Matthew Kuner

icon company University of California, Berkeley icon location PhD student studying computational materials science

Results 23 comments of Matthew Kuner

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

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

Specifying both GGA and METAGGA tags in VASP

I could see a world where someone uses non-MP input sets while also using Custodian, so perhaps that is an argument for including a check in Custodian as well?

Specifying both GGA and METAGGA tags in VASP

Update from offline discussions with @esoteric-ephemera: For calculations with `METAGGA = R2SCAN` set in the incar... - Setting `GGA = --` in the INCAR still results in the same energy...