[ase-users] Vasp calculator SCF convergence

[Andrew Rosen]

Hi Geng,

I definitely agree with you about this (and I also think that ASE should
have an option to print a warning or raise an exception if the maximum
number of ionic steps is reached). This will prevent jobs from "failing"
silently. Please refer to the recent Issue #237 I just opened on the GitLab
page (
https://gitlab.com/ase/ase/issues/new?issue%5Bassignee_id%5D=&issue%5Bmilestone_id%5D=).
If you view the changes I made to vasp.py here (
https://gitlab.com/argon214/ase/commit/b35f97db0004e1b5c5e98215b02f3d632735d42c),
you can have ASE print out a warning (or raise an exception) if after line
574 you add something like:
```
if converged == False:
print('WARNING: Convergence not met')
```
Perhaps this somewhat hacky solution will hold you over until/if a change
is made to the main repository.

On Tue, Apr 24, 2018 at 10:31 PM GENG SUN via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Hello everyone,
>
> I am wondering in the current Vasp calculator,  is there a good way to add
> an option, which can throw an Exception when SCF is not converged?
> This option can be useful when I would like to generate a lot of
> structures, and I want to make sure energies of all the structure are
> correct. Otherwise, the OUTCAR is overwriten and the information of
> convergence is lost.
>
> I check the code, and I found there is a self.read_convergece() after the
> VASP calculations. While it seems that the code did nothing even the SCF is
> not converged.
>
> It might be good to add some code there, but I am not sure whether it will
> mess up other parts.
>
> So, does anyone know a better way to add this function?
>
> Thank you very much.
>
> Best Wishes,
>
> Geng
>
>
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