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Ver. 0.9.8 (2016-7-14)

New

  • 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 to use this option if internal coordinates of atoms (Wyckoff potisions) have free parameters.
  • New option --isotope in analyze_phonons.py

Changes

  • 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 constraings 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)

Fix

  • 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

Ver. 0.9.7 (2016-3-10)

New

  • New option SPS = 2 in anphon
  • New tag MAGMOM for considering collinear spin (alm). The format is same as VASP.
  • ALAMODE logo

Changes

  • 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.

Fix

  • 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.

Ver. 0.9.6 (2015-09-14)

New

  • 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.

Changes

  • 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

  • Fix bugs related to memory allocation

  • Fix an issue in extract.py for QE

Ver. 0.9.5 (2015-06-28)

New

  • PERIODIC tag for low dimensional systems

Changes

  • 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

Fix

  • Fixed a minor bug in interaction.cpp

  • Fixed a bug in displace.py for QE

Ver. 0.9.4 (2015-02-16)

New

  • New tag PRINTPR (anphon) for calculating (atomic) participation ratio

  • Implement ISOTOPE = 2 to print the selfenergy due to phonon-isotope scatterings (anphon)

Changes

  • Stop printing "nzero" in alm because it may be confusing.

Fix

  • Fixed a bug related to PDOS (anphon)

  • Fixed issue in displace.py for QE

Ver. 0.9.3 (2014-12-12)

New

  • New tag FC3XML (alm)

  • New tag SPS (anphon) for calculating the scattering phase space

  • New mode --calc=kappa_boundary in analyze_phonons.py

Changes

  • Changed the filename of TDOS from *.dos2 to *.tdos

Fix

  • 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

Ver. 0.9.2 (2014-10-29)

New

  • Python auxiliary tool for Quantum-ESPRESSO

  • Tutorial added

  • Added displace.py and extract.py in tools/ directory

Changes

  • 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}

Fix

  • Fixed a bug in analyze_phonons.cpp

  • Fixed a MPI-related bug in relaxationc.pp

  • Avoid unnecessary memory allocation in relaxation.cpp

  • Fixed a bug in the rank-revealing algorithm of alm

Ver. 0.9.1 (2014-08-24)

New

  • Python auxiliary tool for xTAPP

  • alm now checks if DFILE and FFILE have enough lines

Changes

  • Change the format of eigenvector *.evec file

  • Tmin and Tmax are now inclusive

Fix

  • Fixed many minor bugs

Ver. 0.9.0 (2014-08-15)

  • First release of ALAMODE