1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27
|
# Si example
To create supercell(s) with displacement(s):
```bash
% phonopy -d --dim 2 2 2 --pa auto -c POSCAR-unitcell
```
For this example, only one displaced supercell is made. Running VASP with this
displaced supercell, `vasprun.xml` is obtained. To create `FORCE_SETS` that is
the phonopy's default dataset to calculate force constants by
```bash
% phonopy -f vasprun.xml
```
To draw DOS,
```bash
% phonopy-load --mesh 31 31 31 -p
```
To calculate thermal properties
```bash
% phonopy-load --mesh 31 31 31 -p -t
```
|