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[求助]
Siesta 声子计算求助
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最近在做SIESTA的声子计算。因为很多概念没有涉及到，所以使用起来还是有些模糊的。 有以下问题想问： 1.在SIESTA里面影响声子计算的参数设置有哪些？是supercell之类的？ 2.已经得到了FC文件如何求得它的色散曲线？ 下面列出我的FDF文件，希望各位大虾不吝赐教。谢谢。 SystemName CBN SystemLabel CBN NumberOfAtoms 4 NumberOfSpecies 2 #NumberOfEigenStates 10 %block ChemicalSpeciesLabel 1 5 B # Species index, atomic number, species label 2 7 N %endblock ChemicalSpeciesLabel LatticeConstant 3.615 Ang #Cu-graphene case %block LatticeVectors 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 %endblock LatticeVectors AtomicCoordinatesFormat ScaledCartesian # Basis options # Choose PAO.BasisSizes: SZ, DZ, SZP, DZP %block PAO.BasisSizes B SZ N SZ %endblock PAO.BasisSizes PAO.EnergyShift 250 meV MeshCutoff 200.0 Ry XC.functional LDA XC.authors CA %block ProjectedDensityOfStates -20.00 10.00 0.05 501 eV %endblock ProjectedDensityOfStates %block ExternalElectricField 0.00 0.00 0.0 V/Ang %endblock ExternalElectricField %block LocalDensityOfStates -20.00 10.00 eV %endblock LocalDensityOfStates %block WaveFuncKPoints 0.000 0.000 0.000 from 14 to 15 ## 326 HOMO #327 LUMO %endblock WaveFuncKPoints # %block GeometryConstraints # position from -1 to -56 # %endblock GeometryConstraints BandLinesScale pi/a %block BandLines 1 0.00 0.00 0.00 /GAMMA 100 1.00 0.00 0.00 K 29 1.00 0.00 0.286 M 104 0.00 0.00 0.00 /GAMMA %endblock BandLines # MD options MD.TypeOfRun FC AtomicDispl 0.04 Bohr %block AtomicCoordinatesAndAtomicSpecies 0.00000000 0.00000000 0.00000000 1 0.00000000 1.27809551 0.90375000 2 1.27809551 1.27809551 1.80750000 1 1.27809551 2.55619101 2.71125000 2 %endblock AtomicCoordinatesAndAtomicSpecies # following part is used for DenChar calculation #Denchar.TypeOfRun 3D #Denchar.PlotCharge T #Denchar.PlotWaveFunctions T #Denchar.CoorUnits Ang # Format for coordinate of the points #Denchar.DensityUnits Ele/Ang**3 # Units of Charge Density # Ele/bohr**3 # Ele/Ang**3 # Ele/UnitCell #Denchar.MinX -0.75000000 Ang # Minimum coord of the window in X-dir #Denchar.MaxX 9.33711400 Ang # Maximum coord of the window in X-dir #Denchar.MinY 0.50000000 Ang # Minimum coord of the window in Y-dir #Denchar.MaxY 12.97657350 Ang # Maximum coord of the window in Y-dir #Denchar.MinZ -0.75000000 Ang # Minimum coord of the window in Z-dir #Denchar.MaxZ 27.39000000 Ang # Maximum coord of the window in Z-dir #Denchar.NumberPointsX 41 # Number of points in X-axis #Denchar.NumberPointsY 50 # Number of points in Y-axis #Denchar.NumberPointsZ 113 # Number of points in Z-axis #Denchar.PlaneGeneration ThreePoints # Option to generate the plane # NormalVector # TwoLines # ThreePoints # ThreeAtomicIndices #%block Denchar.Coor3Points #0.000 0.000 0.000 #1.000 0.000 0.000 #0.000 1.000 0.000 #%endblock Denchar.Coor3Points |
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2楼2011-08-25 21:10:55
