This commit is contained in:
Atsushi Togo 2023-09-09 10:00:27 +02:00
parent e650e06f8a
commit ece6090beb
1 changed files with 6 additions and 2 deletions

View File

@ -1,7 +1,9 @@
(vasp_interface)=
# VASP & phono3py calculation
(vasp_workflow)=
## Workflow
1. Create POSCARs with displacements
@ -52,6 +54,7 @@
```bash
% phono3py --cf2 disp_fc2-{00001..00002}/vasprun.xml
```
`phono3py_displ.yaml` is necessary in this case and `FORCES_FC2` is
created.
@ -98,10 +101,11 @@
lifetimes on grid points with `--write-gamma` option by:
```
% phono3py --mesh="11 11 11" --br --write-gamma --gp="[grid ponit(s)]"
% phono3py --mesh="11 11 11" --br --write-gamma --gp="[grid point(s)]"
```
After finishing all distributed calculations, run with
Here please replace `[grid point(s)]` by grid point indices in integer
numbers. After finishing all distributed calculations, run with
`--read-gamma` option:
```