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phonopy/example/Si-gruneisen
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Atsushi Togo f145482a03 Add from __future__ import annotations 2024-06-18 09:08:01 +09:00
..
minus Refactoring using formatter 2021-10-17 08:11:06 +09:00
orig Refactoring using formatter 2021-10-17 08:11:06 +09:00
plus Refactoring using formatter 2021-10-17 08:11:06 +09:00
README Mesh mode of mode Gruneisen parameter API is improved. The usage is found in Si-gruneisen.py example. 2017-11-02 18:10:03 +09:00
Si-gruneisen.py Add from __future__ import annotations 2024-06-18 09:08:01 +09:00

README 

For band structure type calculation:

% phonopy-gruneisen orig plus minus --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --band="1/2 1/4 3/4 0 0 0 1/2 1/2 1/2 1/2 0.0 1/2" -p -c POSCAR-unitcell

For mesh sampling calculation:

% phonopy-gruneisen orig plus minus --dim="2 2 2"  --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --mesh="20 20 20" -p -c POSCAR-unitcell