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  PRECFOCK = Fast
   ENCUT = 400
  IBRION = -1
  NELMIN = 8
     NSW = 0
    ISIF = 3
   EDIFF = 1.0e-05
  EDIFFG = -0.02
  LVDW = .TRUE.
  ISTART = 1
  ICHARG = 2
  ISMEAR = 0
   SIGMA = 0.05
RWIGS = 1.22 1.33 0.77 0.75 0.32
   LREAL = .FALSE.
   LWAVE = .TRUE.
  LCHARG = .TRUE.
    NELM = 200
LMAXMIX = 4
LHFCALC = .TRUE.
HFSCREEN = 0.2
ENCUTFOCK = 0
LMAXFOCK = 4
LMAXFOCKAE = -1
ALGO = Damped
TIME = 0.4
AEXX = 1.0
NBANDS = 200
NKRED = 2
LSORBIT = .TRUE.
LNONCOLLINEAR = .TRUE.
  MAGMOM = 48*0 48*0 48*0
   SAXIS = 0 0 1
VOSKOWN = 1
LORBMOM = .TRUE.
    ISYM = -1
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3Â¥: Originally posted by wuli8 at 2015-03-31 14:21:07
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liliangfang: ½ð±Ò+1, лл½»Á÷ 2015-04-03 07:47:09
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Çà»±Ê÷: ½ð±Ò+5 2015-03-31 21:15:49
liliangfang: ½ð±Ò+1, лл½»Á÷ 2015-04-03 07:47:17
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3Â¥2015-03-31 14:21:07
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2Â¥: Originally posted by wmy8802217 at 2015-03-31 12:08:31
Äã¶Ô±ÈÏ  ¼ÆËãHSE֮ǰÆÕͨ¾²Ì¬¼ÆËã  ºÍÕâ´Î¼ÆËãµÄINCARÓÐʲô²î±ð¡£¡£±ÈÈçENCUTÊDz»ÊÇÒ»ÑùµÄ

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4Â¥2015-03-31 14:30:51
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