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ALAMODE version 0.9.8 (2016-7-14)
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@ttadano ttadano released this 14 Jul 12:30
· 927 commits to develop since this release
v.0.9.8
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This release contains some important bug fixes and performance improvements.
Upgrading to the new release is recommended to all users of previous versions.

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
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