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新虫 (小有名气)

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专业: 化工系统工程

[求助] sieata计算MoS2单层的能带设置参数问题已有1人参与

我在用sieata计算MoS2单层的能带时 .fdf文件设置如下，
NumberOfSpecies       2
NumberOfAtoms       27
%block ChemicalSpeciesLabel
1 42  Mo
2 16  S
%endblock ChemicalSpeciesLabel

# Basis

PAO.EnergyShift    0.005 Ry
PAO.BasisSize       DZP
#%block PAO.Basis
#V 3
#n = 3 1 1
#0.0
#1.0
#n = 4 0 2 P 1
#0.0 0.0
#1.0 1.0
#n = 3 2 2
#0. 0.
#1.0 1.0
#%endblock PAO.Basis

LatticeConstant    1.0 Ang

#%block LatticeVectors
#    9.000000000000000    15.588457270000000    0.000000000000000
#    9.000000000000000    -15.588457270000000    0.000000000000000
#    0.000000000000000       0.000000000000000    18.000000000000000
#%endblock LatticeVectors

%block LatticeParameters
12.2950 9.4812 9.4812  120.0000 90.0000 90.0000
%endblock LatticeParameters

%block kgrid_Monkhorst_Pack
1 0 0    0.0
0 60 0    0.0
0 0 60    0.0
%endblock kgrid_Monkhorst_Pack

BandLinesScale  ReciprocalLatticeVectors  #pi/a
%block BandLines
1    0.0       0.0    0.0 \Gamma
100 0.0       0.5    0.0    F
100 0.0       0.333    0.333 M
100 0.0       0.0    0.0 \Gamma
%endblock BandLines

%block ProjectedDensityOfStates
-7.00 -3.00 0.01 500  eV
%endblock ProjectedDensityOfStates

#OpticalCalculation .true.
#Optical.EnergyMinimum    0.0 eVBandLinesScale  ReciprocalLatticeVectors  #pi/a
#%block BandLines
#1  0.0  0.0  0.0 \Gamma
#100 0.0  0.0  0.5  K
#%endblock BandLines
#Optical.EnergyMaximum    30.0 eV
#Optical.Broaden       0.5 eV
#Optical.Scissor 0.5 eV
#Optical.NumberOfBands 26
#%block Optical.Mesh
# 1 1 15
#%endblock Optical.Mesh

#KgridCutoff       2.524 Ang

xc.functional       GGA          # Exchange-correlation functional
xc.authors          PBE          # Exchange-correlation version

#SpinPolarized       true       # Logical parameters are: yes or no

MeshCutoff          150. Ry       # Mesh cutoff. real space mesh

# SCF options
MaxSCFIterations    1000          # Maximum number of SCF iter
DM.MixingWeight    0.01       # New DM amount for next SCF cycle
DM.Tolerance       1.d-4       # Tolerance in maximum difference
                                 # between input and output DM
DM.UseSaveDM       .true.       # to use continuation files
DM.NumberPulay       6

#WriteDenchar .true.
#WriteWaveFunctions .true.
WriteCoorXmol    .true.
#SaveRho          .true.
#SaveDeltaRho    .true.
#SaveTotalCharge .true.

SolutionMethod       diagon       # OrderN or Diagon
ElectronicTemperature  300 K    # Temp. for Fermi smearing

# MD options

MD.TypeOfRun          cg          # Type of dynamics:
MD.NumCGsteps       0          # Number of CG steps for
                                 # coordinate optimization
MD.MaxCGDispl       0.2 Ang    # Maximum atomic displacement
                                 # in one CG step (Bohr)
MD.MaxForceTol       0.01 eV/Ang  # Tolerance in the maximum
                                 # atomic force (Ry/Bohr)
MD.UseSaveCG .true.
MD.UseSaveXV .true.
#MD.VariableCell    .true.

MD.MaxStressTol    0.1 GPa
# Atomic coordinates
AtomicCoordinatesFormat Ang #Fractional
%block AtomicCoordinatesAndAtomicSpecies
6.147500000 -0.000000000 1.824967983  1
6.147500000 -1.580373822 4.561598860  1
6.147500000 -3.160131366 7.298476067  1
6.147500000 3.160131366 1.824557435  1
6.147500000 1.580279010 4.561598860  1
6.147500000 -0.000047406 7.298804505  1
6.147500000 6.320973822 1.824557435  1
6.147500000 4.740552594 4.561927299  1
6.147500000 3.160131366 7.298476067  1
4.533166500 1.579378296 0.911909224  2
4.532674700 0.000047406 3.648047444  2
4.532674700 -1.581227130 6.386895281  2
4.534273050 4.740600000 0.912730320  2
4.534150100 3.160747644 3.649114869  2
4.532674700 1.581321942 6.386895281  2
4.533043550 7.901726892 0.911909224  2
4.534273050 6.320452356 3.649114869  2
4.533166500 4.740552594 6.387223720  2
7.761833500 1.579378296 0.911909224  2
7.762325300 0.000047406 3.648047444  2
7.762325300 -1.581227130 6.386895281  2
7.760726950 4.740600000 0.912730320  2
7.760849900 3.160747644 3.649114869  2
7.762325300 1.581321942 6.386895281  2
7.761956450 7.901726892 0.911909224  2
7.760726950 6.320452356 3.649114869  2
7.761833500 4.740552594 6.387223720  2
%endblock AtomicCoordinatesAndAtomicSpecies
作出band图如下图一，而文献中的是图二那样的，是的文件需要怎么改？先谢谢了！

图二