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Originally posted by huangshp at 2009-9-27 22:25:
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nkleof

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huangshp(½ð±Ò+1,VIP+0):ллÌáÐÑ 9-28 14:38
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Originally posted by huangshp at 2009-9-27 22:25:
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huangshp

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ISIF=2
IBRION=2
NSW=1000
ISMEAR=0
SIGMA=0.2
ENCUT=400
ALGO = Fast
GGA= 91
VOSKOWN = 1
LWAVE= F
LCHARG=F
EDIFFG=-0.02
ISPIN=2
MAG=16*0 16*0 1*2 1*(-2) 4*0 2*0 2*0
LREAL= Auto
LDAU= .True.
LDAUTYPE =2
LDAUL =    -1 2    -1  -1 -1 -1       !l-quanteraction is added
LDAUU =     0.0   7.8 0 0 0 0         !Effteraction parameter
LDAUJ =     0.0 0.0  0.0 0.0 0.0 0.0         !Ef interaction parameter
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