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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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Fractional occupancies. #308

Open hongyi-zhao opened 3 weeks ago

hongyi-zhao commented 3 weeks ago

For some elements, fractional occupancies of the atomic reference configuration are used when generating the pseudopotentials, as shown below:

image

But this is not reflected in the lobster_basis used by this package. Is this reasonable?

See here and here for the related discussions.

Regards, Zhao

JaGeo commented 3 weeks ago

The min file does not have them, the max file does. Thus, these orbitals are tested as a part of thr basis.

I think we had an updated version of the scripts at some point or we manually removed these orbitals from min for Be. They led to poor projections for semiconductors but are needed for metals.

JaGeo commented 3 weeks ago

Ah, one more thing: there is an issue for Ba. You might want to check out our database paper. We explain it there. An orbital that is needed is not yet existing as a part of the Lobster basis.

hongyi-zhao commented 3 weeks ago

The min file does not have them, the max file does.

However, the form of fractional occupancies used on the VASP wiki does not appear in the following document:

https://github.com/materialsproject/pymatgen/blob/master/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml

You might want to check out our database paper.

Do you mean this one: https://doi.org/10.1002/cplu.202200123?

JaGeo commented 3 weeks ago

The min file does not have them, the max file does.

However, the form of fractional occupancies used on the VASP wiki does not appear in the following document:

https://github.com/materialsproject/pymatgen/blob/master/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml

You might want to check out our database paper.

It depends which orbitals arw available in Lobster and Lobster can only project into the whole orbtial. There is no way to reflect this in the files other than adding the whole orbital to the max file.

JaGeo commented 3 weeks ago

This one: https://www.nature.com/articles/s41597-023-02477-5