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zxgxbh2008

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[ÇóÖú] ÔÚ¼ÆËãÍêºóÔÚOUTCARÎļþ×îºó³öÏÖÒÔÏÂÒ»¸ö¿ò¿òÊÇʲôÒâ˼

reached required accuracy - stopping structural energy minimisation
     LOOP+:  VPU time  187.72: CPU time  191.08

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|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      The partial DOS and the PROCAR file are not evaluated for NPAR/=1      |
|      please rerun with NPAR=1                                               |
|                                                                             |
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uuv2010

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zxgxbh2008(½ð±Ò+7): 2011-07-14 18:56:14
youzhizhe(½ð±Ò+1): лл½»Á÷¡£ 2011-07-14 22:25:34
°´ÕÕÉÏÃæµÄÌáʾÉèÖÃNPAR=1£¬¿´¿´ÊDz»ÊÇÄܽâ¾öÎÊÌâ¡£
2Â¥2011-07-14 18:18:39
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zxgxbh2008

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Originally posted by uuv2010 at 2011-07-14 18:18:39:
°´ÕÕÉÏÃæµÄÌáʾÉèÖÃNPAR=1£¬¿´¿´ÊDz»ÊÇÄܽâ¾öÎÊÌâ¡£

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3Â¥2011-07-14 18:56:48
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uuv2010

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ben_ladeng(½ð±Ò+2): ллӦÖú£¬½¨Òé¼ÌÐøÊÔÊÔ 2011-07-14 20:06:47
Èç¹û°´ÕÕÌáʾµÄ»°The partial DOS and the PROCAR file are not evaluated for NPAR/=1£¬¾ÍÊÇ˵ֻÊÇдDOSºÍPROCARʱ²ÅÐèÒªNPAR=1
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4Â¥2011-07-14 19:16:45
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zxgxbh2008

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ÒýÓûØÌû:
Originally posted by uuv2010 at 2011-07-14 19:16:45:
Èç¹û°´ÕÕÌáʾµÄ»°The partial DOS and the PROCAR file are not evaluated for NPAR/=1£¬¾ÍÊÇ˵ֻÊÇдDOSºÍPROCARʱ²ÅÐèÒªNPAR=1
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SYSTEM = (Si)64  (P1) ~ (Pearson #1817142)_1 1 0 0  surface (#1)_2x4x1_1 (VASP)

    PREC = Normal
   ENCUT = 400
  IBRION = 2
     NSW = 100
    ISIF = 2
    ALGO = Normal (blocked Davidson)
    NELM = 60
  NELMIN = 2
   EDIFF = 1.0e-05
  EDIFFG = -0.02
VOSKOWN = 1
  NBLOCK = 1
   ISPIN = 1
  INIWAV = 1
  ISTART = 0
  ICHARG = 2
   LWAVE = .FALSE.
  LCHARG = .FALSE.
ADDGRID = .FALSE.
  ISMEAR = -5
   SIGMA = 0.2
   LREAL = .FALSE.
RWIGS = 1.11

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5Â¥2011-07-14 19:31:05
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cavediger

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uuv2010(½ð±Ò+2): ¶àлÌáʾ 2011-07-14 20:37:24
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  ENCUT = 400
  IBRION = 2
  NSW = 100
  ISIF = 2
  ALGO = Normal
  VOSKOWN = 1
   LWAVE = .FALSE.
  LCHARG = .FALSE.
  ISMEAR = -5
   SIGMA = 0.2
   LREAL = .FALSE.
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6Â¥2011-07-14 20:14:53
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zxgxbh2008

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ÒýÓûØÌû:
Originally posted by cavediger at 2011-07-14 20:14:53:
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  ENCUT = 400
  IBRION = 2
  NSW = 100
  ISIF = 2
  ALGO = Normal
  VOSKOWN = 1
   LWAVE = .FALSE.
  LCHARG = .FA ...

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7Â¥2011-07-15 09:37:51
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ufo991

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uuv2010(½ð±Ò+1): »¶Ó­²Î¼Ó½»Á÷ 2011-07-15 12:59:15
VASP²¢ÐмÆËãDOSʱҪÉèÖõIJÎÊý°É£¬»¹ÓÐÓÃISMEAR=-5£¬ÓÅ»¯Á¦ÊDz»¾«È·µÎ°É¡£
8Â¥2011-07-15 12:14:57
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uuv2010

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zzy870720z(½ð±Ò+1): ллָ½Ì 2011-07-16 17:15:57
ÒýÓûØÌû:
Originally posted by ufo991 at 2011-07-15 12:14:57:
VASP²¢ÐмÆËãDOSʱҪÉèÖõIJÎÊý°É£¬»¹ÓÐÓÃISMEAR=-5£¬ÓÅ»¯Á¦ÊDz»¾«È·µÎ°É¡£

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9Â¥2011-07-15 12:57:21
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uuv2010

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zzy870720z(½ð±Ò+1): лл½¨Òé 2011-07-16 17:16:03
ÒýÓûØÌû:
Originally posted by zxgxbh2008 at 2011-07-15 09:37:51:
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