[Feature Request]: functional_tags

[sjtuzhanglei]

Problem

I want to use different versions of GGA-tag in INCAR, e.g. PBEsol or revPBE, how to specify that in pymatgen?

I didn't find the functionality of specifying functional_tags in writing POTCAR file.

Proposed Solution

Maybe modify the function from_symbol_and_functional in PotcarSingle class.

Alternatives

No response

[Andrew-S-Rosen]

These different functionals are related to the INCAR settings, not the POTCAR. There are currently only two types of POTCARs supported by VASP: the PBE and LDA POTCARs. Could you clarify why you wish to modify this from the POTCAR side of things?

[sjtuzhanglei]

I wanted to do it from INCAR tags, just don't know how to do it.

[DanielYang59]

Can you please elaborate on what you wish to achieve here? Agree with @Andrew-S-Rosen that selection of functional is in INCAR not POTCAR as described here. Meanwhile the Vasprun class under pymatgen.io.vasp does have the run_type property: https://github.com/materialsproject/pymatgen/blob/1dd74a8479ee700552accea770c3ceda85ef89c9/pymatgen/io/vasp/outputs.py#L612-L630 It might be related to what you need.