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wujiandongde

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SYSTEM =
PREC = Normal
ISTART=1
ICHARG=11
ENMAX = 500  ! maximum of ENMAX for B and N
ALGO = Fast  ! electronic relaxation
ISMEAR = -5 ; SIGMA = 0.2  ! Gaussian smearing, -5 for tetrahedron method
IBRION=-1
ISPIN = 2 !magnetic system
LDAU = .TURE.
LDATYPE = 2
LDAUL =-1  2   -1  -1 -1
LDAUU = 0  3    0   0  0
LDAUJ = 0  1    0   0  0
LDAUPRINT = 0

LREAL = Auto ! real space projection for a large system
              ! remove this for an accurate calculation
LORBIT=11
EMIN=-15
EMAX=15
NEDOS=3000
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[ Last edited by wujiandongde on 2011-4-25 at 14:45 ]
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songdewang

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ellsaking(½ð±Ò+1): ллָµ¼ 2011-04-12 09:34:13
wujiandongde(½ð±Ò+5): ¶àл£¡£¡£¡ 2011-04-12 11:43:16
wujiandongde(½ð±Ò+4): 2011-04-25 19:33:19
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haowenping

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wujiandongde(½ð±Ò+5): 2011-04-13 20:17:04
ÒýÓûØÌû:
Originally posted by wujiandongde at 2011-04-11 19:24:48:
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SYSTEM =
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ISTART=1
  ...

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4Â¥2011-04-13 15:09:37
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ioribest

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5Â¥2011-04-13 18:25:55
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wujiandongde

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ÒýÓûØÌû:
Originally posted by ioribest at 2011-04-13 18:25:55:
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7Â¥2011-04-13 20:17:48
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haowenping

ľ³æ (ÖøÃûдÊÖ)


wujiandongde(½ð±Ò+3): ¶àл£¡ 2011-04-14 09:29:20
ÒýÓûØÌû:
Originally posted by ioribest at 2011-04-13 18:25:55:
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8Â¥2011-04-14 09:27:37
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liujuan8704

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cenwanglai(½ð±Ò+2): ÊÇÕâÑùµÄ¡£ 2011-04-14 11:09:42
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wujiandongde(½ð±Ò+3): ¶àл£¡ 2011-04-14 11:51:57
ISMEAR =-5
SIGMA²»ÓÃÉ裬ÉèÁËÒ²°×Éè¡£
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