ALAMODE version 0.9.8 (2016-7-14)

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

ALAMODE version 0.9.7 (2016-3-10)

New

• New option SPS = 2 for 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.