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I am a newer to VASP. Now ,I want to caculate the dehydration process of goethite to hematite. But I do not know whether my INCAR FILE is right.
I am very appreciated if you could give some suggestions on it Thanks all!
SYSTEM = FeOOH
ISTART = 0
ICHARG = 2
ENCUT = 260
ISPIN = 2
ISMEAR = 0
SIGMA = 0.1
ISIF = 2
INIWAV = 1
LREAL = Auto
EDIFF = 0.0001
PREC = Low
ALGO = Fast
GGA = PE
AMIX = 0.2 ; BMIX = 0.0001
MAXMIX = 0.2
MAGMOM = 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 5 5 5 5 5 5 5 5 5 5 5
dynamic:
IBRION = 0
IWAVPAR = 2
NSW = 100
POTIM = 3
SMASS = 16
TEBEG = 500
TEEND = 700
TIME = 1.8
NWRITE = 1
NBLOCK = 1
KBLOCK = 100
NELMIN = 5
LDAU = .TRUE.
LDAUU = 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 4 4 4 4 4 4 4 4 4 4 4
LDAUJ = 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1

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