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materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
https://pymatgen.org
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Add VASP setting for the dftd4 vdW functional. #3889

Open hongyi-zhao opened 2 months ago

hongyi-zhao commented 2 months ago

Feature Requested

VASP has implemented support for dftd4, as stated on VASP wiki.

On the other hand, pymatgen still doesn't support dftd4, as shown here. So, I think it should be better if we can add support for dftd4 in pymatgen.

Proposed Solution

According to the description here, it seems adding the following into https://github.com/materialsproject/pymatgen/blob/master/pymatgen/io/vasp/vdW_parameters.yaml should be enough:

dftd4:
    IVDW: 13

Relevant Information

The related packages, such as this file in the atomate2, should also be updated accordingly.

If there are any omissions or considerations I have overlooked, please feel free to point them out.

Regards, Zhao

esoteric-ephemera commented 2 months ago

Hi @hongyi-zhao, for the time being: you can pass {"IVDW" : 13} to the user_incar_settings of any VASP input set and this will accomplish the same thing. The vdW_parameters.yaml file is more of a convenience thing than a required one

But this should be a quick add to pymatgen. The base sets file you linked in atomate2 is being overhauled to inherit directly from pymatgen so no changes will be needed there

hongyi-zhao commented 2 months ago

But this should be a quick add to pymatgen.

So, a quick PR is appropriate, in this case.

Done in https://github.com/materialsproject/pymatgen/pull/3891.