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MatPESStaticSet.yaml set LMAXMIX: 6#3400

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janosh merged 2 commits into
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MatPESStaticSet-LMAXMIX-6
Oct 11, 2023
Merged

MatPESStaticSet.yaml set LMAXMIX: 6#3400
janosh merged 2 commits into
masterfrom
MatPESStaticSet-LMAXMIX-6

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@janosh janosh commented Oct 11, 2023

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LMAXMIX controls expansion of the charge density up to spherical harmonics of order $Y_{lm}$ with $l$ = LMAXMIX, $l$ = 2 for p-block, 4 for d-block, 6 for f-block, etc.

Internal benchmarking by @esoteric-ephemera found little run time cost but improved energies from LMAXMIX = 6. See pages 7 and 8 in 2023-09-27-kaplan-bench-vasp-params.pdf.

@janosh janosh added io Input/output functionality fix Bug fix PRs vasp Vienna Ab initio Simulation Package labels Oct 11, 2023
@janosh janosh enabled auto-merge (squash) October 11, 2023 19:20
@janosh janosh merged commit 38db1dd into master Oct 11, 2023
@janosh janosh deleted the MatPESStaticSet-LMAXMIX-6 branch October 11, 2023 19:38
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