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huangpu2009

铁虫 (小有名气)

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虫号: 1412607
注册: 2011-09-22
性别: GG
专业: 凝聚态物性 II ：电子结构

[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？

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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