Could you tell me which version of VASP POTCAR files were used in MP database? (e.g., VASP PBE version 5.2, or VASP PBE version 5.4, etc.)

Thank you,

Hi @eahn,

The Materials Project default is the older PBE set, since I believe the newer sets were released after the Materials Project started, so we’ve stuck with the older ones for consistency. The specific variants we use can either be found in our wiki (see here) or in the pymatgen source code itself (e.g. see here).

We’re talking about switching to use PBE 5.2 (2012, non-GW) as the default soon, but this should be communicated clearly if we do.




Bump. Is this still the case? Somebody asked me this today.

MP is still using the same pseudopotentials as previously stated for its standard GGA calculations. We are now also running new calculations with PBE 5.4 for meta-GGAs, but these are not compatible with our current calculations. All calculations on the website are currently GGA.

As previously, if we switch, it will be communicated clearly both in the documentation and the database release notes (and will likely have an associated publication) since this would be a substantial change.