Planning to update MPRelaxSet.yaml for PBE_52 and PBE_54


I want to ask currently pymatgen uses POT_GGA_PAW_PBE functionals that are compatible with MPRelaxSet.yaml file. When you are planning to update for POT_GGA_PAW_PBE_52 and POT_GGA_PAW_PBE_54. The POTCARs symbols in MPRelaxSet.yaml is for PBE as I understood the code. If I am using the latest POTCARs with _GW and _GW_new that are not listed how should be my calculation can be compatible with pymatgen?

NB: I saw the pymatgen hashes for {‘65e021d1413e20f71348de7bb1b78aa9’: ‘O_GW_new’, ‘57834dbce208b03fc3b13eb01c226abd’: ‘Br_GW’, ‘98dfa5b0b3cd6d9b428f1e5ebc305ad0’: ‘B_GW’, ‘36b0af24430f7c02958ca95763aec4a5’: ‘F_GW_new’} are not in the database.

Do pymatgen use PBE functional only?


There are going to be a new MP workflows in atomate2 that will use the PBE 54 POTCARs.

See [WIP] MP-compatible r2SCAN workflow (and a few general INCAR improvements) by arosen93 · Pull Request #362 · materialsproject/atomate2 · GitHub and esp. this discussion.

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