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vasp¼ÆËãSiCÍâÑÓÉú³¤µÄµ¥²ãʯīϩ£¨32¸öCÔ­×Ó£©µÄÄÜ´øÊ±£¬ÄÜ´øÍ¼ÖеÄdiracµãÊÇ´ò¿ªµÄ£¬´øÏ¶²»ÎªÁ㣬ÓëÀíÂÛÉÏÑÏÖØ²»·û¡£µ«ÊÇÓ뾲̬µÄDOSCARÒ²¶Ô²»ÉÏ£¬È»¶øÖ®Ç°µÄ¾²Ì¬¼ÆËãºÃÏñûÓÐʲôÎÊÌâ¡£²»ÖªÊÇÔõô»ØÊ£¬Çë¸ßÊÖ½â´ð¡£

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k-points along high symmetry lines
10
Line-mode
rec
0.5 0.0 0.0 !M
0 0 0 !gamma

0 0 0 !gamma
0.666666667 0.33333333 0.0 !K

0.666666667 0.33333333 0.0 !K
0.5 0.0 0 !M

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general:
    System =pb(111)
    ISTART = 0
    PREC   =Accurate
    ENCUT  =400
#  GGA = 91
#  NPAR = 4
    NSW= 0
#  NBLOCK = 1;   KBLOCK = 40
    NELM=100
#  EDIFF  =   1E-04
#  EDIFFG = -0.01
    IBRION =-1
#  IBRION = 2
#  ISMEAR = 1  
    ICHARG =    11
#  EMIN   =   -3.5863
#  EMAX   =    2.4137
#  RWIGS  =    10.6574 1.661307
#  LORBIT =  10
#  ADDGRID = T
    LWAVE = F

   
  #  Electronic Relaxation 2
  #  IALGO  =      48    algorithm
  #  LDIAG  =      T    sub-space diagonalisation
    LREAL  =    .FALSE.




[ Last edited by tianman on 2012-3-7 at 21:04 ]
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tianman

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  0.9184443005012165  0.3346435794862674  0.6516066413463051
  0.8351355629461645  0.4179468503995702  0.6516067531895381
  0.9184603242450015  0.5845924108341105  0.6516075054617795
  0.8351042560133922  0.6679263990197959  0.6515338205807671
  0.9184424167408815  0.8346413898448318  0.6516073905899973
  0.8351401168315071  0.9179501145428377  0.6516072696160097
  0.6683940235399011  0.0845792054400959  0.6516070359314714
  0.5850745852243678  0.1678950676035084  0.6516067707049129
  0.6684213242580735  0.3345990621765086  0.6515329434384161
  0.5850875157344475  0.4179613531860968  0.6516071285292514
  0.6683893108005526  0.5845808449827220  0.6516074068309660
  0.5850681868424190  0.6678949873901262  0.6516076096545189
  0.6684369783262084  0.8345953835990063  0.6515337873945196
  0.5850827469591697  0.9179630760784544  0.6516074372599395
  0.4184537549938825  0.0845866086852864  0.6516068895722810
  0.3350889900305998  0.1679376090982080  0.6515329833217522
  0.4184474641886006  0.3346395910870678  0.6516066369659537
  0.3351336958659366  0.4179489779449732  0.6516067120413213
  0.4184618001485001  0.5845892072583374  0.6516074033405664
  0.3351058226365644  0.6679361788604208  0.6515337861039511
  0.4184397980393154  0.8346393225129868  0.6516073553840941
  0.3351420840700283  0.9179482503739247  0.6516071834214745
  0.1683944933091870  0.0845732942967393  0.6516071254189294
  0.0850757157218154  0.1678965291189418  0.6516068196720385
  0.1684213951407025  0.3346037763043913  0.6515329920432120
  0.0850884190471022  0.4179575370036109  0.6516072086037722
  0.1683866560634174  0.5845766493927982  0.6516074694026350
  0.0850703125925226  0.6678919699135413  0.6516076154817824
  0.1684343119517554  0.8346023044142477  0.6515337944273265
  0.0850827652104563  0.9179625695972808  0.6516076185805268
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sunyang1988(½ð±Ò+1): лл½»Á÷£¬ÕâôÄÑÊÕÁ²°¡ 2012-03-09 15:13:50
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4Â¥: Originally posted by tianman at 2012-03-09 09:05:41:
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tianman

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ÒýÓûØÌû:
Â¥: Originally posted by iamikaruk at 2012-03-09 10:16:42:
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tianman

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