Skip to content

Commit

Permalink
Docs: add docs for stop manually
Browse files Browse the repository at this point in the history
  • Loading branch information
YuLiu98 committed Jul 29, 2024
1 parent 675fae2 commit 13f431f
Showing 1 changed file with 9 additions and 0 deletions.
9 changes: 9 additions & 0 deletions docs/advanced/opt.md
Original file line number Diff line number Diff line change
Expand Up @@ -78,3 +78,12 @@ Sometimes we want to do variable-cell relaxation with some of the cell degrees o
- ISIF = 5 : calculation = "cell-relax", fixed_axes = "volume", fixed_atoms = True
- ISIF = 6 : calculation = "cell-relax", fixed_atoms = True
- ISIF = 7 : calculation = "cell-realx", fixed_axes = "shape", fixed_atoms = True

### Stop Geometry Optimization Manually

It is usually difficult to converge when calculating large systems, but people do not want to give up this calculation result.
Providinf a file named `STOPCAR`:
```
stop_ion true
```
ABACUS will end normally and produce a complete file.

0 comments on commit 13f431f

Please sign in to comment.