Add missing elements to MPScanRelaxSet PBE .54 potentials #2316
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Some elements weren't in the original VASP PAW PBE library. Let's add them though for the _54 set in SCAN workflow
Andrew-S-Rosen
changed the title
Should be r2SCAN instead of SCAN
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Since these are all additions not changes, they have my blessing! Open to changes too but would be more discussion required. |
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As long as it doesn't change the workflow I have no objections either. Thanks for the docstring cleanup, too @arosen93 ! |
Andrew-S-Rosen
changed the title
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Great, thanks! I updated the hash accordingly, and it's now ready to be merged. |
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Thanks both! I see an unrelated test failure on this PR that will have to be addressed separately so will go ahead and merge. |
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@rkingsbury and @mkhorton: Some elements that are currently in the VASP PAW .54 PBE library have defined pseudopotentials but aren't in the
MPScanRelaxSet.yamlfile because they never existed in the original PAW PBE set used in the GGA calculations on MP. This change won't influence anything in your R2SCAN workflow because: a) The jobs would have never run with these elements since no pseudopotentials were defined; b) none of these elements exist on MP right now because of the aforementioned statement.Most of the elements I added have only one PAW PBE potential to use. In the case of multiple, I used the VASP-recommended set.
I know this breaks the hash for
MPScanRelaxSet.yaml. It would need your blessing.