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ENAUG in modern MP VASP sets should be removed

Open Andrew-S-Rosen opened this issue 10 months ago • 0 comments

Pymatgen version

2025.2.18

Current behavior

@esoteric-ephemera, @rkingsbury:

In MP24RelaxSet.yaml and MPSCANRelaxSet.yaml, ENAUG is set to 1360. However, ENAUG has no effect if PREC is set to Accurate (as is the case here). It is also deprecated. See ENAUG in the VASP manual. This parameter should probably be removed, at least for the newer MP24RelaxSet.

Edit: I now realize I also mentioned this before at https://github.com/materialsproject/foundation/pull/26#issuecomment-2106065711. Apologies for the duplicate, but it's likely still relevant.

Andrew-S-Rosen avatar Feb 23 '25 17:02 Andrew-S-Rosen