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SYSTEM=BiFeO3_R3C  (Fe Bi O)
ISTART = 1 ; ICHARG = 11
ISMEAR = -5 ; SIGMA = 0.2
LORBIT = 12
ISPIN = 2                               # spinpolarized calculations
ENCUT = 450
PREC = Accurate
EDIFF = 1E-5
EDIFFG = -1E-3
NPAR = 1
MAGMOM = 6 -6 0 0 0 0 0 0 0 0
NSW = 0                          
#IBRION = 2
#ISIF = 3
LDAU = .TRUE.             #Switches on the L(S)DA+U
LDAUTYPE = 2             #Dudarev¡¯s approach to LSDA+U
LDAUL = 2 -1 -1
LDAUU = 0 0 0
LDAUJ = 0 0 0
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4Â¥: Originally posted by egg19900805 at 2013-05-13 20:57:45
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