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JaGeo / LobsterPy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
https://jageo.github.io/LobsterPy/
BSD 3-Clause "New" or "Revised" License
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What about add PBE_64 into the _valid_potcars list of the LobsterSet function defined in pymatgen? #317

Closed hongyi-zhao closed 1 month ago

hongyi-zhao commented 1 month ago

Hi there,

Considering that potpaw.64 is the latest and recommended pseudopotentials by vasp team, and there are so many overlaps shared by potpaw.64 and potpaw.54, I would like to know if we can safely add PBE_64 into the _valid_potcars list of the LobsterSet function defined in pymatgen for the moment to let PBE_64 use the already made lobster basis if available.

See the related discussions below: https://github.com/materialsproject/pymatgen/issues/3956 https://github.com/materialsproject/pymatgen/issues/3893 https://github.com/JaGeo/LobsterPy/issues/304#issuecomment-2187919611 https://github.com/materialsproject/pymatgen/discussions/3488

Regards, Zhao

JaGeo commented 1 month ago

I think you would need to update the basis functions files. Currently, I am only using 54 POTCAR information, to determine the right basis functions.

hongyi-zhao commented 1 month ago

What I mean is, for the potcar files that are the same in POTPAW.64 and POTPAW.54, do I also need to update the basis function files? If not, then there shouldn't be any issue with using the existing basis function files directly in this case, right?

JaGeo commented 1 month ago

@hongyi-zhao in this case, you can use the existing file.

hongyi-zhao commented 1 month ago

So, I would like to make a PR to add PBE_64 into the _valid_potcars list of the LobsterSet function defined in pymatgen. Do you agree? If in the future we have generated the basis function files for the updated and newly added potcars in potpaw.64, then implement the corresponding code adjustment and enhancement accordingly.

JaGeo commented 1 month ago

Yeah. Please go ahead but please raise a warning that the basis functions have been generated with the 54 potcars

hongyi-zhao commented 1 month ago

Done, see https://github.com/materialsproject/pymatgen/pull/3967.