History

Atsushi Togo f2f7b6a064 Update examples to recommend phonopy-load		2024-08-12 15:30:57 +09:00
..
BORN	Add NaCl-rd, random direction displacement example	2023-10-12 15:48:38 +09:00
FORCE_SETS	Add NaCl-rd, random direction displacement example	2023-10-12 15:48:38 +09:00
POSCAR-unitcell	Add NaCl-rd, random direction displacement example	2023-10-12 15:48:38 +09:00
README.md	Update examples to recommend phonopy-load	2024-08-12 15:30:57 +09:00
force-calcs.tar.xz	Add NaCl-rd, random direction displacement example	2023-10-12 15:48:38 +09:00
phonopy_disp.yaml	Add NaCl-rd, random direction displacement example	2023-10-12 15:48:38 +09:00

README.md

NaCl example with random direction displacements.

The supercells with random displacements were created by

% phonopy --rd 10 --dim 2 2 2 --pa auto --amplitude 0.03 -c POSCAR-unitcell

After extracting force-calcs.tar.xz, FORSE_SETS is generated by

% phonopy -f force-calcs/disp-{001..010}/vasprun.xml

where displacements information is read from phonopy_disp.yaml.

With random displacements, force constants have to be computed using an external force constants calculator. With installed symfc (https://github.com/symfc/symfc) or ALM (https://github.com/ttadano/ALM), phonon calculation can be performed with --symfc or --alm option, e.g.,

% phonopy-load --symfc --band auto -p