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ENAUG in modern MP VASP sets should likely be removed #4301

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Andrew-S-Rosen opened this issue Feb 23, 2025 · 0 comments
Open

ENAUG in modern MP VASP sets should likely be removed #4301

Andrew-S-Rosen opened this issue Feb 23, 2025 · 0 comments
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Andrew-S-Rosen commented Feb 23, 2025 •
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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 materialsproject/foundation#26 (comment). Apologies for the duplicate, but it's likely still relevant.
@Andrew-S-Rosen Andrew-S-Rosen changed the title ENAUG in MPScanRelaxSet.yaml ENAUG in MPScanRelaxSet.yaml should likely be removed Feb 23, 2025
@Andrew-S-Rosen Andrew-S-Rosen mentioned this issue Feb 23, 2025
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@Andrew-S-Rosen Andrew-S-Rosen changed the title ENAUG in MPScanRelaxSet.yaml should likely be removed ENAUG in modern MP VASP sets should likely be removed Feb 23, 2025
@github-actions github-actions bot mentioned this issue Mar 1, 2025
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