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  EFIELD = 0.05
  IDIPOL = 3
  LDIPOL = .TRUE.
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    PREC = Accurate
   ENCUT = 500
  IBRION = -1
  NELMIN = 2
   EDIFF = 1.0e-05
VOSKOWN = 1
  NBLOCK = 1
    NELM = 60
    ALGO = Normal (blocked Davidson)
   ISPIN = 2
  INIWAV = 1
  ISTART = 0
  ICHARG = 2
ADDGRID = .FALSE.
  ISMEAR = -5
   SIGMA = 0.2
   LREAL = A
  LORBIT = 11
  MAGMOM = 4*0.749 4*0.813 4*1.974
LMAXMIX = 4
    NPAR = 6
  EFIELD = 0.3
  LDIPOL = .TRUE.
  IDIPOL = 3

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2Â¥: Originally posted by valenhou001 at 2014-11-29 19:06:10
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2Â¥: Originally posted by valenhou001 at 2014-11-29 19:06:10
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4Â¥: Originally posted by whywhy01 at 2014-11-30 16:21:11
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5Â¥: Originally posted by valenhou001 at 2014-11-30 15:32:30
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whywhy01

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8Â¥: Originally posted by valenhou001 at 2014-11-30 20:15:28
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New structure                           
   1.00000000000000     
     5.6733630828874579    0.0000000000000000    0.0000000000000000
     0.0000000000000000    4.9119752031931467    0.0013815384033351
     0.0000000000000000   -0.0028505105105781   25.1157632295913587
   Ni   Co
    8     4
Direct
  0.7500000000000000  0.6666457350900428  0.3975318092546394
  0.2500000000000000  0.6666457350900428  0.3975318092546394
  0.5000000000000000  0.1666457490900439  0.3975318092546394
  0.0000000000000000  0.1666457490900439  0.3975318092546394
  0.2500000000000000  0.3340795336386695  0.4727695484013834
  0.7500000000000000  0.3340795336386695  0.4727695484013834
  0.5000000000000000  0.8340795626386611  0.4727695484013834
  0.0000000000000000  0.8340795626386611  0.4727695484013834
  0.2500000000000000  0.9996329894720282  0.5476429281979919
  0.7500000000000000  0.9996329894720282  0.5476429281979919
  0.5000000000000000  0.4996329894720282  0.5476429281979919
  0.0000000000000000  0.4996329894720282  0.5476429281979919

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valenhou001

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ÒýÓûØÌû:
9Â¥: Originally posted by whywhy01 at 2014-11-30 21:31:32
New structure                           
   1.00000000000000     
     5.6733630828874579    0.0000000000000000    0.0000000000000000
     0.0000000000000000    4.9119752031931467    0.0013815384 ...

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