Colossal total drifts of values ~0.5 eV/A
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- Newbie
- Posts: 2
- Joined: Fri Feb 07, 2020 11:12 am
Colossal total drifts of values ~0.5 eV/A
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.
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.
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Colossal total drifts of values ~0.5 eV/A
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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