Release ALAMODE version 1.2.0 (2021-04-02) · ttadano/alamode

New features

CMake installation option
FC_BASIS tag (alm) for better stability of force constant symmetrization
NONCOLLINEAR tag (alm) for phonon calculations with noncollinear magnetism
NMAXSAVE tag (alm) that controls the maximum order of anharmonic terms to be saved in a file
LMODEL = adaptive-lasso (alm) that performs adaptive LASSO
KAPPA_COHERENT tag (anphon) for computing the coherent part of thermal conductivity
ANIME_FRAMES tag (anphon) that controls the number of frames saved for animation outputs
extract.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 and FFILE are now obsolete. Use DFSET instead.
The filename extension of PREFIX.enet_cv is changed as PREFIX.cvset.
CV_MINALPHA and CV_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