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Published 20 hours ago • verified publisher icon materialsproject

VASP rule: if `LELF=True` then `NPAR=NCORE=1`

Open Andrew-S-Rosen opened this issue 2 years ago • 7 comments

The VASP manual states that if LELF is set to True, NPAR (and NCORE) should be 1. Let's add a check for that in https://github.com/materialsproject/atomate2/blob/main/src/atomate2/vasp/sets/base.py

Source: https://www.vasp.at/wiki/index.php/LELF

Andrew-S-Rosen avatar Jul 04 '23 06:07 Andrew-S-Rosen

Tagging @matthewkuner, enjoyer of all things INCAR flags.

Andrew-S-Rosen avatar Jul 07 '23 00:07 Andrew-S-Rosen

Does this affect results, speed, or whether or not anything will run at all?

matthewkuner avatar Jul 07 '23 01:07 matthewkuner

I have absolutely zero clue 😅

Andrew-S-Rosen avatar Jul 07 '23 02:07 Andrew-S-Rosen

We can add that check. Same is btw True for Lepsilon=True computations. NPAR=1 needs a lot more memory, however.

ELF computations had a bug in one of the latest VASP versions. Not sure it's patched.

JaGeo avatar Jul 07 '23 05:07 JaGeo

And, @arosen93 , have you seen this? https://www.vasp.at/forum/viewtopic.php?t=16792

JaGeo avatar Jul 07 '23 05:07 JaGeo

This is the patch, btw: https://github.com/Chengcheng-Xiao/VASP_LOL

JaGeo avatar Jul 07 '23 05:07 JaGeo

These fixes seem like things that should be added to custodian? Perhaps they already are?

utf avatar Aug 14 '23 11:08 utf