File: README.md

package info (click to toggle)
phonopy 2.47.1-2
  • links: PTS, VCS
  • area: main
  • in suites: sid
  • size: 29,380 kB
  • sloc: python: 43,690; xml: 12,080; ansic: 3,227; cpp: 525; sh: 213; makefile: 20
file content (24 lines) | stat: -rw-r--r-- 733 bytes parent folder | download | duplicates (3)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
# NaCl example with random direction displacements.

The supercells with random displacements were created by

```bash
% phonopy --rd 10 --dim 2 2 2 --pa auto --amplitude 0.03 -c POSCAR-unitcell
```

After extracting `force-calcs.tar.xz`, `FORSE_SETS` is generated by

```bash
% phonopy -f force-calcs/disp-{001..010}/vasprun.xml
```

where displacements information is read from `phonopy_disp.yaml`.

With random displacements, force constants have to be computed using an external
force constants calculator. With installed symfc
(https://github.com/symfc/symfc) or ALM (https://github.com/ttadano/ALM), phonon
calculation can be performed with `--symfc` or `--alm` option, e.g.,

```bash
% phonopy-load --symfc --band auto -p
```