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hugoxia

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# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
SYSTEM = K2AlF5_bulk
    PREC = Accurate
   ENCUT = 520.000
  IBRION = 2
     NSW = 500
   POTIM = 0.01
    ISIF = 2
  NELMIN = 2
   EDIFF = 1.0e-05
  EDIFFG = -0.02
  NBLOCK = 1
  NWRITE = 2
    NELM = 100
    ALGO = Fast
   ISPIN = 1
  INIWAV = 1
  ISTART = 0
  ICHARG = 2
   LWAVE = .FALSE.
  LCHARG = .FALSE.
ADDGRID = .FALSE.
LHYPERFINE = .FALSE.
  ISMEAR = 0
   SIGMA = 0.1
   LREAL = Auto
     NPAR = 4
    LVDW = .TRUE.
VDW_SCALING = 0.75
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hugoxia: ½ð±Ò+5, ¡ïÓаïÖú, ÎÒÔÙcheckһϠ2015-07-24 16:11:12
liliangfang: ½ð±Ò+1, лл½»Á÷ 2015-07-27 07:51:01
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magicmonk

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hugoxia: ½ð±Ò+5, ¡ïÓаïÖú, лл 2015-07-27 10:10:27
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3Â¥2015-07-25 16:11:54
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hugoxia: ½ð±Ò+5, ¡ïÓаïÖú, лл 2015-07-27 10:10:35
liliangfang: ½ð±Ò+1, лл½»Á÷ 2015-07-28 07:54:00
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