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Viewing changes to Tests/Space_Group/spg46-03-orthorombic-oI.31/03-orthorombic-oI.31-spg46.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/spg46-03-orthorombic-oI.31/03-orthorombic-oI.31-spg46.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-oI.31-spg46.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  5.0 Ang   
 
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%block LatticeVectors 
 
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-3.5000000000E+00  4.0000000000E+00  4.5000000000E+00
 
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3.5000000000E+00 -4.0000000000E+00  4.5000000000E+00
 
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3.5000000000E+00  4.0000000000E+00 -4.5000000000E+00 
 
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%endblock LatticeVectors 
 
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AtomicCoordinatesFormat  Fractional 
 
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%block AtomicCoordinatesAndAtomicSpecies 
 
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2.6000000000E-01  2.8000000000E-01  3.2000000000E-01  1  1  H
 
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1.2700000000E-01  3.9400000000E-01  2.0100000000E-01  1  2  H
 
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1.3815000000E-01  7.5415000000E-01  2.6400000000E-01  1  3  H
 
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9.6000000000E-01  9.4000000000E-01  6.8000000000E-01  1  4  H
 
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1.9300000000E-01  9.2600000000E-01  7.9900000000E-01  1  5  H
 
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4.9015000000E-01  8.7415000000E-01  7.3600000000E-01  1  6  H
 
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9.6000000000E-01  7.8000000000E-01  5.2000000000E-01  1  7  H
 
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1.9300000000E-01  8.9400000000E-01  7.6700000000E-01  1  8  H
 
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4.9015000000E-01  2.5415000000E-01  1.1600000000E-01  1  9  H
 
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2.6000000000E-01  4.4000000000E-01  4.8000000000E-01  1  10  H
 
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1.2700000000E-01  4.2600000000E-01  2.3300000000E-01  1  11  H
 
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1.3815000000E-01  3.7415000000E-01  8.8400000000E-01  1  12  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.