(More) VASP functional mapping problems

This was posted on matsci

When uploading a vasprun.xml file to NOMAD with a hybrid or meta-GGA functional, it still says the functional family is (incorrectly) GGA. The expected behavior is that when LHFCALC = .TRUE. is present, the family is a hybrid. Similarly, if METAGGA is not none, then it’s a meta-GGA (or meta-hybrid GGA if LHFCALC = .TRUE. is also present). Additionally, the xc functional name is not parsed correctly for such functionals. As an example, in the case of setting METAGGA to a particular functional (e.g. METAGGA = HLE17), the GGA flag is set to -- in the vasprun.xml, but NOMAD still returns PBE for exchange and correlation.

If you’re familiar with ASE, they have a nice dictionary 1 that converts VASP inputs to functionals, which you may find helpful (as a supplement to the VASP manual).