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?
question about simulated annealing
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wenxuan
question about simulated annealing
Last edited by wenxuan on Fri Sep 04, 2009 6:11 am, edited 1 time in total.
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support_vasp
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Re: question about simulated annealing
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