Colossal total drifts of values ~0.5 eV/A

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vasilii
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Colossal total drifts of values ~0.5 eV/A

#1 Post by vasilii » Fri Feb 07, 2020 1:16 pm

Hello dear VASP support team,

I'm trying to figure out why am I getting such a huge total drifts like:
-----------------------------------------------------------------------------------
total drift: -0.215467 -0.364371 -0.397175

The system a periodic 6 layered metal with a molecule on top of it, the INCAR is following:

PREC = Normal
ENCUT = 400
ISMEAR = 0 ; SIGMA = 0.1
IBRION = 1
NELM=200
IVDW=11
LREAL=Auto
NSW = 1000
EDIFFG = -0.005
ALGO = F
NCORE= 24
LORBIT=11

The calculation is performed at the Gamma-point.
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