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215215

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Originally posted by 5502206067 at 2010-04-20 14:36:42:

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ÕâÊÇÎÒµÄINCARÎļþ
SYSTEM = GaAs
Startparameter for this run:
   PREC   = Accurate    medium, high low
   ISTART =     0 job   : 0-new  1-cont  2-same ...

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nevergiveup!
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gfei2008

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gavinliu7390(½ð±Ò+1):лл½â´ð£¡ 2010-04-20 12:20
5502206067(½ð±Ò+2):лл 2010-04-20 14:47
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gavinliu7390

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5502206067(½ð±Ò+2):лл 2010-04-20 14:47
hometownlove(½ð±Ò+2):xiexie 2010-04-20 15:13
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5502206067

ÒýÓûØÌû:
Originally posted by gavinliu7390 at 2010-04-20 12:21:19:
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ÕâÊÇÎÒµÄINCARÎļþ
SYSTEM = GaAs
Startparameter for this run:
   PREC   = Accurate    medium, high low
   ISTART =     0 job   : 0-new  1-cont  2-samecut
   ICHARG =     2 charge: 1-file 2-atom 10-const
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   NSW    =      0    number of steps for IOM
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   ISIF   =      2   stress and relaxation
   ISMEAR=-5 SIGMA=0.2
POSCARÎļþ£º
GaAs-fcc
1
-0.000000000000001       2.876665701500000       2.876665701500000
       2.876665701500000      -0.000000000000000       2.876665701500000
       2.876665701500000       2.876665701500000       0.000000000000000
1 1
Direct
0.0 0.0 0.0
0.25 0.25 0.25
ÊÇÓÃMS½¨Ä£µÃµ½µÄ
KPOINTSÎļþ
Monkhorst Pack
0
Monkhorst Pack
11  11  11
0  0   0
POTCARΪºÏ³ÉµÄØÍÊÆ
ÔËÐÐvaspÖ®ºóINCARÎļþ¸ÄΪISTART = 1  ICHARG = 11²¢°ÑISMEAR=-5 SIGMA=0.2ɾ³ý
KPOINTSÎļþ¸ÄΪ
k-points along high symmetry lines
20  ! 20 intersections
Line-mode
rec
  0   0   0   ! gamma
  0.5 0.5 0   ! N

  0.5 0.5 0   ! N
  0.5 0.5 0.5  ! P

0.5 0.5 0.5  ! P
0 0 0  ! gamma
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4Â¥2010-04-20 14:36:42
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