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Viewing changes to Util/Vibra/Examples/graf.fdf

  • Committer: Alberto Garcia
  • Date: 2004-11-25 18:49:43 UTC
  • Revision ID: Arch-1:siesta@uam.es--2004%siesta-devel--reference--0.11--patch-1
Siesta 0.11 -- imported from CVS
Import from cvs using date instead of siesta-0-11-release tag, since
the Pseudo structure was not properly integrated at that time and
did not get the tag.

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Util/Vibra/Examples/graf.fdf
 
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# Sample FDF input file for fcbuild.f
 
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# Pablo Ordejon,  August 98
 
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SystemName     2x2x0 graphite
 
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SystemLabel    graf
 
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NumberOfAtoms        2
 
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LatticeConstant      2.457 Ang
 
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%block LatticeVectors
 
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0.8660254   0.5      0.0
 
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0.8660254  -0.5      0.0
 
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0.0         0.0      3.0
 
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%endblock LatticeVectors
 
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AtomicCoordinatesFormat   ScaledCartesian
 
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%block AtomicCoordinatesAndAtomicSpecies
 
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 0.28867513  0.0  0.0   1   12.01
 
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-0.28867513  0.0  0.0   1   12.01
 
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%endblock AtomicCoordinatesAndAtomicSpecies
 
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SuperCell_1          2
 
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SuperCell_2          2
 
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SuperCell_3          0
 
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AtomicDispl          0.04  Bohr
 
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BandLinesScale       pi/a
 
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%block BandLines
 
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 1  0.000      0.000        0.000  \Gamma
 
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25  1.1547005  0.000        0.000       M
 
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10  1.1547005  0.666666667  0.000       K
 
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25  0.000      0.000        0.000  \Gamma
 
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%endblock BandLines
 
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