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ûÓлØÓ¦°¢  ÊDz»ÊÇij¸ö²ÎÊý¸úISPIN£½2ÓгåÍ»°¢ ÎÒ°ÑÎÒµÄINCARºÍPOSCARÌù³öÀ´
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SYSTEM =  optimization of Ti
     LPLANE=.TRUE.
     NPAR= 4

  Elecronic minimisation
     ISTART = 0
     LREAL = .FALSE.
     PREC    = Medium   
     EDIFF   = 1e-4      
     EDIFFG  = -0.02               
     NELMIN  = 3         
     ISIF = 2
     ISPIN  = 2
     LSORBIT=.TRUE.
     SAXIS=0 0 1
     MAGMOM = 0 0 2  0 0 2  0 0 2  0 0 2  0 0 2  0 0 2  0 0 2  0 0 2
     ISMEAR = 1
     SIGMA = 0.2      
     GGA = PE
     LMAXMIX=4
     
     NBANDS = 120
     ICHARG = 2
     LORBIT = 11
     NEDOS = 501
     EMIN = -20
     EMAX = 20
ÕâÊÇPOSCARÎļþ
Ti
1
15.00 0.00 0.00
0.00 15.00 0.00
0.00 0.00 18.40
8
c
0.00 0.00 0.00
0.00 0.00 2.30
0.00 0.00 4.60
0.00 0.00 6.90
0.00 0.00 9.20
0.00 0.00 11.50
0.00 0.00 13.80
0.00 0.00 16.10
3Â¥2011-01-05 09:35:37
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2Â¥2011-01-04 15:44:17
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ellsaking(½ð±Ò+1):лл»ØÌû½»Á÷~ 2011-01-05 10:18:09
LSORBIT=.TRUE.

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4Â¥2011-01-05 10:14:46
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zhang668

ľ³æ (ÕýʽдÊÖ)


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ellsaking(½ð±Ò+1):лл½»Á÷ 2011-01-05 13:27:47
ÎÒ˵ÄãÔõôÉèÖÃSAXIS£¬Ô­À´ÊǼÆËãµÄ×ÔÐý¹ìµÀñîºÏ£¬Õâ¸öÊÇһֱĬÈÏISPIN=1µÄ¡£

[ Last edited by zhang668 on 2011-1-5 at 10:24 ]
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