| Name | Date | Size | #Lines | LOC | ||
|---|---|---|---|---|---|---|
| .. | 08-Jul-2021 | - | ||||
| minus/ | H | 08-Jul-2021 | - | 2,839 | 2,833 | |
| orig/ | H | 08-Jul-2021 | - | 2,839 | 2,833 | |
| plus/ | H | 08-Jul-2021 | - | 2,839 | 2,833 | |
| README | H A D | 08-Jul-2021 | 359 | 8 | 4 | |
| Si-gruneisen.py | H A D | 08-Jul-2021 | 2 KiB | 51 | 44 |
README
1For band structure type calculation: 2 3% 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 4 5For mesh sampling calculation: 6 7% 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 8