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ISTART = 0
   ICHARG = 2
   ISPIN = 2

   IBRION = 2
   ISIF   = 3
   NSW   = 100

   PREC   = Medium
   ENCUT  = 500
   NELM   = 100
   NELMIN = 2
   EDIFF  = 1.0e-3
   ISMEAR =  0
   SIGMA  = 0.1
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   IALGO  = 48

   LREAL = AUTO
   GGA = 91
   VOSKOWN = 1
   LMAXMIX = 4
  
   LDAU = .TRUE.
   LDAUL = 2
   LDAUU = 4.5
   LDAUJ = 0.89

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Title
1.0
   8.3941000    0.0000000    0.0000000
   0.0000000    8.3941000    0.0000000
   0.0000000    0.0000000    8.3941000
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0.37990 0.37990 0.37990
0.37990 0.87990 0.87990
0.87990 0.37990 0.87990
0.87990 0.87990 0.37990
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0.62010 0.62010 0.37990
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16Â¥: Originally posted by 344526558 at 2012-06-08 09:56:19
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liliangfang: ½ð±Ò+1, ллָ½Ì 2012-05-17 17:16:48
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2Â¥: Originally posted by fzx2008 at 2012-05-17 15:39:24:
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2.GGA+UµÄÉèÖã¬ÕâÑùдӦ¸Ã»á±¨´í£¬ÒòΪPOSCARÖÐÓÐÁ½ÖÖÀàÐÍÔ­×Ó

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Life is more than Chemistry.
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