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tiger11212

½ð³æ (³õÈëÎÄ̳)

[ÇóÖú] ¹ÂÁ¢NH3·Ö×ÓµÄDOS¼ÆËãÓëÎÄÏײ»·û

ÎÒÊ×ÏȰ´ÈçϽøÐÐ:
1 ÓÅ»¯NH3,INCARÈçÏÂ:
general:
System = NH3
PREC=Accurate
ISTART = 0 ; ICHARG = 2 ;
EDIFF = 1E-5 ;
ENCUT  =  400
ISMEAR = 1; SIGMA = 0.2
Ion Relaxation:
   EDIFFG = -0.015
   NSW    = 500
   IBRION =  2
   POTIM = 0.2
   NPAR = 2
KµãÔÚtaoµã
µÃµ½µÄ¼ÆËã½á¹ûºÍÎÄÏ׷dz£ÎǺÏ.
2 ¾²Ì¬¼ÆËã, ½«1²½µÄCONTCAR ¸´ÖÆÎªPOSCAR, INCARÈçÏÂ:
System =NH3
ISTART = 0 ; ICHARG = 2
EDIFF = 1E-5 ;
ENCUT  = 400
EDIFFG = -0.015
IBRION = -1
NSW = 0
PREC = Accurate
´Ë´¦ÎÒûÓÐÉèÖÃÓÃÁËÒþº¬µÄISMEAR¼°sigmaÖµµÈһЩ²ÎÊý
3 ¼ÆËãDOS, ²¢ÇҸıäKµãΪ 5 * 5 * 5 INCARÈçÏÂ:
System =NH3
ISTART = 1 ; ICHARG = 11
ISMEAR = -5;
LORBIT = 11
EDIFF = 1E-5 ;
ENCUT  = 400
EDIFFG = -0.015
IBRION = -1
NSW = 0
PREC = Accurate
È»ºóÓÃsplit_dos·Ö½âµÃµ½×Ü̬ÃܶÈDOS0,×÷ͼ,·¢ÏÖ,ÓëÎÄÏ×Ïà²îÌ«´óÁË,ÎÄÏ×ÓÐÈý¸ö¼âÈñµÄ·å,¶øÎҵͼÔÚÒ»Æð,Ôõô»ØÊÂ?
ÁíÍâ,ÕâÊÇÎÒµÄPOSCAR:
NH3
   1.00000000000000
    15.0000000000000000    0.0000000000000000    0.0000000000000000
     0.0000000000000000   15.0000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000   15.0000000000000000
   N    H
   1   3
Selective dynamics
Direct
  0.5229799999999969  0.4556699999999978  0.4820899999999995   F   F   F
  0.4747572401218676  0.4089732894885714  0.4943562314884602   T   T   T
  0.5828934127766203  0.4248546175374699  0.4929506476151957   T   T   T
  0.5166913251309211  0.5031757768430012  0.5306787459577365   T   T   T

  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

ллÁË

Graph1.jpg
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ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tiger11212

½ð³æ (³õÈëÎÄ̳)

ºóÀ´Îҳɹ¦µÄ»ñµÃµÄÎÄÏ׵Ľá¹û,Èý¸ö·å,ÐÞ¸ÄÁË
¾²Ì¬¼ÆËã:
System =NH3
ISTART = 0
ICHARG = 2
EDIFF = 1E-5 ;
ENCUT  = 400
EDIFFG = -0.015
ISMEAR = 0
SIGMA = 0.2
LWAVE = .FALSE.
LCHARG = .TRUE.
IBRION = -1
NSW = 0
POTIM = 0.2
PREC = Accurate

DOS¼ÆËã:
System =NH3
ISTART = 0 ; ICHARG = 11
ISMEAR = -5;
LORBIT = 11
EDIFF = 1E-5 ;
ENCUT  = 400
EDIFFG = -0.015
POTIM = 0.2
IBRION = -1
NSW = 0
NPAR = 1
NEDOS = 3500
PREC = Accurate
µ«Êǵõ½µÄÄÜÁ¿¸ßµÄÁ½·åºÜ¼âÈñ,ÎÄÏ×ÓÐһЩչ¿í,ÄÜÁ¿µØµÄµ¹ËƺõÕý³£.ÎÒÏÖÔÚºÜÒÉ»óÊÇÎÒ¾²Ì¬¼ÆËãÐÞ¸ÄÆð×÷ÓÃ,»¹ÊÇdos¼ÆËãÀïÃæµÄÖØÒª,ÐèÒª²âÊÔ.sigmaԽС,·å¿íÔ½Õ­,È»ºóÎÒ°Ñsigma·Ö±ð¸ÄΪ0.1ºÍ0.2¶¼µÃµ½ÏàËÆµÄ½á¹û.
6Â¥2013-04-13 23:45:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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hakuna

ľ³æ (ÖªÃû×÷¼Ò)

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liliangfang: ½ð±Ò+1, лл½»Á÷ 2013-04-13 07:32:57
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4Â¥2013-04-12 06:13:32
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fengangelo

½û³æ (СÓÐÃûÆø)

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