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Increase NELM and NSW default values for relaxmakers #194
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We could only activate those handlers. This would also be a possibility but might be simpler to start with adapting the INCAR settings. |
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. |
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 |
The question is wheter the |
Yes, one would need to check each of them carefully. Thus, a new item for the Todo list. |
shall I add it as an issue? |
Yes, please! |
Increase NELM and NSW default values for relaxmakers as (with custodian handlers turned off) jobs don't always converge.
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