- Structural optimization at finite temperatures based on SCPH or QHA.
Note The structural optimization of the current version CANNOT be used with thermal conductivity calculations or bubble corrections. The standard SCPH dispersion and thermodynamic properties are correctly calculated for relaxed configurations.
- Fix a bug in group velocity when NONANALYTIC=3
- Fix a bug in xml writer in the previous version
FC_ZERO_THR
tag (alm) for solving #71STOP_CRITERION
tag (alm) for stopping the cross-validation calculation when appropriateFC3_SHENGBTE
tag (alm) for saving third-order force constants for ShengBTE formatZMODE
tag (anphon) for computing mode effective chargesUCORR
andSHIFT_UCORR
tags (anphon) for computing displacement-displacement correlation functionextract.py
can extract data from vaspout.h5 for VASP6
- Update the predefined values of atomic weights and isotope factors
- Add new lines before printing warning/error messages. #61
- Make non-analytic correction of dynamical matrix to be periodic in G
- The file suffix for phonon eigenvectors is .evec, .band.evec, or .mesh.evec depending on the input KPMODE.
scph_to_qefc.py
now accepts ibrav/=0 and .fc files containing the macroscopic field
- Fix minor typos in the documentation pages
- For OpenMX, displace.py now generates atomic positions in Cartesian coordinate instead of the fractional coordinate.
- Refactor the codes for future major release (This release does not change the user interface.)
- Fix a few bugs in the SCP class. The stability of the phonon frequency interpolation has been improved.
- Fix other minor bugs and typos in documentation and header parts of output files.
- CMake installation option
FC_BASIS
tag (alm) for better stability of force constant symmetrizationNONCOLLINEAR
tag (alm) for phonon calculations with noncollinear magnetismNMAXSAVE
tag (alm) that controls the maximum order of anharmonic terms to be saved in a fileLMODEL = adaptive-lasso
(alm) that performs adaptive LASSOKAPPA_COHERENT
tag (anphon) for computing the coherent part of thermal conductivityANIME_FRAMES
tag (anphon) that controls the number of frames saved for animation outputsextract.py
can extract the dielectric tensor and Born effective charges from vasprun.xml (VASP) and ph.x outputs (Quantum ESPRESSO) by the--get born
option.fc_virtual.cpp
which perform a virtual crystal approximation (VCA) like interpolation of force constants
- The old tags
DFILE
andFFILE
are not obsolete. UseDFSET
instead. - The filename extension of
PREFIX
.enet_cv is changed asPREFIX
.cvset. CV_MINALPHA
andCV_MAXALPHA
are now set automatically (by default)- The default value of
CV_NALPHA
is changed to 50 - The header part in PREFIX.evec has been modified slightly. Please be careful if you are using PREFIX.evec for further analyses.
plotband.py
now works nicely for discontinuous BZ paths.- When
BCONNECT > 0
and KPMODE = 1, phonon velocities, polarization vectors, and Grüneisen parameters are also reordered before saved in files. - Support command line usage of
dfc2
- The tetrahedron method (
ISMEAR = -1
) now works correctly even when the number of momentum points along each axis is only one. (fix issue #10) - Fix an issue of MPI communicators when sending large messages (> 2^31-1).
- The parser for LAMMPS now can read *.lammps file that contains charge entries. (fix issue #13)
- Fix a bug in the
ANIME
option
- An interface to OpenMX code (contributed by Yuto Tanaka)
- Compressive sensing approach (
LMODEL = enet
) in alm code. Many new variables related to compressive sensing are also added. See the documentation page for details. SPARSE
andSPARSESOLVER
tags in alm codeDOS
-tag in anphon code- A python script scph_to_qe.py that converts the result of an SCPH calculation to Quantum ESPRESSO force-constant format.
- The default value of
ICONST
is changed toICONST = 11
- Python scripts now work with python3 as well as python2
- Python interface scripts are moved to tools/interface
- Default values for
MASS
- andISOFACT
-tags are implemented - Implement a sparse version of rref, which improves the performance of alm significantly.
- Performance improvements of anphon code.
DFILE
andFFILE
in alm code are now deprecated. UseDFSET
instead.&fitting
field in alm is replaced with&optimize
field.
- Fix a minor bug in calc_damping_tetrahedron. The phonon linewidths at high temperatures and the thermal conductivities were not affected by this minor error. In a very low-temperature region (< 10 K), the thermal conductivity may have been underestimated.
- Fix other minor bugs
- Fixed a minor issue in the previous version
- Phonon band connection by eigenvector similarity (
BCONNECT
tag) - New option to turn on/off the symmetrization of Born effective charge (
BORNSYM
tag).
- Improve the performance of the "suggest" mode for hexagonal systems
- Use <unorderd_set> instead of <set> for better performance
- Fix a bug in the symmetrization of the Born effective charge
- Fixed a minor issue in the previous version
- Self-consistent phonon calculation (
MODE = SCPH
) - Ewald summation for the non-analytic term of the dynamical matrix (
NONANALYTIC = 3
). - Support of the
CLASSICAL
option. - Python auxiliary script for LAMMPS
- P+ and P- are printed separately in PREFIX.sps when
SPS = 1
- Use C++11 standard. From this version, the C++ compiler must support the C++11 standard.
- The anphon code symmetrize the Born effective charges
- Loosen the tolerance to detect the multiplicity of force constants. This is an important fix for low symmetry structures.
- Fixed a problem of the restart mode of
MODE = RTA
- New tag
HESSIAN
in program alm for printing entire Hessian matrix - New tag
KAPPA_SPEC
in anphon for calculating spectra of thermal conductivity - New option
--offset
in extract.py for subtracting residual forces (displacements) in an equilibrium structure from training data sets. We recommended using this option if internal coordinates of atoms (Wyckoff positions) have free parameters. - New option
--isotope
in analyze_phonons.py
- Improve the performance of thermal conductivity calculations with the tetrahedron method (
ISMEAR=-1
). The new version is more than 3 times faster than the previous version. - Improve the efficiency of the algorithm for generating constraints for the translational invariance
- Avoid 'NaN' in thermal conductivity calculations with imaginary branches
- Loosen the default value of
TOLERANCE
for detecting crystal symmetry - Stop printing the CLASSICAL entry in PREFIX.result files
- Change the unit of the smearing width written in PREFIX.result files (a.u. --> cm^-1)
- Fixed an issue regarding the phonon-isotope scattering rate
- Fixed a bug in relaxation.cpp regarding the permutation symmetry of q mesh
- Fixed an invalid memory reference in analyze_phonons.cpp
- Added a routine to check the consistency of the crystal structure when the
FC2XML
tag is used in anphon
- New option
SPS = 2
in anphon - New tag
MAGMOM
for considering collinear spin (alm). The format is the same as VASP. - ALAMODE logo
-
From this version, the variable 'NNP' for the translational part of space group operations will no longer be used. Because of this, file formats of SYMM_INFO and SYMM_INFO_PRIM also changed.
-
Comment lines in the &cell, &position, and &kpoints fields are supported.
-
Any words starting from 'N' or 'n' can be used instead of 'None' for the &cutoff field.
- Fixed a bug in fitting.cpp (alm) regarding out-of-range of an array.
- Fixed a bug in the calculation of the maximum distance for multi-body interaction clusters.
- Fixed a bug in the calculation of constraints for translational invariance. This bug appeared in previous versions with some specific structures/cutoff radii.
- anphon code incorrectly printed RMSD instead of MSD in previous versions. Fixed.
- qe2alm.cpp now works with ibrav=0.
- Fixed several issues in displace.py and extract.py for processing QE files.
PRINTPR
now works properly when KPMODE = 0.
-
New option
ICONST=11
in alm which considers translational invariance algebraically -
FC2XML
-tag in anphon. Using this tag, it is now possible to employ different size of supercells for harmonic and anharmonic terms. -
qe2alm.cpp in the tools/ directory which converts Quantum-ESPRESSO fc files to ALAMODE xml files.
-
Changed the meaning of
--calc=cumulative
in analyze_phonons.py. The--calc=cumulative
in the previous version is now equivalent to--calc=cumulative2
. -
Updated tutorial
-
Fix bugs related to memory allocation
-
Fix an issue in extract.py for QE
- PERIODIC tag for low dimensional systems
-
Print distances for anharmonic terms in PREFIX.fcs
-
Improved the way to define the multiplicity of force constants
-
OpenMP parallelization for generating constraints between force constants
-
Fixed a minor bug in interaction.cpp
-
Fixed a bug in displace.py for QE
-
New tag
PRINTPR
(anphon) for calculating (atomic) participation ratio -
Implement
ISOTOPE = 2
to print the selfenergy due to phonon-isotope scatterings (anphon)
- Stop printing "nzero" in alm because it may be confusing.
-
Fixed a bug related to PDOS (anphon)
-
Fixed issue in displace.py for QE
-
New tag
FC3XML
(alm) -
New tag
SPS
(anphon) for calculating the scattering phase space -
New mode
--calc=kappa_boundary
in analyze_phonons.py
- Changed the filename of TDOS from *.dos2 to *.tdos
-
Fixed a bug in phonon DOS and two-phonon DOS
-
Fixed a bug in anphon regarding the NSYM variable
-
Fixed a bug related to the isotope scattering rate
-
Fixed xml_writer to be compatible with boost 1.56.0
-
Python auxiliary tool for Quantum-ESPRESSO
-
Tutorial added
-
Added displace.py and extract.py in tools/ directory
-
Different algorithm for anharmonic scattering rates (a little performance improvement is expected)
-
PRINTVEL = 1
now print the xyz component -
Renamed phonon_thermodynamics.{cpp,h} as thermodynamics.{cpp,h}
-
Fixed a bug in analyze_phonons.cpp
-
Fixed an MPI-related bug in relaxationc.pp
-
Avoid unnecessary memory allocation in relaxation.cpp
-
Fixed a bug in the rank-revealing algorithm of alm
-
Python auxiliary tool for xTAPP
-
alm now checks if
DFILE
andFFILE
have enough lines
-
Change the format of eigenvector *.evec file
-
Tmin and Tmax are now inclusive
- Fixed many minor bugs
- The first release of ALAMODE