History

Atsushi Togo f2f7b6a064 Update examples to recommend phonopy-load		2024-08-12 15:30:57 +09:00
..
NaCl-001.scf	Refactoring using formatter	2021-10-17 08:11:06 +09:00
NaCl-002.scf	Refactoring using formatter	2021-10-17 08:11:06 +09:00
NaCl.struct	Commit version 1.6.3	2012-12-11 17:15:20 +09:00
README.md	Update examples to recommend phonopy-load	2024-08-12 15:30:57 +09:00
phonopy_disp.yaml	Update examples to recommend phonopy-load	2024-08-12 15:30:57 +09:00

NaCl phonon calculation with Wien2k P1 symmetry

NaCl phonon calculation with Wien2k output files. The NaCl-xxx.scf were obtained with P1 symmetry (no equivalent atoms were considered).

The supercell structures are made by

% phonopy --wien2k -c NaCl.struct -d --dim="2 2 2" --pa auto

This is also done for restoring disp.yaml that is used in the next step. FORCE_SETS is obtained by

% phonopy --wien2k -f NaCl-001.scf NaCl-002.scf

Phonon analysis is done such as

% phonopy-load --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