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gswylq

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[ÇóÖú] VASP Berry phase¼ÆË㼫»¯Ç¿¶È

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INCARÈçÏÂ
System = bifeo3
ISTART = 0
ICHARG = 2
ISMEAR = -5
SIGMA = 0.2
#NSW = 100
#IBRION = 2
#IALGO=38
#ISIF = 3
ALGO = Fast
#EDIFF = 1E-5; EDIFFG =-1E-3
ISPIN = 2
MAGMOM = 6*0 1*4 1*4 2*0
#GGA=PE
#VOSKOWN=1
PREC = Accurate
LPLANE = .TRUE.
NPAR = 1
# NSIM = 4
LDAU=.TRUE.
LDAUTYPE=2
LDAUL=-1 2 2 -1
LDAUU=0.0 4.0 4.0 0.0
LDAUJ=0.0 0.0 0.0 0.0
LREAL= Auto
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
#RWIGS = 0.900 1.323 1.302 2.138
LORBIT = 10
#LELF = .TRUE.
#LREAL = .FALSE.
#LWAVE = .FALSE.
#LCHARG = .FALSE.
#NBANDS=81
#NGX=33
#NGY=33
#NGZ=33
POSCARÈçÏÂ
feo3                                    
   1.00000000000000     
     4.4362798819116858    1.5524979352336064    2.7205063596444350
    -0.0341933132546832    4.6999640369110791    2.7205059734350789
    -0.0341939503958560   -0.0485663821309455    5.4303274268415738
   O    Fe   Fe   Bi
   6   1   1   2
Direct
  0.4169999994337562   0.0830000005662438   0.2500000000000000
  0.2500000000000000   0.4169999994337562   0.0830000005662438
  0.0830000005662438   0.2500000000000000   0.4169999994337562
-0.4169999994337562  -0.0830000005662438  -0.2500000000000000
-0.2500000000000000  -0.4169999994337562  -0.0830000005662438
-0.0830000005662438  -0.2500000000000000  -0.4169999994337562
  0.2500000000000000   0.2500000000000000   0.2500000000000000
-0.2500000000000000  -0.2500000000000000  -0.2500000000000000
  0.5000000000000000   0.5000000000000000   0.5000000000000000
  0.0000000000000000   0.0000000000000000  -0.0000000000000000
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iamikaruk

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gswylq

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liliangfang: ½ð±Ò+1, лл½»Á÷ 2012-08-31 07:40:39
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gswylq

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iamikaruk

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9Â¥: Originally posted by gswylq at 2012-08-30 18:41:59
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