INCAR for NiO OPT
initial parameters I/O
SYSTEM = NiO
#KPAR = 4
NCORE = 12
ISTART = 1
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .FALSE.
LVTOT = .FALSE.
LVHAR = .FALSE.
LELF = .FALSE.
#LORBIT = 11
#NEDOS = 2000
Electronic Relaxation
ENCUT = 550
ISMEAR = 0
SIGMA = 0.05
EDIFF = 1E-5
NELMIN = 5
NELM = 200
GGA = PE
LREAL = Auto
ISYM = 0
ALGO = Normal
#PREC = Accurate
AMIX = 0.2
BMIX = 0.0001 #almost zero, but 0 will crash some versions
AMIX MAG = 0.8
BMIX MAG = 0.0001 #almost zero, but 0 will crash some versions
MAXMIX = 50
Dipole correction
LDIPOL= .TRUE.
IDIPOL=3
Geo opt
EDIFFG = -0.01
IBRION = 2
POTIM = 0.2
NSW = 200
ISIF = 2
Mag
ISPIN = 2
MAGMOM = 471.0 590
Dispersion Correction
LVDW = .TRUE.
IVDW = 11
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