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zzy1123

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scfcge : ERROR -
  Potential-based CG line minimization not converged after 13 restarts.
  Action : read the eventual warnings about lack of convergence.
  Some might be relevant. Otherwise, raise nband.
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wenjlu

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2Â¥2009-12-11 09:29:26
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zzy1123

ľ³æ (СÓÐÃûÆø)

ndtset 1
kptopt 1
nshiftk 1
shiftk 0 0 0.5
ngkpt 6 6 2
ecutsm 0.5
ntypat  1
znucl 58
natom 4
typat 1 1 1 1
iscf 5
ecut 40.0
diemac 12.0

# structure parameter
acell 6.9525745728E+00  6.9525745728E+00  2.2276029587E+01 Bohr
angdeg  90 90 120
      xred    0.33333333333333  0.66666666666667  2.5000000000E-01
              6.66666666667E-01 3.3333333333E-01  7.5000000000E-01
              0                 0.0000000000E+00  0
              0                 0.0000000000E+00  5.0000000000E-01
# strcture optimizatiom
  dilatmx 1.2
  optcell 2
  ntime  100
  nstep  500
  ionmov 3
  toldfe 1.0d-10
  tolmxf 1.0d-4
3Â¥2009-12-11 10:04:50
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zzy1123

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4Â¥2009-12-11 10:05:46
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dtlfnwu

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zzy1123(½ð±Ò+1,VIP+0): 12-11 14:33
toldfe 1.0d-10  µ÷´óÒ»µãÊÔÊÔ
5Â¥2009-12-11 11:18:29
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dtlfnwu

Í­³æ (СÓÐÃûÆø)

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zzy1123(½ð±Ò+1,VIP+0): 12-14 07:38
toldfe 1.0d-10  µ÷´óÒ»µãÊÔÊÔ
6Â¥2009-12-11 11:19:42
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zzy1123

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7Â¥2009-12-11 14:38:10
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mailoliver

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zzy1123(½ð±Ò+1):3ks 2010-02-28 09:24
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