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Viewing changes to Util/Denchar/Tests/SiH3/3D/SiH3.fdf

  • Committer: Alberto Garcia
  • Date: 2006-02-13 14:43:00 UTC
  • mfrom: (unknown (missing))
  • Revision ID: Arch-1:siesta@uam.es--2005%siesta-devel--reference--1.5--patch-36
More documentation and fixes for Examples, Tutorials, and Util
* Expanded and created README files for Examples, Tutorials, and Util
* Cleaned up Denchar (removed Tests directory from distribution) 
  and Vibra (new compilation scheme, using the top-level arch.make)
* Fixed end-of-file handling in sies2arc.


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Util/Denchar/Tests/SiH3/3D/SiH3.fdf
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# Sample FDF file for program SIESTA
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# P.Ordejon, December'96, J.M.Soler, March'97, P.Ordejon, July'03
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SystemName        Si tetrahedral     # Descriptive name of the system
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SystemLabel            SiH3          # Short name for naming files
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NumberOfAtoms           4            # Number of atoms
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NumberOfSpecies         2            # Number of species
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PAO.EnergyShift 0.25 eV
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PAO.SplitNorm   0.15
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PAO.BasisType   split
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PAO.BasisSize   DZP
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LatticeConstant 8.0 Ang
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%block ChemicalSpeciesLabel
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 1  14  Si     # Species index, atomic number, species label
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 2  1   H
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%endblock ChemicalSpeciesLabel
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WriteWaveFunctions T
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%block WaveFuncKPoints
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0.0 0.0 0.0 5
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%endblock WaveFuncKPoints
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%block AtomicCoordinatesAndAtomicSpecies
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   0.00000    .00000    .00000    1
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  -0.85447  -0.85447   0.85447    2
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  -0.85447   0.85447  -0.85447    2
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   0.85447  -0.85447  -0.85447    2
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%endblock AtomicCoordinatesAndAtomicSpecies
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%block kgrid_Monkhorst_Pack
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 1  0  0  0.0
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 0  1  0  0.0
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 0  0  1  0.0
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%endblock kgrid_Monkhorst_Pack
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# Atomic coordinates
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AtomicCoordinatesFormat   NotScaledCartesianAng  # Format for coordinates
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                                                 #   - NotScaledCartesianBohr
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                                                 #   - NotScaledCartesianAng
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                                                 #   - ScaledCartesian
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SpinPolarized         true          # Logical parameters are: yes or no
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MeshCutoff          150. Ry          # Mesh cutoff. real space mesh
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# SCF options
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MaxSCFIterations      100           # Maximum number of SCF iter
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DM.MixingWeight       0.10          # New DM amount for next SCF cycle
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DM.Tolerance          1.d-4         # Tolerance in maximum difference
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                                    # between input and output DM
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DM.UseSaveDM           yes          # to use continuation files
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DM.NumberPulay         3
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NeglNonOverlapInt     false        # Neglect non-overlap interactions
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WriteMullikenPop       1
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ElectronicTemperature 25 meV       # Temp. for Fermi smearing
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# MD options
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MD.TypeOfRun            Verlet      # Type of dynamics:
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MD.InitialTimeStep      1
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MD.FinalTimeStep        1  
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MD.LenghtTimeStep       2.0 fs
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MD.InitialTemperature   0.0 K
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WriteDenchar           .true.
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SaveRho                .true.
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SaveDeltaRho                .true.
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#  *************************************************************************
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#                     Input variables for Denchar
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#  (besides SystemLabel, NumberOfSpecies and ChemicalSpecies, defined above)
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#  *************************************************************************
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Denchar.TypeOfRun          3D
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Denchar.PlotWaveFunctions   T
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Denchar.PlotCharge          T
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Denchar.CoorUnits       bohr           # Format for coordinate of the points
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                                       # Bohr
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                                       # Ang
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Denchar.DensityUnits   Ele/bohr**3     # Units of Charge Density
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                                       # Ele/bohr**3
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                                       # Ele/Ang**3
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                                       # Ele/UnitCell
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Denchar.MinX           -3.0  Bohr      # Minimum coord of the window in X-dir
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Denchar.MaxX            3.0  Bohr      # Maximum coord of the window in X-dir
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Denchar.MinY           -3.0  Bohr      # Minimum coord of the window in Y-dir
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Denchar.MaxY            3.0  Bohr      # Maximum coord of the window in X-dir
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Denchar.MinZ           -3.0  Bohr      # Minimum coord of the window in Y-dir
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Denchar.MaxZ            3.0  Bohr      # Maximum coord of the window in X-dir
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Denchar.NumberPointsX         15       # Number of points in X-axis
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Denchar.NumberPointsY         15       # Number of points in Y-axis
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Denchar.NumberPointsY         15       # Number of points in Y-axis
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Denchar.PlaneGeneration  NormalVector  # Option to generate the plane
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                                       # NormalVector
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                                       # TwoLines
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                                       # ThreePoints
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                                       # ThreeAtomicIndices
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%block Denchar.CompNormalVector        # Components of the Normal Vector
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0.000   0.000   1.000
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%endblock Denchar.CompNormalVector
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%block Denchar.PlaneOrigin             # Coordinates of the origin of the plane
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0.000   0.000   0.000
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%endblock Denchar.PlaneOrigin
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%block Denchar.X_Axis                  # Coordinates one point to define x-axis
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1.00000 0.00000 0.00000
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%endblock Denchar.X_Axis
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