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question about simulated annealing

Posted: Fri Sep 04, 2009 6:11 am
by wenxuan
I want to carry out simulated annealing for geometry optimization of an oxide. The following is my INCAR:
SYSTEM=ANNEALING
ENCUT = 500 eV
NSW = 5000
IBRION = 0
POTIM = 1.0
SMASS = 2
TEBEG = 1200
TEEND = 1200
PREC = High
LORBIT = 1
LREAL = .TRUE.

NBLOCK = 1
KBLOCK = 200

There is a warning in my OUTCAR:

VASP found 30 degrees of freedom
the temperature will equal 2*E(kin)/ (degrees of freedom) this differs from previous releases, where T was 2*E(kin)/(3 NIONS). The new definition is more consistent

Why? How should i set in INCAR?

Re: question about simulated annealing

Posted: Wed Sep 11, 2024 2:08 pm
by support_vasp

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.

Best wishes,

VASP