File: README.md

package info (click to toggle)
phonopy 2.44.0-1
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 29,136 kB
  • sloc: python: 42,934; xml: 12,080; ansic: 3,227; cpp: 525; sh: 213; makefile: 20
file content (27 lines) | stat: -rw-r--r-- 529 bytes parent folder | download | duplicates (2)
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
```