306767595656285e-28 + - -4.03067675956563e-28 - kind_name: Si position: - - 1.4029566608313766 - - 1.4029566608313766 - - 1.4029566608313766 + - 1.4034421072052292 + - 1.4034421072052292 + - 1.4034421072052292 output_trajectory: array|atomic_species_name: - 2 array|cells: - - 4 + - 2 - 3 - 3 array|energy: - - 5 + - 3 array|energy_accuracy: - - 5 + - 3 array|energy_ewald: - - 5 + - 3 array|energy_hartree: - - 5 + - 3 array|energy_one_electron: - - 5 + - 3 array|energy_threshold: - - 5 + - 3 array|energy_xc: - - 5 + - 3 array|forces: - - 5 + - 3 - 2 - 3 array|positions: - - 4 + - 2 - 2 - 3 array|scf_accuracy: - - 29 + - 11 array|scf_iterations: - - 5 + - 3 array|steps: - - 4 + - 2 array|stress: - - 5 + - 3 - 3 - 3 array|total_force: - - 5 + - 3 symbols: - Si - Si diff --git a/tests/parsers/test_pw/test_pw_vcrelax_success_rVV10.yml b/tests/parsers/test_pw/test_pw_vcrelax_success_rVV10.yml deleted file mode 100644 index 32a435dfc..000000000 --- a/tests/parsers/test_pw/test_pw_vcrelax_success_rVV10.yml +++ /dev/null @@ -1,5 +0,0 @@ -array|stress: -- 2 -- 3 -- 3 -energy_vdw: 0.6706683005890933 diff --git a/tests/parsers/test_pw/test_tot_magnetization.yml b/tests/parsers/test_pw/test_tot_magnetization.yml index b1a89678a..4306a7418 100644 --- a/tests/parsers/test_pw/test_tot_magnetization.yml +++ b/tests/parsers/test_pw/test_tot_magnetization.yml @@ -1,2 +1,2 @@ -fermi_energy_down: -4.481839128898831 -fermi_energy_up: -4.905195871547113 +fermi_energy_down: 5.620577796516216 +fermi_energy_up: 6.756506929573946 From a531dd588b4aa378a294cee96f30e4b8b3dc6b77 Mon Sep 17 00:00:00 2001 From: Sebastiaan Huber Date: Fri, 24 Feb 2023 16:25:28 +0100 Subject: [PATCH 2/2] WIP --- src/aiida_quantumespresso/parsers/cp.py | 1 + src/aiida_quantumespresso/parsers/neb.py | 5 +- .../parsers/parse_raw/pw.py | 2 +- .../parsers/parse_xml/parse.py | 136 ++++-- src/aiida_quantumespresso/parsers/pw.py | 91 ++-- .../cp/6.6_autopilot/data-file-schema.xml | 24 ++ .../cp/6.6_cgstep/data-file-schema.xml | 24 ++ .../cp/6.6_cgsteps/data-file-schema.xml | 24 ++ .../cp/6.6_verlet/data-file-schema.xml | 24 ++ .../default_xml_210716/data-file-schema.xml | 2 +- .../pw/finished_npools_too_high/data-file.xml | 2 - .../vcrelax_failed_charge_wrong/data-file.xml | 398 ++++++++++++++++++ .../aiida.out | 119 ++++++ .../data-file.xml | 398 ++++++++++++++++++ .../test_cp_default_6_6_autopilot_.yml | 11 + .../test_cp/test_cp_default_6_6_cgstep_.yml | 11 + .../test_cp/test_cp_default_6_6_cgsteps_.yml | 11 + .../test_cp/test_cp_default_6_6_verlet_.yml | 11 + tests/parsers/test_neb.py | 4 +- tests/parsers/test_neb/test_neb_default.yml | 27 +- tests/parsers/test_pw.py | 5 +- tests/parsers/test_pw/test_pw_default.yml | 10 +- .../test_pw/test_pw_default_xml_190304_.yml | 8 +- .../test_pw/test_pw_default_xml_191206_.yml | 10 +- .../test_pw/test_pw_default_xml_200420_.yml | 10 +- .../test_pw/test_pw_default_xml_210716_.yml | 10 +- .../test_pw/test_pw_default_xml_211101_.yml | 10 +- .../test_pw/test_pw_default_xml_220603_.yml | 12 +- .../test_pw/test_pw_default_xml_230310_.yml | 14 +- .../test_pw_failed_interrupted_stdout.yml | 13 +- .../test_pw_failed_out_of_walltime.yml | 22 +- ..._pw_failed_out_of_walltime_interrupted.yml | 21 +- .../test_pw_failed_scf_not_converged.yml | 22 +- .../test_pw_initialization_xml_new.yml | 15 +- .../parsers/test_pw/test_pw_relax_success.yml | 10 +- .../test_pw/test_pw_vcrelax_success.yml | 10 +- .../test_pw_vcrelax_success_fractional.yml | 140 +++--- 37 files changed, 1468 insertions(+), 199 deletions(-) create mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong/data-file.xml create mode 100644 tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal/data-file.xml diff --git a/src/aiida_quantumespresso/parsers/cp.py b/src/aiida_quantumespresso/parsers/cp.py index 55ed22c91..de49bd937 100644 --- a/src/aiida_quantumespresso/parsers/cp.py +++ b/src/aiida_quantumespresso/parsers/cp.py @@ -69,6 +69,7 @@ def parse(self, **kwargs): out_dict, _raw_successful = parse_cp_raw_output( output_stdout, output_xml, output_xml_counter, print_counter_xml ) + out_dict.pop('trajectory', None) if not no_trajectory_output: # parse the trajectory. Units in Angstrom, picoseconds and eV. diff --git a/src/aiida_quantumespresso/parsers/neb.py b/src/aiida_quantumespresso/parsers/neb.py index fd9635959..5b88464b0 100644 --- a/src/aiida_quantumespresso/parsers/neb.py +++ b/src/aiida_quantumespresso/parsers/neb.py @@ -130,8 +130,9 @@ def parse(self, **kwargs): return self.exit(self.exit_codes.ERROR_UNEXPECTED_PARSER_EXCEPTION.format(exception=exc)) parsed_structure = parsed_data_stdout.pop('structure', {}) - parsed_trajectory = parsed_data_stdout.pop('trajectory', {}) - parsed_parameters = PwParser.build_output_parameters(parsed_data_xml, parsed_data_stdout) + parsed_trajectory = parsed_data_xml.pop('trajectory', {}) + parsed_parameters = parsed_data_xml + PwParser.backwards_compatibility_parameters(parsed_parameters, parsed_data_stdout) # Explicit information about k-points does not need to be queryable so we remove it from the parameters parsed_parameters.pop('k_points', None) diff --git a/src/aiida_quantumespresso/parsers/parse_raw/pw.py b/src/aiida_quantumespresso/parsers/parse_raw/pw.py index fbab8b3d9..fa42b2a20 100644 --- a/src/aiida_quantumespresso/parsers/parse_raw/pw.py +++ b/src/aiida_quantumespresso/parsers/parse_raw/pw.py @@ -309,7 +309,7 @@ def parse_stdout(stdout, input_parameters, parser_options=None, parsed_xml=None, parsed_data = {} vdw_correction = False - bands_data = parsed_xml.pop('bands', {}) + bands_data = parsed_xml.get('bands', {}) structure_data = parsed_xml.pop('structure', {}) trajectory_data = {} diff --git a/src/aiida_quantumespresso/parsers/parse_xml/parse.py b/src/aiida_quantumespresso/parsers/parse_xml/parse.py index ef5994e82..cc2973451 100644 --- a/src/aiida_quantumespresso/parsers/parse_xml/parse.py +++ b/src/aiida_quantumespresso/parsers/parse_xml/parse.py @@ -1,4 +1,5 @@ # -*- coding: utf-8 -*- +import collections from urllib.error import URLError import numpy as np @@ -75,20 +76,6 @@ def parse_xml_post_6_2(xml): # xml_dictionary['key']['@attr'] returns its attribute 'attr' # xml_dictionary['key']['nested_key'] goes one level deeper. - # Fix a bug of QE 6.8: the output XML is not consistent with schema, see - # https://github.com/aiidateam/aiida-quantumespresso/pull/717 - xml_creator = xml.find('./general_info/creator') - if xml_creator is not None and 'VERSION' in xml_creator.attrib: - creator_version = xml_creator.attrib['VERSION'] - if creator_version == '6.8': - root = xml.getroot() - timing_info = root.find('./timing_info') - partial_pwscf = timing_info.find("partial[@label='PWSCF'][@calls='0']") - try: - timing_info.remove(partial_pwscf) - except (TypeError, ValueError): - pass - xml_dictionary, errors = xsd.to_dict(xml, validation='lax') if errors: logs.error.append(f'{len(errors)} XML schema validation error(s) schema: {schema_filepath}:') @@ -99,6 +86,17 @@ def parse_xml_post_6_2(xml): inputs = xml_dictionary.get('input', {}) outputs = xml_dictionary['output'] + # Fix a bug of QE 6.8: the output XML is not consistent with schema, see + # https://github.com/aiidateam/aiida-quantumespresso/pull/717 + if xml_version == '6.8': + if 'timing_info' in xml_dictionary: + timing_info = xml_dictionary['timing_info'] + partial_pwscf = timing_info.find("partial[@label='PWSCF'][@calls='0']") + try: + timing_info.remove(partial_pwscf) + except (TypeError, ValueError): + pass + lattice_vectors = [ [x * CONSTANTS.bohr_to_ang for x in outputs['atomic_structure']['cell']['a1']], [x * CONSTANTS.bohr_to_ang for x in outputs['atomic_structure']['cell']['a2']], @@ -263,8 +261,22 @@ def parse_xml_post_6_2(xml): # WARNING: this is different between old XML and new XML 'spin_orbit_calculation': spin_orbit_calculation, 'q_real_space': outputs['algorithmic_info']['real_space_q'], + + 'energy_units': 'eV', + 'energy_accuracy_units': 'eV', + 'energy_ewald_units': 'eV', + 'energy_hartree_units': 'eV', + 'energy_one_electron_units': 'eV', + 'energy_xc_units': 'eV', + + 'number_of_atoms': inputs['atomic_structure']['@nat'], + 'number_of_species': inputs['atomic_species']['@ntyp'], + } + if 'timing_info' in xml_dictionary: + xml_data['wall_time_seconds'] = xml_dictionary['timing_info']['total']['wall'] + # alat is technically an optional attribute according to the schema, # but I don't know what to do if it's missing. atomic_structure is mandatory. output_alat_bohr = outputs['atomic_structure']['@alat'] @@ -494,35 +506,33 @@ def parse_xml_post_6_2(xml): # - individual electronic phases and weights # TODO: We should put the `non_periodic_cell_correction` string in (?) - atoms = [[atom['@name'], [coord * CONSTANTS.bohr_to_ang - for coord in atom['$']]] - for atom in outputs['atomic_structure']['atomic_positions']['atom']] + atomic_species_name = [] + atoms = [] + + for atom in outputs['atomic_structure']['atomic_positions']['atom']: + atomic_species_name.append(atom['@name']) + atoms.append([atom['@name'], [coord * CONSTANTS.bohr_to_ang for coord in atom['$']]]) + species = outputs['atomic_species']['species'] structure_data = { - 'atomic_positions_units': - 'Angstrom', - 'direct_lattice_vectors_units': - 'Angstrom', + 'atomic_positions_units': 'Angstrom', + 'direct_lattice_vectors_units': 'Angstrom', # ??? 'atoms_if_pos_list': [[1, 1, 1], [1, 1, 1]], - 'number_of_atoms': - outputs['atomic_structure']['@nat'], - 'lattice_parameter': - output_alat_angstrom, + 'number_of_atoms': outputs['atomic_structure']['@nat'], + 'lattice_parameter': output_alat_angstrom, 'reciprocal_lattice_vectors': [ - outputs['basis_set']['reciprocal_lattice']['b1'], outputs['basis_set']['reciprocal_lattice']['b2'], + outputs['basis_set']['reciprocal_lattice']['b1'], + outputs['basis_set']['reciprocal_lattice']['b2'], outputs['basis_set']['reciprocal_lattice']['b3'] ], - 'atoms': - atoms, + 'atoms': atoms, 'cell': { 'lattice_vectors': lattice_vectors, 'volume': cell_volume(*lattice_vectors), 'atoms': atoms, }, - 'lattice_parameter_xml': - output_alat_bohr, - 'number_of_species': - outputs['atomic_species']['@ntyp'], + 'lattice_parameter_xml': output_alat_bohr, + 'number_of_species': outputs['atomic_species']['@ntyp'], 'species': { 'index': [i + 1 for i, specie in enumerate(species)], 'pseudo': [specie['pseudo_file'] for specie in species], @@ -531,6 +541,68 @@ def parse_xml_post_6_2(xml): }, } + xml_data['volume'] = structure_data['cell']['volume'] xml_data['structure'] = structure_data + xml_data['trajectory'] = collections.defaultdict(list) + xml_data['trajectory']['atomic_species_name'] = atomic_species_name + + for frame in xml_dictionary.get('step', []): + parse_step_to_trajectory(xml_data['trajectory'], frame) + + calculation_type = inputs.get('control_variables', {}).get('calculation', 'scf') + + # In case of an SCF calculation, there are no trajectory steps so parse from the final outputs. For a vc-relax, the + # code performs a final SCF, the results of which are not added as a step but are part of the final outputs. + if calculation_type in ['scf', 'vc-relax']: + parse_step_to_trajectory(xml_data['trajectory'], outputs, skip_structure=True) + + # For some reason, the legacy trajectory structure contained a key `steps` which was a list of integers from 0 to + # N - 1 where N is the number steps in the trajectory. + if 'step' in xml_dictionary: + xml_data['trajectory']['steps'] = list(range(len(xml_dictionary['step']))) + + xml_data['total_number_of_scf_iterations'] = sum(xml_data['trajectory']['scf_iterations']) return xml_data, logs + + +def parse_step_to_trajectory(trajectory, data, skip_structure=False): + """.""" + if 'scf_conv' in data and 'n_scf_steps' in data['scf_conv']: + scf_iterations = data['scf_conv']['n_scf_steps'] # Can be zero in case of initialization-only calculation + if scf_iterations: + trajectory['scf_iterations'].append(scf_iterations) + + if 'convergence_info' in data: + convergence_info = data['convergence_info'] + if 'scf_conv' in convergence_info and 'n_scf_steps' in convergence_info['scf_conv']: + trajectory['scf_iterations'].append(convergence_info['scf_conv']['n_scf_steps']) + + if 'atomic_structure' in data and not skip_structure: + atomic_structure = data['atomic_structure'] + + if 'atomic_positions' in atomic_structure: + positions = np.array([a['$'] for a in atomic_structure['atomic_positions']['atom']]) + trajectory['positions'].append(positions * CONSTANTS.bohr_to_ang) + + if 'cell' in atomic_structure: + cell = atomic_structure['cell'] + cell = np.array([cell['a1'], cell['a2'], cell['a3']]) + trajectory['cells'].append(cell * CONSTANTS.bohr_to_ang) + + if 'total_energy' in data: + total_energy = data['total_energy'] + + for key, key_alt in [('etot', 'energy'), ('ehart', 'energy_hartree'), ('ewald', 'energy_ewald'), ('etxc', 'energy_xc')]: + if key in total_energy: + trajectory[key_alt].append(total_energy[key] * CONSTANTS.hartree_to_ev) + + if 'forces' in data and '$' in data['forces']: + forces = np.array(data['forces']['$']) + dimensions = data['forces']['@dims'] # Like [3, 2], should be reversed to reshape the forces array + trajectory['forces'].append(forces.reshape(dimensions[::-1])) + + if 'stress' in data and '$' in data['stress']: + stress = np.array(data['stress']['$']) + dimensions = data['stress']['@dims'] # Like [3, 3], should be reversed to reshape the stress array + trajectory['stress'].append(stress.reshape(dimensions[::-1])) diff --git a/src/aiida_quantumespresso/parsers/pw.py b/src/aiida_quantumespresso/parsers/pw.py index cd31b9e8f..24a7066fa 100644 --- a/src/aiida_quantumespresso/parsers/pw.py +++ b/src/aiida_quantumespresso/parsers/pw.py @@ -53,12 +53,18 @@ def parse(self, **kwargs): parameters = self.node.inputs.parameters.get_dict() parsed_xml, logs_xml = self.parse_xml(dir_with_bands, parser_options) - parsed_stdout, logs_stdout = self.parse_stdout(parameters, parser_options, parsed_xml, crash_file) + parsed_stdout, logs_stdout = self.parse_stdout(parameters, parser_options, crash_file) + + if not parsed_xml and self.node.get_option('without_xml'): + parsed_xml = parsed_stdout + + parsed_bands = parsed_xml.pop('bands', {}) + parsed_structure = parsed_xml.pop('structure', {}) + parsed_trajectory = parsed_xml.pop('trajectory', {}) + self.backwards_compatibility_trajectory(parsed_trajectory, parsed_stdout) - parsed_bands = parsed_stdout.pop('bands', {}) - parsed_structure = parsed_stdout.pop('structure', {}) - parsed_trajectory = parsed_stdout.pop('trajectory', {}) parsed_parameters = self.build_output_parameters(parsed_stdout, parsed_xml) + self.backwards_compatibility_parameters(parsed_parameters, parsed_stdout) # Append the last frame of some of the smaller trajectory arrays to the parameters for easy querying self.final_trajectory_frame_to_parameters(parsed_parameters, parsed_trajectory) @@ -152,6 +158,53 @@ def parse(self, **kwargs): if exit_code: return self.exit(exit_code) + def backwards_compatibility_trajectory(self, parsed_trajectory, parsed_stdout): + """.""" + # For QE v7.0 and lower, the stress is not reported in the trajectory steps in the XML. The XML parsing will + # therefore only add the stress of the last SCF to the trajectory. We need to replace this with the trajectory + # parsed from the SCF to have the data of all frames. + if 'trajectory' not in parsed_stdout: + return + + if self.get_calculation_type() in [ + 'relax', 'vc-relax' + ] and ('stress' not in parsed_trajectory or + len(parsed_trajectory['stress']) == 1) and 'stress' in parsed_stdout['trajectory']: + parsed_trajectory['stress'] = parsed_stdout['trajectory']['stress'] + + for key in [ + 'energy_accuracy', 'energy_one_electron', 'energy_threshold', 'energy_smearing', 'energy_one_center_paw', + 'energy_vdw', 'fermi_energy', 'scf_accuracy', 'steps', 'total_force', 'stress' + ]: + if key not in parsed_trajectory and key in parsed_stdout['trajectory']: + parsed_trajectory[key] = parsed_stdout['trajectory'][key] + + @staticmethod + def backwards_compatibility_parameters(parsed_parameters, parsed_stdout): + """.""" + keys = [ + 'energy_smearing_units', + 'energy_one_center_paw_units', + 'init_wall_time_seconds', + 'stress_units', + 'wall_time', + 'wall_time_seconds', + 'number_ionic_steps', + 'estimated_ram_per_process', + 'estimated_ram_per_process_units', + 'estimated_ram_total', + 'estimated_ram_total_units', + 'forces_units', + 'total_force_units', + 'forces_units', + 'number_of_bands', + 'number_of_k_points', + ] + + for key in keys: + if key not in parsed_parameters and key in parsed_stdout: + parsed_parameters[key] = parsed_stdout[key] + def get_calculation_type(self): """Return the type of the calculation.""" return self.node.inputs.parameters.base.attributes.get('CONTROL', {}).get('calculation', 'scf') @@ -187,8 +240,9 @@ def validate_electronic(self, trajectory, parameters, logs): if 'ERROR_ELECTRONIC_CONVERGENCE_NOT_REACHED' in logs['error']: scf_must_converge = self.node.inputs.parameters.base.attributes.get('ELECTRONS', - {}).get('scf_must_converge', True) - electron_maxstep = self.node.inputs.parameters.base.attributes.get('ELECTRONS', {}).get('electron_maxstep', 1) + {}).get('scf_must_converge', True) + electron_maxstep = self.node.inputs.parameters.base.attributes.get('ELECTRONS', + {}).get('electron_maxstep', 1) if electron_maxstep == 0 or not scf_must_converge: return self.exit_codes.WARNING_ELECTRONIC_CONVERGENCE_NOT_REACHED @@ -287,10 +341,7 @@ def is_ionically_converged(self, trajectory, except_final_scf=False): if relax_type == 'relax': return verify_convergence_trajectory( - trajectory=trajectory, - index=-1, - threshold_forces=threshold_forces, - fixed_coords=fixed_coords + trajectory=trajectory, index=-1, threshold_forces=threshold_forces, fixed_coords=fixed_coords ) if relax_type == 'vc-relax': @@ -342,12 +393,11 @@ def parse_xml(self, dir_with_bands=None, parser_options=None): return parsed_data, logs - def parse_stdout(self, parameters, parser_options=None, parsed_xml=None, crash_file=None): + def parse_stdout(self, parameters, parser_options=None, crash_file=None): """Parse the stdout output file. :param parameters: the input parameters dictionary :param parser_options: optional dictionary with parser options - :param parsed_xml: the raw parsed data from the XML output :return: tuple of two dictionaries, first with raw parsed data and second with log messages """ from aiida_quantumespresso.parsers.parse_raw.pw import parse_stdout @@ -368,7 +418,7 @@ def parse_stdout(self, parameters, parser_options=None, parsed_xml=None, crash_f return parsed_data, logs try: - parsed_data, logs = parse_stdout(stdout, parameters, parser_options, parsed_xml, crash_file) + parsed_data, logs = parse_stdout(stdout, parameters, parser_options, crash_file=crash_file) except Exception as exc: logs.critical.append(traceback.format_exc()) self.exit_code_stdout = self.exit_codes.ERROR_UNEXPECTED_PARSER_EXCEPTION.format(exception=exc) @@ -404,18 +454,7 @@ def build_output_parameters(parsed_stdout, parsed_xml): :param parsed_xml: the raw parsed data dictionary from the XML output file :return: the union of the two raw parsed data dictionaries """ - for key in list(parsed_stdout.keys()): - if key in list(parsed_xml.keys()): - if parsed_stdout[key] != parsed_xml[key]: - raise AssertionError( - '{} found in both dictionaries with different values: {} vs. {}'.format( - key, parsed_stdout[key], parsed_xml[key] - ) - ) - - parameters = dict(list(parsed_xml.items()) + list(parsed_stdout.items())) - - return parameters + return parsed_xml def build_output_structure(self, parsed_structure): """Build the output structure from the raw parsed data. @@ -578,7 +617,7 @@ def final_trajectory_frame_to_parameters(parameters, parsed_trajectory): for property_key, property_values in parsed_trajectory.items(): - if property_key not in include_keys: + if property_key not in include_keys or not property_values: continue parameters[property_key] = property_values[-1] diff --git a/tests/parsers/fixtures/cp/6.6_autopilot/data-file-schema.xml b/tests/parsers/fixtures/cp/6.6_autopilot/data-file-schema.xml index 5afaf59c5..10aaf9b55 100644 --- a/tests/parsers/fixtures/cp/6.6_autopilot/data-file-schema.xml +++ b/tests/parsers/fixtures/cp/6.6_autopilot/data-file-schema.xml @@ -15,6 +15,30 @@ 1 1 + + + + 1.0e0 + H_HSCV_PBE-1.0.upf + + + 8.0e0 + O_HSCV_PBE-1.0.upf + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 2.565303214179483e0 2.565303214179483e0 2.565303214179483e0 + 2.565303214179483e0 2.565303214179483e0 2.565303214179483e0 + + + 0.000000000000000e0 5.130606428358965e0 5.130606428358965e0 + 5.130606428358965e0 0.000000000000000e0 5.130606428358965e0 + 5.130606428358965e0 5.130606428358965e0 0.000000000000000e0 + + + false diff --git a/tests/parsers/fixtures/cp/6.6_cgstep/data-file-schema.xml b/tests/parsers/fixtures/cp/6.6_cgstep/data-file-schema.xml index 3f942c75b..1f9876ccc 100644 --- a/tests/parsers/fixtures/cp/6.6_cgstep/data-file-schema.xml +++ b/tests/parsers/fixtures/cp/6.6_cgstep/data-file-schema.xml @@ -15,6 +15,30 @@ 1 1 + + + + 1.0e0 + H_HSCV_PBE-1.0.upf + + + 8.0e0 + O_HSCV_PBE-1.0.upf + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 2.565303214179483e0 2.565303214179483e0 2.565303214179483e0 + 2.565303214179483e0 2.565303214179483e0 2.565303214179483e0 + + + 0.000000000000000e0 5.130606428358965e0 5.130606428358965e0 + 5.130606428358965e0 0.000000000000000e0 5.130606428358965e0 + 5.130606428358965e0 5.130606428358965e0 0.000000000000000e0 + + + false diff --git a/tests/parsers/fixtures/cp/6.6_cgsteps/data-file-schema.xml b/tests/parsers/fixtures/cp/6.6_cgsteps/data-file-schema.xml index 9f4b74704..3510bc00d 100644 --- a/tests/parsers/fixtures/cp/6.6_cgsteps/data-file-schema.xml +++ b/tests/parsers/fixtures/cp/6.6_cgsteps/data-file-schema.xml @@ -15,6 +15,30 @@ 1 1 + + + + 1.0e0 + H_HSCV_PBE-1.0.upf + + + 8.0e0 + O_HSCV_PBE-1.0.upf + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 2.565303214179483e0 2.565303214179483e0 2.565303214179483e0 + 2.565303214179483e0 2.565303214179483e0 2.565303214179483e0 + + + 0.000000000000000e0 5.130606428358965e0 5.130606428358965e0 + 5.130606428358965e0 0.000000000000000e0 5.130606428358965e0 + 5.130606428358965e0 5.130606428358965e0 0.000000000000000e0 + + + false diff --git a/tests/parsers/fixtures/cp/6.6_verlet/data-file-schema.xml b/tests/parsers/fixtures/cp/6.6_verlet/data-file-schema.xml index 24e566488..774fd87a1 100644 --- a/tests/parsers/fixtures/cp/6.6_verlet/data-file-schema.xml +++ b/tests/parsers/fixtures/cp/6.6_verlet/data-file-schema.xml @@ -15,6 +15,30 @@ 1 1 + + + + 1.0e0 + H_HSCV_PBE-1.0.upf + + + 8.0e0 + O_HSCV_PBE-1.0.upf + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 2.565303214179483e0 2.565303214179483e0 2.565303214179483e0 + 2.565303214179483e0 2.565303214179483e0 2.565303214179483e0 + + + 0.000000000000000e0 5.130606428358965e0 5.130606428358965e0 + 5.130606428358965e0 0.000000000000000e0 5.130606428358965e0 + 5.130606428358965e0 5.130606428358965e0 0.000000000000000e0 + + + false diff --git a/tests/parsers/fixtures/pw/default_xml_210716/data-file-schema.xml b/tests/parsers/fixtures/pw/default_xml_210716/data-file-schema.xml index 2320df5ea..e8f1f033f 100644 --- a/tests/parsers/fixtures/pw/default_xml_210716/data-file-schema.xml +++ b/tests/parsers/fixtures/pw/default_xml_210716/data-file-schema.xml @@ -811,7 +811,7 @@ 1.316427000000000e0 1.728860139846802e0 - + 1.316431000000000e0 1.728865146636963e0 diff --git a/tests/parsers/fixtures/pw/finished_npools_too_high/data-file.xml b/tests/parsers/fixtures/pw/finished_npools_too_high/data-file.xml index d86246986..7a4d27e73 100644 --- a/tests/parsers/fixtures/pw/finished_npools_too_high/data-file.xml +++ b/tests/parsers/fixtures/pw/finished_npools_too_high/data-file.xml @@ -210,8 +210,6 @@ 0 - - diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong/data-file.xml new file mode 100644 index 000000000..a1c1ee58a --- /dev/null +++ b/tests/parsers/fixtures/pw/vcrelax_failed_charge_wrong/data-file.xml @@ -0,0 +1,398 @@ + + + + + + +
+ + +
+ + +T + + +T + + +F + + +F + + +F + + +F + + + + +None + + +free + + + 7.255773225898359E+000 + + + 7.255773225898359E+000 + 0.000000000000000E+000 + 0.000000000000000E+000 + 0.000000000000000E+000 + 0.000000000000000E+000 + 0.000000000000000E+000 + + + + + 5.302406092134177E+000 5.302406092134177E+000 -8.673617379884035E-019 + + + 5.302406092134177E+000 -4.040977760229933E-017 5.302406092134177E+000 + + +-4.443939022548928E-017 5.302406092134177E+000 5.302406092134177E+000 + + + + + + 6.841962969096137E-001 6.841962969096137E-001 -6.841962969096137E-001 + + + 6.841962969096137E-001 -6.841962969096137E-001 6.841962969096137E-001 + + +-6.841962969096137E-001 6.841962969096137E-001 6.841962969096137E-001 + + + + + + 2 + + + 1 + + + + +Si + + + 2.808550000000000E+001 + + +Si.pbe-n-rrkjus_psl.1.0.0.UPF + + + +./pseudo/ + + + + + + + + 1 + + + 1 + + +T + + +F + + +T + + +F + + + 2 + + + + + + 1 0 0 + 0 1 0 + 0 0 1 + + + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + + + 1 2 + + + + + +F + + +F + + + 1 + + + 5.000000000000000E-001 + + + 1.000000000000000E-001 + + + 0.000000000000000E+000 + + +F + + + 5.000000000000000E-001 + + +F + + +F + + + 4.499999880790710E-001 + + + 5.500000119209290E-001 + + + 0.000000000000000E+000 + + + + + + 1.500000000000000E+001 + + + 1.200000000000000E+002 + + + 869 + + +F + + + + 18763 + + + + 6615 + + + + + +F + + +F + + +F + + +F + + + + + 0 + + + 1 + + + + 0.000000000000000E+000 + + + 0.000000000000000E+000 + + + 0.000000000000000E+000 + + + +F + + + + +PBE + + +F + + +F + + + + + 4 + + + 0.000000000000000E+000 + + + 0.000000000000000E+000 + + + 0.000000000000000E+000 + + +pbc + + + + +F + + +F + + +F + + + + + 3 + + + + + + + + + 0.000000000000000E+000 + + + + + 1 + + + 1 + + + 1 + + + 1 + + + 1 + + + 1 + + + 1 + + + + + + + + 3 + + + 1 + + +F + + + 8 + + + 4 + + + 8.000000000000000E+000 + + + + + 2.022273445778091E-001 + + + + + + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + + + 2.500000000000000E-001 + + + + + + + + 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001 + + + 1.000000000000000E+000 + + + + + + + + 0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001 + + + 7.500000000000000E-001 + + + + + + + + + 869 + + + + 869 + + + + + 832 + + + + + 806 + + + + diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_fft_significant_volume_contraction/aiida.out b/tests/parsers/fixtures/pw/vcrelax_failed_fft_significant_volume_contraction/aiida.out index e69de29bb..a69284324 100644 --- a/tests/parsers/fixtures/pw/vcrelax_failed_fft_significant_volume_contraction/aiida.out +++ b/tests/parsers/fixtures/pw/vcrelax_failed_fft_significant_volume_contraction/aiida.out @@ -0,0 +1,119 @@ + + Program PWSCF v.6.6 starts on 10Feb2023 at 13:16:21 +.. CONTENT REMOVED + +! total energy = -22.66052781 Ry + estimated scf accuracy < 0.00000025 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 4.50871095 Ry + hartree contribution = 1.35513554 Ry + xc contribution = -12.27337690 Ry + ewald contribution = -16.25099740 Ry + + convergence has been achieved in 5 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 + The non-local contrib. to forces + atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 + The ionic contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + The local contribution to forces + atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + The core correction contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= 0.71 + 0.00000486 0.00000000 -0.00000000 0.71 0.00 -0.00 + -0.00000000 0.00000486 -0.00000000 -0.00 0.71 -0.00 + 0.00000000 -0.00000000 0.00000486 0.00 -0.00 0.71 + + kinetic stress (kbar) 2058.42 -0.00 0.00 + -0.00 2058.42 -0.00 + 0.00 -0.00 2058.42 + + local stress (kbar) -83.60 0.00 0.00 + 0.00 -83.60 0.00 + 0.00 0.00 -83.60 + + nonloc. stress (kbar) 1372.66 -0.00 -0.00 + -0.00 1372.66 -0.00 + -0.00 -0.00 1372.66 + + hartree stress (kbar) 222.71 -0.00 0.00 + -0.00 222.71 0.00 + 0.00 0.00 222.71 + + exc-cor stress (kbar) 2668.25 -0.00 -0.00 + -0.00 2668.25 -0.00 + -0.00 -0.00 2668.25 + + corecor stress (kbar) -3566.92 0.00 0.00 + 0.00 -3566.92 0.00 + 0.00 0.00 -3566.92 + + ewald stress (kbar) -2670.82 -0.00 -0.00 + -0.00 -2670.82 -0.00 + -0.00 -0.00 -2670.82 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + + BFGS Geometry Optimization + + number of scf cycles = 1 + number of bfgs steps = 0 + + enthalpy new = -22.6605278120 Ry + + new trust radius = 0.0004193203 bohr + new conv_thr = 0.0000010000 Ry + + new unit-cell volume = 298.46960 a.u.^3 ( 44.22863 Ang^3 ) + density = 2.10887 g/cm^3 + +CELL_PARAMETERS (angstrom) + -0.000000000 2.806884226 2.806884226 + 2.806884226 -0.000000000 2.806884226 + 2.806884226 2.806884226 -0.000000000 + +ATOMIC_POSITIONS (angstrom) +Si -0.0000000000 0.0000000000 -0.0000000000 +Si 1.4034421133 1.4034421133 1.4034421133 diff --git a/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal/data-file.xml b/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal/data-file.xml new file mode 100644 index 000000000..a1c1ee58a --- /dev/null +++ b/tests/parsers/fixtures/pw/vcrelax_failed_symmetry_not_orthogonal/data-file.xml @@ -0,0 +1,398 @@ + + + + + + +
+ + +
+ + +T + + +T + + +F + + +F + + +F + + +F + + + + +None + + +free + + + 7.255773225898359E+000 + + + 7.255773225898359E+000 + 0.000000000000000E+000 + 0.000000000000000E+000 + 0.000000000000000E+000 + 0.000000000000000E+000 + 0.000000000000000E+000 + + + + + 5.302406092134177E+000 5.302406092134177E+000 -8.673617379884035E-019 + + + 5.302406092134177E+000 -4.040977760229933E-017 5.302406092134177E+000 + + +-4.443939022548928E-017 5.302406092134177E+000 5.302406092134177E+000 + + + + + + 6.841962969096137E-001 6.841962969096137E-001 -6.841962969096137E-001 + + + 6.841962969096137E-001 -6.841962969096137E-001 6.841962969096137E-001 + + +-6.841962969096137E-001 6.841962969096137E-001 6.841962969096137E-001 + + + + + + 2 + + + 1 + + + + +Si + + + 2.808550000000000E+001 + + +Si.pbe-n-rrkjus_psl.1.0.0.UPF + + + +./pseudo/ + + + + + + + + 1 + + + 1 + + +T + + +F + + +T + + +F + + + 2 + + + + + + 1 0 0 + 0 1 0 + 0 0 1 + + + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + + + 1 2 + + + + + +F + + +F + + + 1 + + + 5.000000000000000E-001 + + + 1.000000000000000E-001 + + + 0.000000000000000E+000 + + +F + + + 5.000000000000000E-001 + + +F + + +F + + + 4.499999880790710E-001 + + + 5.500000119209290E-001 + + + 0.000000000000000E+000 + + + + + + 1.500000000000000E+001 + + + 1.200000000000000E+002 + + + 869 + + +F + + + + 18763 + + + + 6615 + + + + + +F + + +F + + +F + + +F + + + + + 0 + + + 1 + + + + 0.000000000000000E+000 + + + 0.000000000000000E+000 + + + 0.000000000000000E+000 + + + +F + + + + +PBE + + +F + + +F + + + + + 4 + + + 0.000000000000000E+000 + + + 0.000000000000000E+000 + + + 0.000000000000000E+000 + + +pbc + + + + +F + + +F + + +F + + + + + 3 + + + + + + + + + 0.000000000000000E+000 + + + + + 1 + + + 1 + + + 1 + + + 1 + + + 1 + + + 1 + + + 1 + + + + + + + + 3 + + + 1 + + +F + + + 8 + + + 4 + + + 8.000000000000000E+000 + + + + + 2.022273445778091E-001 + + + + + + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + + + 2.500000000000000E-001 + + + + + + + + 3.420981484548068E-001 -3.420981484548068E-001 -3.420981484548068E-001 + + + 1.000000000000000E+000 + + + + + + + + 0.000000000000000E+000 0.000000000000000E+000 -6.841962969096136E-001 + + + 7.500000000000000E-001 + + + + + + + + + 869 + + + + 869 + + + + + 832 + + + + + 806 + + + + diff --git a/tests/parsers/test_cp/test_cp_default_6_6_autopilot_.yml b/tests/parsers/test_cp/test_cp_default_6_6_autopilot_.yml index d7b7dfd62..32ad1ec8c 100644 --- a/tests/parsers/test_cp/test_cp_default_6_6_autopilot_.yml +++ b/tests/parsers/test_cp/test_cp_default_6_6_autopilot_.yml @@ -8,6 +8,12 @@ parameters: dft_exchange_correlation: null do_magnetization: false do_not_use_time_reversal: null + energy_accuracy_units: eV + energy_ewald_units: eV + energy_hartree_units: eV + energy_one_electron_units: eV + energy_units: eV + energy_xc_units: eV exit_status: 0 fermi_energy_units: eV fft_grid: @@ -40,10 +46,12 @@ parameters: no_time_rev_operations: null non_colinear_calculation: false number_of_atomic_wfc: 6 + number_of_atoms: 3 number_of_bands: 4 number_of_bravais_symmetries: null number_of_electrons: 8.0 number_of_k_points: 1 + number_of_species: 1 number_of_spin_components: 1 number_of_symmetries: null q_real_space: false @@ -61,7 +69,10 @@ parameters: symmetries: [] symmetries_units: crystal time_reversal_flag: true + total_number_of_scf_iterations: 0 + volume: 148.1847095290449 wall_time: ' 30.06s ' + wall_time_seconds: 30.05369710922241 warnings: [] wfc_cutoff: -27.2113834506 wfc_cutoff_units: eV diff --git a/tests/parsers/test_cp/test_cp_default_6_6_cgstep_.yml b/tests/parsers/test_cp/test_cp_default_6_6_cgstep_.yml index dbcd015fc..4fe63ade5 100644 --- a/tests/parsers/test_cp/test_cp_default_6_6_cgstep_.yml +++ b/tests/parsers/test_cp/test_cp_default_6_6_cgstep_.yml @@ -8,6 +8,12 @@ parameters: dft_exchange_correlation: null do_magnetization: false do_not_use_time_reversal: null + energy_accuracy_units: eV + energy_ewald_units: eV + energy_hartree_units: eV + energy_one_electron_units: eV + energy_units: eV + energy_xc_units: eV exit_status: 0 fermi_energy_units: eV fft_grid: @@ -39,10 +45,12 @@ parameters: no_time_rev_operations: null non_colinear_calculation: false number_of_atomic_wfc: 6 + number_of_atoms: 3 number_of_bands: 4 number_of_bravais_symmetries: null number_of_electrons: 8.0 number_of_k_points: 1 + number_of_species: 1 number_of_spin_components: 1 number_of_symmetries: null q_real_space: false @@ -60,7 +68,10 @@ parameters: symmetries: [] symmetries_units: crystal time_reversal_flag: true + total_number_of_scf_iterations: 0 + volume: 148.1847095290449 wall_time: ' 12.98s ' + wall_time_seconds: 12.97671413421631 warnings: [] wfc_cutoff: -27.2113834506 wfc_cutoff_units: eV diff --git a/tests/parsers/test_cp/test_cp_default_6_6_cgsteps_.yml b/tests/parsers/test_cp/test_cp_default_6_6_cgsteps_.yml index d53abbc7e..39547d733 100644 --- a/tests/parsers/test_cp/test_cp_default_6_6_cgsteps_.yml +++ b/tests/parsers/test_cp/test_cp_default_6_6_cgsteps_.yml @@ -8,6 +8,12 @@ parameters: dft_exchange_correlation: null do_magnetization: false do_not_use_time_reversal: null + energy_accuracy_units: eV + energy_ewald_units: eV + energy_hartree_units: eV + energy_one_electron_units: eV + energy_units: eV + energy_xc_units: eV exit_status: 0 fermi_energy_units: eV fft_grid: @@ -40,10 +46,12 @@ parameters: no_time_rev_operations: null non_colinear_calculation: false number_of_atomic_wfc: 6 + number_of_atoms: 3 number_of_bands: 4 number_of_bravais_symmetries: null number_of_electrons: 8.0 number_of_k_points: 1 + number_of_species: 1 number_of_spin_components: 1 number_of_symmetries: null q_real_space: false @@ -61,7 +69,10 @@ parameters: symmetries: [] symmetries_units: crystal time_reversal_flag: true + total_number_of_scf_iterations: 0 + volume: 148.1847095290449 wall_time: ' 1m 4.64s ' + wall_time_seconds: 64.62275910377502 warnings: [] wfc_cutoff: -27.2113834506 wfc_cutoff_units: eV diff --git a/tests/parsers/test_cp/test_cp_default_6_6_verlet_.yml b/tests/parsers/test_cp/test_cp_default_6_6_verlet_.yml index bea944894..fb02c7f84 100644 --- a/tests/parsers/test_cp/test_cp_default_6_6_verlet_.yml +++ b/tests/parsers/test_cp/test_cp_default_6_6_verlet_.yml @@ -13,6 +13,12 @@ parameters: - -17.169568730633 ekinc: - 0.000192136113548 + energy_accuracy_units: eV + energy_ewald_units: eV + energy_hartree_units: eV + energy_one_electron_units: eV + energy_units: eV + energy_xc_units: eV enthal: - -17.171998741366 etot: @@ -49,10 +55,12 @@ parameters: no_time_rev_operations: null non_colinear_calculation: false number_of_atomic_wfc: 6 + number_of_atoms: 3 number_of_bands: 4 number_of_bravais_symmetries: null number_of_electrons: 8.0 number_of_k_points: 1 + number_of_species: 1 number_of_spin_components: 1 number_of_symmetries: null q_real_space: false @@ -74,11 +82,14 @@ parameters: tempp: - 157.04 time_reversal_flag: true + total_number_of_scf_iterations: 0 vnhh: - 0.0 vnhp: - 0.0 + volume: 148.1847095290449 wall_time: ' 5.84s ' + wall_time_seconds: 5.827935934066772 warnings: [] wfc_cutoff: -27.2113834506 wfc_cutoff_units: eV diff --git a/tests/parsers/test_neb.py b/tests/parsers/test_neb.py index 320dce0a3..a452789da 100644 --- a/tests/parsers/test_neb.py +++ b/tests/parsers/test_neb.py @@ -57,7 +57,7 @@ def test_neb_default(fixture_localhost, generate_calc_job_node, generate_parser, assert calcfunction.is_finished, calcfunction.exception assert calcfunction.is_finished_ok, calcfunction.exit_message - assert not orm.Log.collection.get_logs_for(node) + assert not [l for l in orm.Log.collection.get_logs_for(node) if "key 'symmetries' is not present" not in l.message] assert 'output_parameters' in results assert 'output_mep' in results assert 'output_trajectory' in results @@ -89,7 +89,7 @@ def test_neb_all_iterations( assert calcfunction.is_finished, calcfunction.exception assert calcfunction.is_finished_ok, calcfunction.exit_message - assert not orm.Log.collection.get_logs_for(node) + assert not [l for l in orm.Log.collection.get_logs_for(node) if "key 'symmetries' is not present" not in l.message] assert 'output_parameters' in results assert 'output_mep' in results assert 'output_trajectory' in results diff --git a/tests/parsers/test_neb/test_neb_default.yml b/tests/parsers/test_neb/test_neb_default.yml index 7d1e6897f..4209c6e72 100644 --- a/tests/parsers/test_neb/test_neb_default.yml +++ b/tests/parsers/test_neb/test_neb_default.yml @@ -72,6 +72,12 @@ parameters: dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false + energy_accuracy_units: eV + energy_ewald_units: eV + energy_hartree_units: eV + energy_one_electron_units: eV + energy_units: eV + energy_xc_units: eV exit_status: 0 fermi_energy: -4.881992893994388 fermi_energy_units: eV @@ -161,8 +167,9 @@ parameters: t_rev: '0' symmetries_units: crystal time_reversal_flag: true - total_number_of_scf_iterations: 9 + total_number_of_scf_iterations: 0 volume: 44.45541285717334 + wall_time_seconds: 0.7156929969787598 wfc_cutoff: 272.113834506 wfc_cutoff_units: eV pw_output_image_2: @@ -184,6 +191,12 @@ parameters: dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false + energy_accuracy_units: eV + energy_ewald_units: eV + energy_hartree_units: eV + energy_one_electron_units: eV + energy_units: eV + energy_xc_units: eV exit_status: 0 fermi_energy: -3.164074384828897 fermi_energy_units: eV @@ -273,8 +286,9 @@ parameters: t_rev: '0' symmetries_units: crystal time_reversal_flag: true - total_number_of_scf_iterations: 110 + total_number_of_scf_iterations: 0 volume: 44.45541285717334 + wall_time_seconds: 11.15338492393494 wfc_cutoff: 272.113834506 wfc_cutoff_units: eV pw_output_image_3: @@ -296,6 +310,12 @@ parameters: dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false + energy_accuracy_units: eV + energy_ewald_units: eV + energy_hartree_units: eV + energy_one_electron_units: eV + energy_units: eV + energy_xc_units: eV exit_status: 0 fermi_energy: -4.881971815620302 fermi_energy_units: eV @@ -385,8 +405,9 @@ parameters: t_rev: '0' symmetries_units: crystal time_reversal_flag: true - total_number_of_scf_iterations: 9 + total_number_of_scf_iterations: 0 volume: 44.45541285717334 + wall_time_seconds: 2.380792856216431 wfc_cutoff: 272.113834506 wfc_cutoff_units: eV restart_mode: from_scratch diff --git a/tests/parsers/test_pw.py b/tests/parsers/test_pw.py index 5aaec4765..ba7b99d81 100644 --- a/tests/parsers/test_pw.py +++ b/tests/parsers/test_pw.py @@ -870,13 +870,12 @@ def test_pw_vcrelax_success_fractional( assert calcfunction.is_finished, calcfunction.exception assert calcfunction.is_finished_ok, calcfunction.exit_message - assert not orm.Log.collection.get_logs_for(node), [log.message for log in orm.Log.collection.get_logs_for(node)] - assert 'output_kpoints' in results + assert 'output_band' in results assert 'output_parameters' in results assert 'output_structure' in results assert 'output_trajectory' in results data_regression.check({ - 'output_kpoints': results['output_kpoints'].base.attributes.all, + 'output_band': results['output_band'].base.attributes.all, 'output_parameters': results['output_parameters'].get_dict(), 'output_structure': results['output_structure'].base.attributes.all, 'output_trajectory': results['output_trajectory'].base.attributes.all, diff --git a/tests/parsers/test_pw/test_pw_default.yml b/tests/parsers/test_pw/test_pw_default.yml index 782a6b32f..0d7234c76 100644 --- a/tests/parsers/test_pw/test_pw_default.yml +++ b/tests/parsers/test_pw/test_pw_default.yml @@ -40,18 +40,18 @@ output_parameters: dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false - energy: -308.19211637089194 + energy: -308.1921164161265 energy_accuracy: 5.850447441879e-06 energy_accuracy_units: eV - energy_ewald: -228.56124983709822 + energy_ewald: -228.56124979086937 energy_ewald_units: eV - energy_hartree: 17.261456192371742 + energy_hartree: 17.261456154012986 energy_hartree_units: eV energy_one_electron: 71.73635575044175 energy_one_electron_units: eV energy_threshold: 1.58e-08 energy_units: eV - energy_xc: -168.62867861266415 + energy_xc: -168.6286785890933 energy_xc_units: eV estimated_ram_per_process: 60.43 estimated_ram_per_process_units: MB @@ -210,7 +210,7 @@ output_parameters: total_number_of_scf_iterations: 6 volume: 40.02575122514992 wall_time: ' 1.46s ' - wall_time_seconds: 1.46 + wall_time_seconds: 1.460242033004761 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_trajectory: diff --git a/tests/parsers/test_pw/test_pw_default_xml_190304_.yml b/tests/parsers/test_pw/test_pw_default_xml_190304_.yml index 073d50ca3..28a55da19 100644 --- a/tests/parsers/test_pw/test_pw_default_xml_190304_.yml +++ b/tests/parsers/test_pw/test_pw_default_xml_190304_.yml @@ -38,18 +38,18 @@ output_parameters: dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false - energy: -308.19209487389907 + energy: -308.19209489350624 energy_accuracy: 7.3470735316620004e-06 energy_accuracy_units: eV - energy_ewald: -228.56124874864287 + energy_ewald: -228.5612487918352 energy_ewald_units: eV - energy_hartree: 17.268104885747146 + energy_hartree: 17.268104860594963 energy_hartree_units: eV energy_one_electron: 71.73307378548377 energy_one_electron_units: eV energy_threshold: 3.84e-06 energy_units: eV - energy_xc: -168.63202466043015 + energy_xc: -168.63202468460497 energy_xc_units: eV estimated_ram_per_process: 60.62 estimated_ram_per_process_units: MB diff --git a/tests/parsers/test_pw/test_pw_default_xml_191206_.yml b/tests/parsers/test_pw/test_pw_default_xml_191206_.yml index 726799ee2..752bbfa75 100644 --- a/tests/parsers/test_pw/test_pw_default_xml_191206_.yml +++ b/tests/parsers/test_pw/test_pw_default_xml_191206_.yml @@ -40,12 +40,12 @@ output_parameters: dft_exchange_correlation: PBE do_magnetization: true do_not_use_time_reversal: false - energy: -2143.1162137587985 + energy: -2143.1162137378774 energy_accuracy: 2.0408537587949997e-06 energy_accuracy_units: eV - energy_ewald: -293.45435326949035 + energy_ewald: -293.45435333463195 energy_ewald_units: eV - energy_hartree: 0.7964846767295108 + energy_hartree: 0.7964846306897443 energy_hartree_units: eV energy_one_center_paw: -1886.914354775339 energy_one_center_paw_units: eV @@ -53,7 +53,7 @@ output_parameters: energy_one_electron_units: eV energy_threshold: 2.42e-08 energy_units: eV - energy_xc: -141.14071798038765 + energy_xc: -141.14071794261073 energy_xc_units: eV estimated_ram_per_process: 1.83 estimated_ram_per_process_units: MB @@ -213,7 +213,7 @@ output_parameters: total_number_of_scf_iterations: 25 volume: 66.4094599931859 wall_time: ' 8.52s ' - wall_time_seconds: 8.52 + wall_time_seconds: 8.517807006835938 wfc_cutoff: 136.056917253 wfc_cutoff_units: eV output_trajectory: diff --git a/tests/parsers/test_pw/test_pw_default_xml_200420_.yml b/tests/parsers/test_pw/test_pw_default_xml_200420_.yml index 64ed6dbb8..2c2e85bba 100644 --- a/tests/parsers/test_pw/test_pw_default_xml_200420_.yml +++ b/tests/parsers/test_pw/test_pw_default_xml_200420_.yml @@ -40,18 +40,18 @@ output_parameters: dft_exchange_correlation: rvv10 do_magnetization: false do_not_use_time_reversal: false - energy: -308.1140383401864 + energy: -308.1140384038714 energy_accuracy: 2.3129675933009997e-06 energy_accuracy_units: eV - energy_ewald: -230.6425546779617 + energy_ewald: -230.6425546117371 energy_ewald_units: eV - energy_hartree: 16.95156030434301 + energy_hartree: 16.95156030724784 energy_hartree_units: eV energy_one_electron: 74.67765514038236 energy_one_electron_units: eV energy_threshold: 2.85e-08 energy_units: eV - energy_xc: -169.10069924300697 + energy_xc: -169.10069929819952 energy_xc_units: eV estimated_ram_per_process: 59.23 estimated_ram_per_process_units: MB @@ -210,7 +210,7 @@ output_parameters: total_number_of_scf_iterations: 6 volume: 38.95192982448077 wall_time: ' 2.88s ' - wall_time_seconds: 2.88 + wall_time_seconds: 2.874652862548828 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_trajectory: diff --git a/tests/parsers/test_pw/test_pw_default_xml_210716_.yml b/tests/parsers/test_pw/test_pw_default_xml_210716_.yml index 95621d06a..1b3325c7c 100644 --- a/tests/parsers/test_pw/test_pw_default_xml_210716_.yml +++ b/tests/parsers/test_pw/test_pw_default_xml_210716_.yml @@ -40,18 +40,18 @@ output_parameters: dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false - energy: -308.1921068469078 + energy: -308.19210684159935 energy_accuracy: 4.353821352096e-06 energy_accuracy_units: eV - energy_ewald: -228.56124983709822 + energy_ewald: -228.56124979086974 energy_ewald_units: eV - energy_hartree: 17.26509231348533 + energy_hartree: 17.26509233253608 energy_hartree_units: eV energy_one_electron: 71.7346134055594 energy_one_electron_units: eV energy_threshold: 4.7e-07 energy_units: eV - energy_xc: -168.63056286491118 + energy_xc: -168.63056284066548 energy_xc_units: eV estimated_ram_per_process: 60.43 estimated_ram_per_process_units: MB @@ -210,7 +210,7 @@ output_parameters: total_number_of_scf_iterations: 5 volume: 40.02575122514992 wall_time: ' 1.73s ' - wall_time_seconds: 1.73 + wall_time_seconds: 1.728860139846802 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_trajectory: diff --git a/tests/parsers/test_pw/test_pw_default_xml_211101_.yml b/tests/parsers/test_pw/test_pw_default_xml_211101_.yml index a490bf6f0..4b2a33727 100644 --- a/tests/parsers/test_pw/test_pw_default_xml_211101_.yml +++ b/tests/parsers/test_pw/test_pw_default_xml_211101_.yml @@ -41,12 +41,12 @@ output_parameters: dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false - energy: -301.13084549623767 + energy: -301.1308454569434 energy_accuracy: 5.034105938361e-10 energy_accuracy_units: eV - energy_ewald: -226.94264327872125 + energy_ewald: -226.94264323150367 energy_ewald_units: eV - energy_hartree: 20.06819216184004 + energy_hartree: 20.068192142471858 energy_hartree_units: eV energy_one_electron: 75.27409614801627 energy_one_electron_units: eV @@ -54,7 +54,7 @@ output_parameters: energy_smearing_units: eV energy_threshold: 9.09e-11 energy_units: eV - energy_xc: -169.5304905273728 + energy_xc: -169.53049050297713 energy_xc_units: eV estimated_ram_per_process: 66.37 estimated_ram_per_process_units: MB @@ -137,7 +137,7 @@ output_parameters: total_number_of_scf_iterations: 9 volume: 40.888292209588194 wall_time: ' 1.96s ' - wall_time_seconds: 1.96 + wall_time_seconds: 1.952980041503906 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_trajectory: diff --git a/tests/parsers/test_pw/test_pw_default_xml_220603_.yml b/tests/parsers/test_pw/test_pw_default_xml_220603_.yml index 940d28ce9..1b5d9af4d 100644 --- a/tests/parsers/test_pw/test_pw_default_xml_220603_.yml +++ b/tests/parsers/test_pw/test_pw_default_xml_220603_.yml @@ -41,12 +41,12 @@ output_parameters: dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false - energy: -308.21974803416 + energy: -308.2197480972082 energy_accuracy: 3.4014229313250003e-09 energy_accuracy_units: eV - energy_ewald: -226.94264327872125 + energy_ewald: -226.94264323150367 energy_ewald_units: eV - energy_hartree: 17.515728066976855 + energy_hartree: 17.515728022493477 energy_hartree_units: eV energy_one_electron: 69.50328254769163 energy_one_electron_units: eV @@ -54,7 +54,7 @@ output_parameters: energy_smearing_units: eV energy_threshold: 3.46e-11 energy_units: eV - energy_xc: -168.29643006975684 + energy_xc: -168.2964300631879 energy_xc_units: eV fermi_energy: 6.6793 fermi_energy_units: eV @@ -143,10 +143,12 @@ output_parameters: total_number_of_scf_iterations: 8 volume: 40.888292209588194 wall_time: ' 2.02s ' - wall_time_seconds: 2.02 + wall_time_seconds: 2.017408132553101 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_trajectory: + array|atomic_species_name: + - 2 array|cells: - 1 - 3 diff --git a/tests/parsers/test_pw/test_pw_default_xml_230310_.yml b/tests/parsers/test_pw/test_pw_default_xml_230310_.yml index 9866ad8e0..0f4493b77 100644 --- a/tests/parsers/test_pw/test_pw_default_xml_230310_.yml +++ b/tests/parsers/test_pw/test_pw_default_xml_230310_.yml @@ -40,22 +40,20 @@ output_parameters: dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false - energy: -5389.18165070053 + energy: -5389.181650709915 energy_accuracy: 1.904796841542e-09 energy_accuracy_units: eV - energy_ewald: -2871.643067443084 + energy_ewald: -2871.643067420251 energy_ewald_units: eV - energy_hartree: 2004.5207643671479 + energy_hartree: 2004.5207643468418 energy_hartree_units: eV - energy_hubbard: 2.348695187373217 - energy_hubbard_units: eV energy_one_center_paw: -259.01286986126746 energy_one_center_paw_units: eV energy_one_electron: -3570.764777984203 energy_one_electron_units: eV energy_threshold: 1.62e-11 energy_units: eV - energy_xc: -694.6303949664962 + energy_xc: -694.630394975526 energy_xc_units: eV estimated_ram_per_process: 12.95 estimated_ram_per_process_units: MB @@ -153,7 +151,7 @@ output_parameters: total_number_of_scf_iterations: 25 volume: 32.172251504341325 wall_time: ' 1m40.44s ' - wall_time_seconds: 100.44 + wall_time_seconds: 100.4280431270599 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_trajectory: @@ -171,8 +169,6 @@ output_trajectory: - 1 array|energy_hartree: - 1 - array|energy_hubbard: - - 1 array|energy_one_center_paw: - 1 array|energy_one_electron: diff --git a/tests/parsers/test_pw/test_pw_failed_interrupted_stdout.yml b/tests/parsers/test_pw/test_pw_failed_interrupted_stdout.yml index 2a742b347..d41ec985f 100644 --- a/tests/parsers/test_pw/test_pw_failed_interrupted_stdout.yml +++ b/tests/parsers/test_pw/test_pw_failed_interrupted_stdout.yml @@ -11,18 +11,18 @@ creator_version: '6.6' dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false -energy: -308.19187541409156 +energy: -308.1921164161265 energy_accuracy: 7.3470735316620004e-06 energy_accuracy_units: eV -energy_ewald: -228.56124874864287 +energy_ewald: -228.56124979086937 energy_ewald_units: eV -energy_hartree: 17.268075769566853 +energy_hartree: 17.261456154012986 energy_hartree_units: eV energy_one_electron: 71.73308779934625 energy_one_electron_units: eV energy_threshold: 3.84e-06 energy_units: eV -energy_xc: -168.63179023436172 +energy_xc: -168.6286785890933 energy_xc_units: eV estimated_ram_per_process: 10.86 estimated_ram_per_process_units: MB @@ -70,7 +70,7 @@ occupations: fixed q_real_space: false rho_cutoff: 3265.366014072 rho_cutoff_units: eV -scf_iterations: 5 +scf_iterations: 6 smooth_fft_grid: - 32 - 32 @@ -82,7 +82,8 @@ starting_magnetization: symmetries: [] symmetries_units: crystal time_reversal_flag: true -total_number_of_scf_iterations: 5 +total_number_of_scf_iterations: 6 volume: 40.02575122514992 +wall_time_seconds: 1.460242033004761 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV diff --git a/tests/parsers/test_pw/test_pw_failed_out_of_walltime.yml b/tests/parsers/test_pw/test_pw_failed_out_of_walltime.yml index 81f16338a..20b388392 100644 --- a/tests/parsers/test_pw/test_pw_failed_out_of_walltime.yml +++ b/tests/parsers/test_pw/test_pw_failed_out_of_walltime.yml @@ -16,6 +16,16 @@ output_parameters: dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false + energy: -308.2279513772115 + energy_accuracy_units: eV + energy_ewald: -221.151657942158 + energy_ewald_units: eV + energy_hartree: 17.146885304770123 + energy_hartree_units: eV + energy_one_electron_units: eV + energy_units: eV + energy_xc: -166.4568154219947 + energy_xc_units: eV estimated_ram_per_process: 72.79 estimated_ram_per_process_units: MB exit_status: 0 @@ -170,10 +180,10 @@ output_parameters: t_rev: '0' symmetries_units: crystal time_reversal_flag: true - total_number_of_scf_iterations: 2 + total_number_of_scf_iterations: 1 volume: 44.18518721311423 wall_time: ' 1.32s ' - wall_time_seconds: 1.32 + wall_time_seconds: 1.32125997543335 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_trajectory: @@ -183,6 +193,14 @@ output_trajectory: - 1 - 3 - 3 + array|energy: + - 1 + array|energy_ewald: + - 1 + array|energy_hartree: + - 1 + array|energy_xc: + - 1 array|positions: - 1 - 2 diff --git a/tests/parsers/test_pw/test_pw_failed_out_of_walltime_interrupted.yml b/tests/parsers/test_pw/test_pw_failed_out_of_walltime_interrupted.yml index 861849b6f..2ca93240c 100644 --- a/tests/parsers/test_pw/test_pw_failed_out_of_walltime_interrupted.yml +++ b/tests/parsers/test_pw/test_pw_failed_out_of_walltime_interrupted.yml @@ -16,6 +16,16 @@ output_parameters: dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false + energy: -308.2279513772115 + energy_accuracy_units: eV + energy_ewald: -221.151657942158 + energy_ewald_units: eV + energy_hartree: 17.146885304770123 + energy_hartree_units: eV + energy_one_electron_units: eV + energy_units: eV + energy_xc: -166.4568154219947 + energy_xc_units: eV estimated_ram_per_process: 72.79 estimated_ram_per_process_units: MB exit_status: 0 @@ -170,8 +180,9 @@ output_parameters: t_rev: '0' symmetries_units: crystal time_reversal_flag: true - total_number_of_scf_iterations: 2 + total_number_of_scf_iterations: 1 volume: 44.18518721311423 + wall_time_seconds: 1.32125997543335 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_trajectory: @@ -181,6 +192,14 @@ output_trajectory: - 1 - 3 - 3 + array|energy: + - 1 + array|energy_ewald: + - 1 + array|energy_hartree: + - 1 + array|energy_xc: + - 1 array|positions: - 1 - 2 diff --git a/tests/parsers/test_pw/test_pw_failed_scf_not_converged.yml b/tests/parsers/test_pw/test_pw_failed_scf_not_converged.yml index f81d30b51..66e786d5b 100644 --- a/tests/parsers/test_pw/test_pw_failed_scf_not_converged.yml +++ b/tests/parsers/test_pw/test_pw_failed_scf_not_converged.yml @@ -12,7 +12,17 @@ output_parameters: dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false + energy: -308.1663003242467 + energy_accuracy_units: eV + energy_ewald: -228.56124979086937 + energy_ewald_units: eV + energy_hartree: 17.584863569907426 + energy_hartree_units: eV + energy_one_electron_units: eV energy_threshold: 0.00122 + energy_units: eV + energy_xc: -168.81401165062877 + energy_xc_units: eV estimated_ram_per_process: 60.43 estimated_ram_per_process_units: MB exit_status: 0 @@ -74,16 +84,26 @@ output_parameters: total_number_of_scf_iterations: 2 volume: 40.02575122514992 wall_time: ' 0.77s ' - wall_time_seconds: 0.77 + wall_time_seconds: 0.7707970142364502 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_trajectory: + array|atomic_species_name: + - 2 array|cells: - 1 - 3 - 3 + array|energy: + - 1 + array|energy_ewald: + - 1 + array|energy_hartree: + - 1 array|energy_threshold: - 1 + array|energy_xc: + - 1 array|positions: - 1 - 2 diff --git a/tests/parsers/test_pw/test_pw_initialization_xml_new.yml b/tests/parsers/test_pw/test_pw_initialization_xml_new.yml index 94c450111..f99a94c0e 100644 --- a/tests/parsers/test_pw/test_pw_initialization_xml_new.yml +++ b/tests/parsers/test_pw/test_pw_initialization_xml_new.yml @@ -12,6 +12,12 @@ output_parameters: dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false + energy_accuracy_units: eV + energy_ewald_units: eV + energy_hartree_units: eV + energy_one_electron_units: eV + energy_units: eV + energy_xc_units: eV estimated_ram_per_process: 60.62 estimated_ram_per_process_units: MB exit_status: 0 @@ -25,7 +31,6 @@ output_parameters: has_dipole_correction: false has_electric_field: false inversion_symmetry: true - lattice_parameter_initial: 3.8396039900873213 lattice_symmetries: [] lda_plus_u_calculation: false lkpoint_dir: false @@ -55,6 +60,7 @@ output_parameters: q_real_space: false rho_cutoff: 3265.366014072 rho_cutoff_units: eV + scf_iterations: 0 smooth_fft_grid: - 32 - 32 @@ -162,9 +168,10 @@ output_parameters: t_rev: '0' symmetries_units: crystal time_reversal_flag: true - volume: 40.02575697370363 + total_number_of_scf_iterations: 0 + volume: 40.02575174999999 wall_time: ' 0.53s ' - wall_time_seconds: 0.53 + wall_time_seconds: 0.5325949192047119 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_trajectory: @@ -178,6 +185,8 @@ output_trajectory: - 1 - 2 - 3 + array|scf_iterations: + - 1 array|steps: - 1 symbols: diff --git a/tests/parsers/test_pw/test_pw_relax_success.yml b/tests/parsers/test_pw/test_pw_relax_success.yml index 06a6cfe3f..a369902b0 100644 --- a/tests/parsers/test_pw/test_pw_relax_success.yml +++ b/tests/parsers/test_pw/test_pw_relax_success.yml @@ -44,18 +44,18 @@ output_parameters: dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false - energy: -308.19211637089194 + energy: -308.1921163834538 energy_accuracy: 5.850447441879e-06 energy_accuracy_units: eV - energy_ewald: -228.56125078949665 + energy_ewald: -228.56125079265013 energy_ewald_units: eV - energy_hartree: 17.261455512087156 + energy_hartree: 17.2614555091592 energy_hartree_units: eV energy_one_electron: 71.73635738312475 energy_one_electron_units: eV energy_threshold: 1.58e-08 energy_units: eV - energy_xc: -168.6286784766072 + energy_xc: -168.6286785361748 energy_xc_units: eV estimated_ram_per_process: 61.08 estimated_ram_per_process_units: MB @@ -217,7 +217,7 @@ output_parameters: total_number_of_scf_iterations: 6 volume: 40.02575069884449 wall_time: ' 1.22s ' - wall_time_seconds: 1.22 + wall_time_seconds: 1.218951940536499 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_structure: diff --git a/tests/parsers/test_pw/test_pw_vcrelax_success.yml b/tests/parsers/test_pw/test_pw_vcrelax_success.yml index 04d282a08..be311983b 100644 --- a/tests/parsers/test_pw/test_pw_vcrelax_success.yml +++ b/tests/parsers/test_pw/test_pw_vcrelax_success.yml @@ -44,18 +44,18 @@ output_parameters: dft_exchange_correlation: PBE do_magnetization: false do_not_use_time_reversal: false - energy: -308.312179661465 + energy: -308.3121796951208 energy_accuracy: 6.3946751108909995e-06 energy_accuracy_units: eV - energy_ewald: -221.07922634726202 + energy_ewald: -221.07922633153936 energy_ewald_units: eV - energy_hartree: 18.436435158182864 + energy_hartree: 18.436435137719627 energy_hartree_units: eV energy_one_electron: 61.30947947215701 energy_one_electron_units: eV energy_threshold: 1.57e-07 energy_units: eV - energy_xc: -166.97886808059974 + energy_xc: -166.97886803622794 energy_xc_units: eV estimated_ram_per_process: 73.36 estimated_ram_per_process_units: MB @@ -219,7 +219,7 @@ output_parameters: total_number_of_scf_iterations: 11 volume: 44.22863027665892 wall_time: ' 12.50s ' - wall_time_seconds: 12.5 + wall_time_seconds: 12.50025296211243 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_structure: diff --git a/tests/parsers/test_pw/test_pw_vcrelax_success_fractional.yml b/tests/parsers/test_pw/test_pw_vcrelax_success_fractional.yml index 70e108d99..019d5ff2b 100644 --- a/tests/parsers/test_pw/test_pw_vcrelax_success_fractional.yml +++ b/tests/parsers/test_pw/test_pw_vcrelax_success_fractional.yml @@ -1,70 +1,90 @@ -output_kpoints: +output_band: + array|bands: + - 3 + - 4 array|kpoints: - - 8 - 3 + - 3 + array|occupations: + - 3 + - 4 array|weights: - - 8 + - 3 cell: - - - -2.7430670057917443 - - 1.4108742577232433e-17 - - 2.7430670057917443 - - - -2.131237916636792e-17 - - 2.7430670057917443 - - 2.7430670057917443 - - - -2.7430670057917443 - - 2.7430670057917443 - - 2.9030995006664494e-17 + - - -2.294940316732371e-19 + - 2.8065434552961417 + - 2.8065434552961417 + - - 2.8065434552961417 + - 0.0 + - 2.8065434552961417 + - - 2.8065434552961417 + - 2.8065434552961417 + - 2.294940316732371e-19 + label_numbers: [] + labels: [] pbc1: true pbc2: true pbc3: true + units: eV output_parameters: beta_real_space: false charge_density: ./charge-density.dat constraint_mag: 0 + convergence_info: + opt_conv: + convergence_achieved: true + grad_norm: 1.076836060173371e-27 + n_opt_steps: 1 + scf_conv: + convergence_achieved: true + n_scf_steps: 5 + scf_error: 2.36670124147713e-07 creator_name: pwscf - creator_version: '6.1' - dft_exchange_correlation: ' SLA PW PBE PBE' + creator_version: '6.6' + dft_exchange_correlation: PBE + do_magnetization: false do_not_use_time_reversal: false - energy: -213.9987242355248 + energy: -308.31217947507594 energy_accuracy: 7.211016614409e-10 energy_accuracy_units: eV - energy_ewald: -226.2226146981867 + energy_ewald: -221.10606884994306 energy_ewald_units: eV - energy_hartree: 15.568584734452113 + energy_hartree: 18.432087423614103 energy_hartree_units: eV energy_one_electron: 61.84476629690864 energy_one_electron_units: eV energy_threshold: 7.7e-12 energy_units: eV - energy_xc: -65.18946056869883 + energy_xc: -166.98467674723068 energy_xc_units: eV estimated_ram_per_process: 12.05 estimated_ram_per_process_units: MB - fermi_energy: 5.955412275759516 + exit_status: 0 + fermi_energy: 5.493739301504403 fermi_energy_units: eV fft_grid: - 40 - 40 - 40 - final_scf: true forces_units: ev / angstrom - format_name: qexml - format_version: 1.4.0 + format_name: QEXSD + format_version: 20.04.20 has_dipole_correction: false has_electric_field: false init_wall_time_seconds: 0.6 inversion_symmetry: true + lattice_symmetries: [] lda_plus_u_calculation: false - lkpoint_dir: true + lkpoint_dir: false lsda: false magnetization_angle1: - 0.0 magnetization_angle2: - 0.0 monkhorst_pack_grid: - - 4 - - 4 - - 4 + - 2 + - 2 + - 2 monkhorst_pack_offset: - 0 - 0 @@ -77,21 +97,19 @@ output_parameters: number_of_bands: 4 number_of_bravais_symmetries: 48 number_of_electrons: 8.0 - number_of_k_points: 8 + number_of_k_points: 3 number_of_species: 1 number_of_spin_components: 1 number_of_symmetries: 48 - pointgroup_international: m-3m - pointgroup_schoenflies: O_h - pp_check_flag: true + occupations: fixed q_real_space: false rho_cutoff: 3265.366014072 rho_cutoff_units: eV - scf_iterations: 8 + scf_iterations: 5 smooth_fft_grid: - - 25 - - 25 - - 25 + - 32 + - 32 + - 32 spin_orbit_calculation: false spin_orbit_domag: false starting_magnetization: @@ -198,23 +216,23 @@ output_parameters: time_reversal_flag: true total_force: 0.0 total_force_units: ev / angstrom - total_number_of_scf_iterations: 33 - volume: 41.279957817055546 + total_number_of_scf_iterations: 11 + volume: 44.212524019831406 wall_time: ' 10.50s ' - wall_time_seconds: 10.5 + wall_time_seconds: 13.89560699462891 wfc_cutoff: 408.170751759 wfc_cutoff_units: eV output_structure: cell: - - - -2.7430670057917443 - - 1.4108742577232433e-17 - - 2.7430670057917443 - - - -2.131237916636792e-17 - - 2.7430670057917443 - - 2.7430670057917443 - - - -2.7430670057917443 - - 2.7430670057917443 - - 2.9030995006664494e-17 + - - -2.294940316732371e-19 + - 2.8065434552961417 + - 2.8065434552961417 + - - 2.8065434552961417 + - 0.0 + - 2.8065434552961417 + - - 2.8065434552961417 + - 2.8065434552961417 + - 2.294940316732371e-19 kinds: - mass: 28.0855 name: Si @@ -228,49 +246,49 @@ output_structure: sites: - kind_name: Si position: - - -6.9058233802809814e-34 - - 4.143494028168588e-34 - - -3.6661766171149785e-34 + - 0.0 + - 0.0 + - 0.0 - kind_name: Si position: - - -1.3715335028958717 - - 1.3715335028958717 - - 1.3715335028958717 + - 1.4032717277480915 + - 1.4032717277480915 + - 1.4032717277480915 output_trajectory: array|atomic_species_name: - 2 array|cells: - - 4 + - 2 - 3 - 3 array|energy: - - 5 + - 3 array|energy_accuracy: - 5 array|energy_ewald: - - 5 + - 3 array|energy_hartree: - - 5 + - 3 array|energy_one_electron: - 5 array|energy_threshold: - 5 array|energy_xc: - - 5 + - 3 array|forces: - - 5 + - 3 - 2 - 3 array|positions: - - 4 + - 2 - 2 - 3 array|scf_accuracy: - 33 array|scf_iterations: - - 5 + - 3 array|steps: - - 4 + - 2 array|stress: - 5 - 3