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Viewing changes to Tests/Space_Group/spg55-03-orthorombic-oP.40/03-orthorombic-oP.40-spg55.fdf

  • Committer: arsalan.akhtar at icn2
  • Date: 2019-06-11 12:29:36 UTC
  • Revision ID: arsalan.akhtar@icn2.cat-20190611122936-2tob863x6getgkne
Test Folder and Script added

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Tests/Space_Group/spg55-03-orthorombic-oP.40/03-orthorombic-oP.40-spg55.fdf
 
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#--------------------------------------- 
 
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#Input Generated for Space Group Testing 
 
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#--------------------------------------- 
 
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SystemLabel  03-orthorombic-oP.40-spg55.inp 
 
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NumberOfSpecies 1 
 
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%block ChemicalSpeciesLabel 
 
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 1  1  H 
 
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%endblock ChemicalSpeciesLabel 
 
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LatticeConstant  1.0 Ang   
 
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%block LatticeVectors 
 
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  7.0   0.0   0.0  
 
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  4.28626379699e-16   8.0   0.0  
 
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  4.28626379699e-16   4.89858719656e-16   9.0  
 
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%endblock LatticeVectors 
 
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AtomicCoordinatesFormat  Fractional 
 
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%block AtomicCoordinatesAndAtomicSpecies 
 
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1.7000000000E-01   1.5000000000E-01   1.1000000000E-01  1  1   H 
 
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8.3000000000E-01   8.5000000000E-01   1.1000000000E-01  1  2   H 
 
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3.3000000000E-01   6.5000000000E-01   8.9000000000E-01  1  3   H 
 
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6.7000000000E-01   3.5000000000E-01   8.9000000000E-01  1  4   H 
 
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8.3000000000E-01   8.5000000000E-01   8.9000000000E-01  1  5   H 
 
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1.7000000000E-01   1.5000000000E-01   8.9000000000E-01  1  6   H 
 
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6.7000000000E-01   3.5000000000E-01   1.1000000000E-01  1  7   H 
 
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3.3000000000E-01   6.5000000000E-01   1.1000000000E-01  1  8   H 
 
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%endblock AtomicCoordinatesAndAtomicSpecies 
 
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MaxSCFIterations        0  
 
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MD.TypeOfRun    CG   
 
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MD.NumCGsteps   0  
 
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SCF.MustConverge  .False.