Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Increase NELM and NSW default values for relaxmakers #194

Closed
QuantumChemist opened this issue Nov 5, 2024 · 7 comments · Fixed by #200
Closed

Increase NELM and NSW default values for relaxmakers #194

QuantumChemist opened this issue Nov 5, 2024 · 7 comments · Fixed by #200

Comments

@QuantumChemist
Copy link
Collaborator

Increase NELM and NSW default values for relaxmakers as (with custodian handlers turned off) jobs don't always converge.

@QuantumChemist QuantumChemist changed the title Increase NELM and NSW for relaxmaker Increase NELM and NSW default values for relaxmakers Nov 5, 2024
@JaGeo
Copy link
Collaborator

JaGeo commented Nov 5, 2024

We could only activate those handlers. This would also be a possibility but might be simpler to start with adapting the INCAR settings.

@QuantumChemist
Copy link
Collaborator Author

Hmmmm. I'd prefer to simply adjust the INCAR for now as we had a lot of other troubles with the custodian handler. Just seems that for Sb2Se3 we need some more ionic steps and I think it's good to then also increase the electronic steps too.

@JaGeo
Copy link
Collaborator

JaGeo commented Nov 5, 2024

Yes, sure!

But maybe something for our todo. This is the list of default error handlers in atomate2: https://github.com/materialsproject/atomate2/blob/f11ac3709b69e8ce3fef9bfa22f16857e41f116e/src/atomate2/vasp/run.py#L39

@QuantumChemist
Copy link
Collaborator Author

QuantumChemist commented Nov 5, 2024

The question is wheter the UnconvergedErrorHandler or NonConvergingErrorHandler will also change ALGO? Because we don't want that, right?

@JaGeo
Copy link
Collaborator

JaGeo commented Nov 5, 2024

Yes, one would need to check each of them carefully. Thus, a new item for the Todo list.

@QuantumChemist
Copy link
Collaborator Author

shall I add it as an issue?

@JaGeo
Copy link
Collaborator

JaGeo commented Nov 5, 2024

Yes, please!

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging a pull request may close this issue.

2 participants