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heyjourney

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 4
帖子: 6
在线: 3.9小时
虫号: 1309418
注册: 2011-05-29
专业: 半导体光电子器件

[求助] Siesta 声子计算求助

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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