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lemonare

新虫 (小有名气)

应助: 4 (幼儿园)
金币: 1907.9
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帖子: 52
在线: 65.8小时
虫号: 1407234
注册: 2011-09-19
性别: GG
专业: 半导体材料

[求助] Siesta能带计算，带隙总是不对

我是Siesta新手，现在在尝试计算ZnS的能带结构，计算出的结果看起来形状还可以，但在带隙上差的很大，希望高手帮忙看看，给予修改建议~
FDF文件：

SystemName       ZnS
SystemLabel       ZnS

NumberOfAtoms    2
NumberOfSpecies    2

%block ChemicalSpeciesLabel
1  30  Zn
2  16 S
%endblock ChemicalSpeciesLabel

PAO.BasisSize    DZP
PAO.EnergyShift    50 meV

AtomicCoordinatesFormat ScaledCartesian # Format for coordinates
AtomicCoorFormatOut    Ang

%block AtomicCoordinatesAndAtomicSpecies
.000 .000 .000 1
.250 .250 .250 2
%endblock AtomicCoordinatesAndAtomicSpecies

LatticeConstant    5.409 Ang
%block LatticeVectors
  0.000  0.500  0.500
  0.500  0.000  0.500
  0.500  0.500  0.000
%endblock LatticeVectors

kgrid_cutoff       20. Ang

%block BandLines
1 0.5000 0.2500 0.7500
20 0.5000 0.5000 0.5000
20 0.0000 0.0000 0.0000
20 0.5000 0.0000 0.5000
20 0.5000 0.2500 0.7500
20 0.3750 0.3750 0.7500
%endblock BandLines

%block ProjectedDensityOfStates
-15.00 20.00 0.05 500 eV
%endblock ProjectedDensityOfStates

# DFT, Grid, SCF

XC.functional          LDA       # Exchange-correlation functional type
XC.authors             CA       # Particular parametrization of xc func
SpinPolarized          .false.    # Spin unpolarized calculation
MeshCutoff             300. Ry    # Equivalent planewave cutoff for the grid
MaxSCFIterations       150       # Maximum number of SCF iterations per step
DM.MixingWeight       0.3       # New DM amount for next SCF cycle
DM.Tolerance          1.d-4    # Tolerance in maximum difference
                                 # between input and output DM
DM.NumberPulay       5          # Number of SCF steps between pulay mixing


SolutionMethod    diagon
ElectronicTemperature  25 meV

MD.TypeOfRun       CG
MD.NumCGsteps       300
MD.MaxCGDispl       0.05  Ang
MD.MaxForceTol       0.04 eV/Ang

MD.VariableCell       .true.

WriteCoorInitial
WriteCoorStep
WriteForces
WriteKpoints          .true.
WriteEigenvalues       .true.
WriteKbands          .true.
WriteBands             .true.
WriteMullikenPop       1          # Write Mulliken Population Analysis
WriteCoorXmol          .false.
WriteMDCoorXmol       .false.
WriteMDhistory       .false.
WriteCoorXmol          .false.

# Options for saving/reading information

DM.UseSaveDM          .true.    # Use DM Continuation files
MD.UseSaveXV          .true.    # Use stored positions and velocities
MD.UseSaveCG          .true.    # Use stored positions and velocities
SaveRho                            # Write valence pseudocharge at the mesh
SaveDeltaRho                      # Write RHOscf-RHOatm at the mesh
SaveElectrostaticPotential .false. # Write the total elect. pot. at the mesh
SaveTotalPotential    .false.    # Write the total pot. at the mesh
WriteSiestaDim       .false.    # Write minimum dim to siesta.h and stop
WriteDenchar          .true.    # Write information for DENCHAR
WriteWaveFunctions    .true.
UseSavedata          .true.

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