mirror of https://github.com/phonopy/phonopy.git
f2f7b6a064
|
||
|---|---|---|
| .. | ||
| FORCE_CONSTANTS | ||
| OUTCAR | ||
| POSCAR | ||
| POSCAR-unitcell | ||
| README.md | ||
| vasprun.xml | ||
README.md
NaCl phonon calculation with DFPT functional of VASP code
POSCAR in this directory is created as SPOSCAR using the unit cell
POSCAR-unitcell by
% phonopy -d --dim 2 2 2 -c POSCAR-unitcell
% phonopy -d --dim 1 1 1 -c SPOSCAR --pa auto
% mv SPOSCAR POSCAR
The second phonopy command is for making phonopy_disp.yaml corresponding to
SPOSCAR
To obtain FORCE_CONSTANTS
% phonopy --fc vasprun.xml
Phonon analysis is done such as
% phonopy-load --readfc --band "0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5" -p