Comments (6)
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:
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.
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This one: https://www.nature.com/articles/s41597-023-02477-5
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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.
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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.
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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:
You might want to check out our database paper.
Do you mean this one: https://doi.org/10.1002/cplu.202200123?
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Will close this as we cannot directly enforce the occupancy in Lobster
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Related Issues (20)
- Fatband plots
- Large number of environments break the automatic plot HOT 1
- Plot does not save png correctly
- Code of conduct HOT 2
- Speed up installation
- Tests for multi-center bonding plotting features
- Edge features from LobsterNeighbors
- Fix warnings for flake8 pre-commit CI
- import of `typing` causing issues for down stream installs HOT 12
- Developers installation out of date HOT 7
- [CI] `test_cli` failed on MacOS due to different `matplotlib` rounding precision HOT 4
- [Bug] NumPy 2.x breaks CI tests HOT 5
- Do we really need very large kpoint grid density to do the vasp computation in order to do the further lobster computation? HOT 5
- My confusion on different basis sets involved in one lobster computation. HOT 13
- Some quesitons on the lobster_basis used by this package. HOT 17
- What about add PBE_64 into the _valid_potcars list of the LobsterSet function defined in pymatgen? HOT 6
- The inappropriate code snippet appeared in the `Command line interface` tutorial. HOT 1
- Failed to run `Command line interface` tutorial. HOT 9
- Calc quality analysis needs to be updated HOT 4
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