phonopy

History

Atsushi Togo d0cb626b0f Refactoring using formatter		2021-10-17 08:11:06 +09:00
..
POSCAR	Refactoring using formatter	2021-10-17 08:11:06 +09:00
README	Refactoring using formatter	2021-10-17 08:11:06 +09:00
disp.yaml	Refactoring using formatter	2021-10-17 08:11:06 +09:00
mesh.conf	Fix --nosym and add its example	2017-11-02 10:20:42 +09:00
vasprun_xmls.tar.lzma	Fix --nosym and add its example	2017-11-02 10:20:42 +09:00

README

Si example with 'SYMMETRY = .FALSE.'. Normally disabling symmetry is not useful. So the reason this setting exists is for the test, which whould depend on each detailed reason.

Usage:

A set of supercells with displacements and its disp.yaml are created by

% phonopy --dim="2 2 2" -d --nosym

There are 12 displacements, which means 6 directions for each atom in the input unit cell. FORCE_SETS is created by

% phonopy -f vasprun_xmls/disp-{001..012}/vasprun.xml

Phonopy should be run with 'SYMMETRY = .FALSE.' or '--nosym'.

% phonopy mesh.conf

The result of the phonopy calculation may be compared with the example found in Si directory.