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Define PBE64Base.yaml for new VASP PBE_64 POTCARs #3470

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merged 6 commits into from
Nov 15, 2023

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@janosh janosh commented Nov 12, 2023

Related to #3342.

The only input set affected by this PR is MatPESStaticSet (#3254) which now inherits from PBE64Base.

@janosh janosh added enhancement A new feature or improvement to an existing one io Input/output functionality vasp Vienna Ab initio Simulation Package labels Nov 12, 2023
Invalid rtag=-9223372036854775808, must be one of {45200, 45210, 53300, 53310}

/home/runner/work/pymatgen/pymatgen/pymatgen/io/vasp/outputs.py:4252
@janosh janosh merged commit f7c92fa into master Nov 15, 2023
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@janosh janosh deleted the define-PBE64-potcars-base-input-set branch November 15, 2023 20:02
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esoteric-ephemera commented Nov 15, 2023

See attached mostly-complete POTCAR benchmark from PBE (2011 - 2022 Materials Project) to PBE_54 to PBE_64 (proposed).
POTCAR_analysis.xlsx

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janosh commented Nov 30, 2023

See #3488 for ongoing discussion of potential PBE 6.4 PSP changes.

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