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Viewing changes to Util/STM/ol-stm/Examples/siesta.fdf

  • Committer: Rafi Ullah
  • Date: 2017-08-30 14:09:10 UTC
  • mfrom: (611.1.19 trunk)
  • Revision ID: rraffiu@gmail.com-20170830140910-bhu0osuh4d59wn8e
Merged with trunk-630

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Util/STM/ol-stm/Examples/siesta.fdf
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XC.functional           LDA
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XC.authors              PZ
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MeshCutoff              10. Ry
 
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MeshCutoff              50. Ry
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DM.MixingWeight 0.1
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DM.NumberPulay  3
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SaveElectrostaticPotential      .true.
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SaveTotalPotential      .true.
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# Are we specifying the Gamma point for
 
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# a fundamental reason?
 
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# Or simply for simplicity in the example?
 
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#
 
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# If all scf-related k-points are required, we can use
 
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# the option
 
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#    COOP.write T
 
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#
 
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# Note also the restricted energy range
 
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#
 
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COOP.write T      
 
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WFS.Energy.Min -10.0 eV
 
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WFS.Energy.Max  10.0 eV
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%block WaveFuncKPoints
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 0.000 0.000 0.000 
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%endblock WaveFuncKPoints