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wujiandongde

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SYSTEM =v2o5
PREC = Accurate ! standard precision
NPAR=4
!ENMAX = 500  ! maximum of ENMAX for B and N
!ALGO = Fast  ! electronic relaxation

!NELM = 40
ISMEAR = 0
SIGMA = 0.1  ! Gaussian smearing, -5 for tetrahedron method
! IDIPOL = 4 !full dipole correction

ISPIN = 2 !magnetic system
ISIF= 3
NSW = 200
IBRION = 2
POTIM = 0.2 !default is 0.5

!LREAL = Auto ! real space projection for a large system
              ! remove this for an accurate calculation
EDIFF = 0.1E-04 !1.E-04 later, electronic convergence criteria
!EDIFFG = -0.04 ! later, criteria for ionic relaxation

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bjmaowei25

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liliangfang(½ð±Ò+1): лл½»Á÷ 2012-03-04 09:34:27
wujiandongde(½ð±Ò+2): ¡ïÓаïÖú ¶àл£¡ 2012-03-04 11:50:53
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whw19850730

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liliangfang(½ð±Ò+1): лл½»Á÷ 2012-03-04 09:34:39
wujiandongde(½ð±Ò+2): ¶àл£¡ 2012-03-04 11:52:55
ÄãûÓÐÉèÖôžàmagmom £¬ÎÒ¿´ÄãÕâÊÇ´ÅÐÔ¼ÆËã ISPIN=2ÁË¡£
3Â¥2012-03-04 02:57:38
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wujiandongde

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4Â¥2012-03-04 11:51:48
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wujiandongde

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ÒýÓûØÌû:
3Â¥: Originally posted by whw19850730 at 2012-03-04 02:57:38:
ÄãûÓÐÉèÖôžàmagmom £¬ÎÒ¿´ÄãÕâÊÇ´ÅÐÔ¼ÆËã ISPIN=2ÁË¡£

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5Â¥2012-03-04 11:53:39
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bjmaowei25

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ÒýÓûØÌû:
4Â¥: Originally posted by wujiandongde at 2012-03-04 11:51:48:
¶àл£¡ÎÒ×ÉѯÁË·þÎñÆ÷¹ÜÀíÔ±£¬ÊÇVASP5.2±àÒëµÄÎÊÌâ

Â¥Ö÷£¬Ë³±ãÎÊһϣ¬ÄãΪʲôһ¶¨ÒªÉèÖÃIDIPOL = 4£¬
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6Â¥2012-03-06 17:43:06
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wujiandongde

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
6Â¥: Originally posted by bjmaowei25 at 2012-03-06 17:43:06:
Â¥Ö÷£¬Ë³±ãÎÊһϣ¬ÄãΪʲôһ¶¨ÒªÉèÖÃIDIPOL = 4£¬
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IDIPOL = 4ÎÒÓã¡×¢Ê͵ôÁË£¬ÒòΪ³¢ÊÔÁ˺ܶàINCAR²ÎÊýÕâ¸öÊDZðÈËÓõÄINCARÎÒÐÞ¸ÄÁËһϡ£
7Â¥2012-03-06 18:46:16
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guobinwang

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