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专业: 凝聚态物性 II ：电子结构

[求助] siesta画出graphene的DOS图有带隙怎么回事

新学siesta,画出graphene的态密度图总是有带隙，与能带图对应不上，希望大家帮忙看看，下面是我的输入文件

SystemName                   graphene
SystemLabel                   graphene
NumberOfAtoms                2
NumberOfSpecies                1

%block ChemicalSpeciesLabel
1  6  C
%endblock ChemicalSpeciesLabel

NetCharge                      0.0

User.Basis                   F                      # Default value
User.Basis.NetCDF             F                      # Default value
PAO.BasisType                split                # Default value
PAO.BasisSize                STANDARD             # Default value

%block PAO.BasisSizes
%endblock PAO.BasisSizes

PAO.EnergyShift                0.02 Ry                # Default value
PAO.SplitNorm                0.15                   # Default value


%block PS.KBprojectors
%endblock PS.KBprojectors

%block PAO.Basis
%endblock PAO.Basis

LatticeConstant                1.0000 Ang

%block LatticeVectors
2.459500 0.000000 0.000000
1.229750 2.129989 0.000000
0.000000 0.000000 10.00000
%endblock LatticeVectors

AtomicCoordinatesFormat       NotScaledCartesianAng
AtomCoorFormatOut             NotScaledCartesianAng

%block AtomicCoordinatesOrigin
0.000  0.000  0.000
%endblock AtomicCoordinatesOrigin

%block AtomicCoordinatesAndAtomicSpecies
0             0             0    1
2.4600       1.420          0    1
%endblock AtomicCoordinatesAndAtomicSpecies

kgrid_cutoff                   0.00 Ang             # Default value

%block kgrid_Monkhorst_pack
8 0    0 0.0
0 8    0 0.0
0 0    1 0.0
%endblock kgrid_Monkhorst_pack



BandLinesScale                ReciprocalLatticeVectors

%block BandLines
  1  0.000 0.000 0.000  \Gamma
20  0.6666667 0.3333333  0.000  K
20  0.5 0.5 0  M
20  0 0    0 \Gamma
%endblock BandLines

Harris_Functional             F                      # Default value
XC.Functional                GGA
XC.authors                   PBE
SpinPolarized                F                      # Default value
NonCollinearSpin             F
FixSpin                      F                      # Default value
TotalSpin                      0.0
SingleExcitation             F                      # Default value
MeshCutoff                   200.0 Ry             # Default value
MaxSCFIterations             47                   # Default value
DM.MixingWeight                0.03                   # Default value
#DM.NumberPulay                2                      # Default value
DM.NumberBroyden       4       ###### Broyden mixing
DM.PulayOnFile                F                      # Default value
#DM.NumberKick                5                      # Default value
#DM.KickMixingWeight          0.10                # Default value
DM.MixSCF1                   T                      # Default value
DM.Tolerance                   0.00005                # Default value
DM.InitSpinAF                F

%block DM.InitSpin
%endblock DM.InitSpin

MullikenInSCF                F                      # Default value
NeglNonOverlapInt             F             # Default value USE WITH CARE

%block GridCellSampling
0.5 0.5 0.5
%endblock GridCellSampling

%block EggboxRemove
%endblock EggboxRemove

EggboxScale                   1 eV

%block GridCellSampling
0.5 0.5 0.5
%endblock GridCellSampling

EggboxScale                   1 eV

MD.TypeOfRun                   CG                   # Default value
md.VariableCell                F                      # Default value
MD.NumCGsteps                0
MD.MaxCGDispl                0.4 Bohr             # Default value
MD.PreconditionVariableCell    5.0 Ang
MD.MaxForceTol                0.02 eV/Ang          # Default value

BlockSize                      24
ProcessorY                   1
DiagMemory                   2.00                   # Default value
DiagScale                      1.25
TryMemoryIncrease             T                      # Default value
ParallelOverK                T

#%block LocalDensityOfStates
# -13.31612 3.23612  eV
#%endblock LocalDensityOfStates
%block ProjectedDensityOfStates
-10.0 1.0  0.1  200  eV
%endblock ProjectedDensityOfStates
WriteDenchar                   F                      # Default value
ReInitialiseDM                F                      # Default value

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