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ÒÔÏÂÊÇINCARµÄÉèÖãº
SYSTEM = TiO2
ISTART = 0
ICHARG = 2
EDIFF = 0.1E-4
EDIFFG = -0.001
NSW = 1
IBRION = 7
POTIM = 0.015
ISIF = 3
ISMEAR = 0
SIGMA = 0.1
ENCUT = 600
PREC = accurate
#LREAL= .FALSE.
LREAL=  .TRUE.
ALGO = FAST
NELMIN = 4
LWAVE = .F.
LCHARG = .F.
NWRITE=3
LEPSILON=.TRUE.
#LVDW = .TRUE.
¼ÆËãTiO2½ðºìʯ½á¹¹µÄÕñ¶¯¡£
OUTCAR:
144 f/i=   60.449070 THz   379.812710 2PiTHz 2016.363879 cm-1   249.997349 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.000000    0.000000   -0.000001  
      2.330688  2.330688  1.483947     0.000000    0.000000   -0.000003  
      4.661375  0.000000  0.000000     0.000000    0.000000    0.000028  
      6.992063  2.330688  1.483947     0.000000    0.000000   -0.000014  
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[ Last edited by ϧС¾ý on 2013-8-17 at 14:26 ]
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ISTART=1
ICHARG=2
PREC = Normal     
ENMAX = 600   
ISMEAR = 0
SIGMA = 0.1
IBRION = 5
NFREE = xx(¾ßÌåÊýÖµ)
POTIM=0.02  
NSW = 1   
EDIFF=1e-05
2Â¥2013-10-18 19:08:59
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