Revert to Yb_2 on pre-PBE_54 input sets
#2972
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… failing PMG_VASP_PSP_DIR
janosh
commented
May 5, 2023
pymatgen/io/vasp/sets.py
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346
| struct_has_Yb = any(specie.symbol == "Yb" for site in structure for specie in site.species) | ||
| uses_Yb_2_psp = self.CONFIG["POTCAR"]["Yb"].lower() == "yb_2" | ||
| if struct_has_Yb and uses_Yb_2_psp: | ||
| warnings.warn( | ||
| "The structure contains Ytterbium (Yb) and this InputSet uses the Yb_2 PSP.\n" | ||
| "Yb_2 is known to often give bad results since Yb has oxidation state 3+ in most compounds.\n" | ||
| "See https://github.com/materialsproject/pymatgen/issues/2968 for details.", | ||
| BadInputSetWarning, | ||
| ) |
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@shyuep As discussed, I'm reverting the change from Yb_2 to Yb_3 on pre-PBE_54 input sets and issuing a strong warning instead.
|
@jmmshn asked for a new release which I think we're ready for once this is merged. |
…phase diagram to compute no_mixing_energy!"
… requiring POTCARs to pass
fix 3 PIE804 Unnecessary `dict` kwargs
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Follow up to #2969.
Instead of changing from
Yb_2toYb_3everywhere, we issue a warning in pre-PBE_54input sets thatYb_2will give very bad results for most systems since Yb is usually Yb3+.Reason: The better fix
Yb_3only became available in thePBE_54set of PSPs so using it in pre-PBE_54input sets effectively means you can't run Yb compounds.Closes #2970 , closes #2971.