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ICHARG = 11 #charge: 1-file 2-atom 10-const
ISTART = 0 #job : 0-new 1-cont 2-samecut
NWRITE = 2
PREC = Accurate #normal or accurate (medium, high low for compatibility)
ISPIN = 1
# MAGMOM = 18*1 6*5 16*1
LSORBIT= .T. #spin-orbit coupling
SAXIS = 1 0 0
LMAXMIX = 4 #for d elements increase LMAXMIX to 4, f,6
GGA_COMPAT = .FALSE. #MAE, apply spherical cutoff on gradient field
IVDW = 11
# NCORE = 4
LWANNIER90 = .TRUE.
#Electronic Relaxation
ENCUT = 500
EDIFF = 1E-5 #stopping-criterion for ELM
GGA = PE
LREAL = Auto
ALGO = Fast
#Ionic relaxation
ISYM = 0 #0-nonsym 1-usesym 2-fastsym
EDIFFG = -0.01 #stopping-criterion for IOM
ISIF = 0
NELM = 300
NELMIN = 2
NSW = 0
IBRION = -1 #ionic relax: 0-MD 1-quasi-New 2-CG
POTIM = 0.5 #time-step for ionic-motion
ISMEAR = 0
SIGMA = 0.05
#L(S)DA+U
LDAU = .T.
LDAUTYPE= 2 #2-defeault
LDAUL = -1 -1 2 -1 -1 #l-quantum number -1-no terms,1-p,2-d,3-f
LDAUU = 0 0 4 0 0 #Effective on site Coulomb interaction parameter
LDAUJ = 0 0 1 0 0 #Effective on site Exchange interaction parameter
# LMAXMIX= 4 #4 d-elements or 6 f-elements |
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