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1 parent e1f260c commit 5637764Copy full SHA for 5637764
pymatgen/io/vasp/sets.py
@@ -526,12 +526,11 @@ def incar(self) -> Incar:
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# significant difference between SCF -> NonSCF even without Hubbard U enabled.
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# Thanks to Andrew Rosen for investigating and reporting.
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if "LMAXMIX" not in settings:
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- blocks = {site.specie.block for site in structure}
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# contains f-electrons
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- if "f" in blocks:
+ if any(el.Z > 56 for el in structure.composition):
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incar["LMAXMIX"] = 6
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# contains d-electrons
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- elif "d" in blocks:
+ elif any(el.Z > 20 for el in structure.composition):
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incar["LMAXMIX"] = 4
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# Warn user about LASPH for +U, meta-GGAs, hybrids, and vdW-DF
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