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System = diamond Si
ENCUT = 400
ISTART = 0
ICHARG = 2
ISMEAR = 0
SIGMA = 0.1
PREC = Accurate
EDIFF = 1.0E-05
EDIFFG = -0.001
NSW = 0
IBRION = -1
ISIF = 2
GGA = PS£¨´Ë´¦Èç¹ûÓÃGGA = PSÇëÔÚPOTCARÖÐÐÞ¸ÄLEXCH  = PS£©
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Automatic mesh
0
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Si-Diamond:                             
   5.43800000000000     
     0.0000000000000000    0.5000000000000000    0.5000000000000000
     0.5000000000000000    0.0000000000000000    0.5000000000000000
     0.5000000000000000    0.5000000000000000    0.0000000000000000
   Si
   2
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000   T   T   T
  0.2500000000000000  0.2500000000000000  0.2500000000000000   T   T   T

  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
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SYSTEM = Si-Diamond
ISTART = 1
ICHARG = 2
EDIFF = 0.00001
EDIFFG = -0.001
GGA = PS
ISMEAR = 0
SIGMA = 0.1
ENCUT = 400
ENAUG = 800
LREAL = .FALSE.
LWAVE = .TRUE.
LCHARG = .TRUE.
NELM = 200
NSW = 0
IBRION = -1
LMAXMIX = 4
NSIM = 4
ISYM = 0
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = Damped
TIME = 0.4
ENCUTFOCK = 0
AEXX = 0.25
NBANDS = 24£¨´Ë´¦ÎªDFT¼ÆËãÊǵÄ2¡ª3±¶£©¸ù¾Ý˵Ã÷ÒªÓÐ×ã¹»µÄ¿Õ´ø
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SYSTEM = Si-Diamond
ISTART = 1
ICHARG = 2
EDIFF = 0.00001
EDIFFG = -0.01
GGA = PS
ENCUT = 400
ENAUG = 800
NELM = 200
NSW = 0
IBRION = 1
LMAXMIX = 4
ISMEAR = -5
NSIM = 4
ISYM = 0
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = N
TIME = 0.4
ENCUTFOCK = 0
AEXX = 0.25
NELMIN = 5
LOPTICS = TRUE
CSHIFT = 0.1
NBANDS = 24
NPAR = 1
NEDOS = 2000
LRPA = .FALSE.              
LREAL = .FALSE.
LWAVE = .FALSE.   
LCHARG = .FALSE.

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