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huangpu2009铁虫 (小有名气)
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[求助]
Siesta画波函数，用denchar最后输出的WF#文件，要放到Xcrysden里看，需要什么程序吗？
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Siesta画波函数，用denchar最后输出的WF#文件，要放到Xcrysden里看，需要什么程序吗？ 比如我算了个Si的。 输入文件如下， SystemName Si SystemLabel Si NumberOfSpecies 1 NumberOfAtoms 2 %block ChemicalSpeciesLabel 1 14 Si %endblock ChemicalSpeciesLabel LatticeConstant 5.41119733025 Ang %block LatticeVectors 0.00 0.50 0.50 0.50 0.00 0.50 0.50 0.50 0.00 %endblock LatticeVectors AtomicCoordinatesFormat ScaledByLatticeVectors %block AtomicCoordinatesAndAtomicSpecies 0.00 0.00 0.00 1 0.25 0.25 0.25 1 %endblock AtomicCoordinatesAndAtomicSpecies %block kgrid_Monkhorst_Pack 4 0 0 0.5 0 4 0 0.5 0 0 4 0.5 %endblock kgrid_Monkhorst_Pack DM.UseSaveDM .true. WriteDenchar .true. # Write information for DENCHAR WriteWaveFunctions T %block WaveFuncKPoints 0.0 0.0 0.0 %endblock WaveFuncKPoints # ************************************************************************* # Input variables for Denchar # (besides SystemLabel, NumberOfSpecies and ChemicalSpecies, defined above) # ************************************************************************* Denchar.TypeOfRun 2D Denchar.PlotCharge T Denchar.PlotWaveFunctions T Denchar.CoorUnits bohr # Format for coordinate of the points # Bohr # Ang Denchar.DensityUnits Ele/bohr**3 # Units of Charge Density # Ele/bohr**3 # Ele/Ang**3 # Ele/UnitCell Denchar.MinX -5.0 bohr # Minimum coord of the window in X-dir Denchar.MaxX 5.0 bohr # Maximum coord of the window in X-dir Denchar.MinY -5.0 bohr # Minimum coord of the window in Y-dir Denchar.MaxY 5.0 bohr # Maximum coord of the window in Y-dir Denchar.NumberPointsX 40 # Number of points in X-axis Denchar.NumberPointsY 40 # Number of points in Y-axis Denchar.PlaneGeneration ThreeAtomicIndices # Option to generate the plane # NormalVector # TwoLine # ThreePoints # ThreeAtomicIndices %block Denchar.Indices3Atoms # Indices of three atoms 1 2 3 %endblock Denchar.Indices3Atoms |
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