pymatgen
pymatgen copied to clipboard
Add VASP setting for the dftd4 vdW functional.
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