ALAMODE Files

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

Changes

• 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

Fixes

• 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