Parsing issues for meta-GGA/hybrid functionals in VASP

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 that converts VASP inputs to functionals, which you may find helpful (as a supplement to the VASP manual).

Hi @mscheidgen. Just a reminder about this issue. Let me know if additional details are needed.

We added this to our internal issue system here. But it might take a while until we can pick it up.

Would be great if you can send the vasprun.xml file so I can add it to the testbed.

@mscheidgen, thanks!

@ladinesa, sure. Attached you can find sample meta-GGA (hle17_vasprun.xml) and hybrid (hybrid_vasprun.xml) files.

For the meta-GGA, the key thing to look for is the METAGGA flag, which has a string if it’s set. In this case, METAGGA = HLE17 and so it’s the HLE17 meta-GGA.

For the hybrid, what happened behind the scenes seems to be that the parser saw GGA = PBE and said “hey, this is PBE.” But while part of the functional is based on PBE, it’s actually a hybrid, not a GGA. The key thing to check here is if LHFCALC = T in the vasprun, which indicates it’s a hybrid. With this specific combination of PBE + 25% HF exchange, it’s the HSE06 functional as defined in the VASP manual.

hle17_vasprun.xml.gz (1.3 MB)
hybrid_vasprun.xml.gz (1.4 MB)

We are using the libxc naming convention and for most of the hybrid functionals including HLE17, we do not have a mapping to the appropriate name.

For the other case, it is indeed what happened.

I will commit a fix to these issues tomorrow.

@ladinesa:

Thanks!

Re: hybrids, makes sense! Thanks.

Re: HLE17, just to clarify, that’s a meta-GGA and not a hybrid, but I get what you mean. The libxc ID is 288 for HLE17, but I understand there’s no mapping set up yet.

If I might make a recommendation, the vasprun.xml for meta-GGA jobs (including my HLE17 example) do not have GGA = PE (i.e. PBE) in the vasprun.xml yet this is what NOMAD is showing. An easy fix until the mapping is set up might be to simply see if METAGGA is present and is a string other than ---, and if it is, setting the functional family to meta-GGA rather than GGA. The XC functional could be left as unavailable rather than PBE until such a mapping is established.

You can see an example of what I mean here: NOMAD