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漂浮的萸

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专业: 凝聚态物性 II ：电子结构

[求助] 用siesta算graphene能带带隙很大求帮助

如题，附上我的fdf文件，请高手帮忙
############################
#Genaral system descriptors#
############################
SystemName       graphene
SystemLabel       graphene
NumberOfAtoms       8
NumberOfSpecies       1

%block ChemicalSpeciesLabel
  1 6  C
%endblock ChemicalSpeciesLabel
%block PhononLabels
1  A  C                                              # Species index, index by Phonon, species label
%endblock PhononLabels
NetCharge                      0.0

##################
#Basis definition#
##################
User.Basis                   F                      # Default value
User.Basis.NetCDF             F                      # Default value
PAO.BasisType                split                # Default value
PAO.BasisSize                STANDARD             # Default value
%block PAO.BasisSizes                # Define Basis set
  C    STANDARD
%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
##################################
#Lattice, coordinates, k-sampling#
##################################
LatticeConstant                1.000 Ang
%block LatticeVectors
10.000 0.000 0.000
0.000 4.920 0.000
0.000 2.460 -4.261
%endblock LatticeVectors

#%block LatticeParameters
#7.38 7.38 10 60.0  90.0  90.0
#%endblock LatticeParameters

AtomicCoordinatesFormat       NotScaledCartesianAng
AtomCoorFormatOut             NotScaledCartesianAng

%block AtomicCoordinatesOrigin
0.000  0.000  0.000
%endblock AtomicCoordinatesOrigin

%block AtomicCoordinatesAndAtomicSpecies
2.11619463 2.54291272 5.68258808 1    1  C
2.11621014 1.30576426 6.39730546 1    2  C
2.11608828 3.77981323 3.53897586 1    3  C
2.11610683 2.54266379 4.25366954 1    4  C
2.11617370 5.01772268 5.68322953 1    5  C
2.11618808 3.78057492 6.39794656 1    6  C
2.11606683 6.25462308 3.53961754 1    7  C
2.11608541 5.01747372 4.25431063 1    8  C
%endblock AtomicCoordinatesAndAtomicSpecies

%block SuperCell
1  0  0
0  1  0
0  0  1
%endblock SuperCell

FixAuxiliaryCell             F                      # Default value

#%block GeometryConstraints
#cellangle alpha beta gamma
#%endblock GeometryConstraints

kgrid_cutoff                   10.00 Ang             # Default value

%block kgrid_Monkhorst_pack
1 0 0 0.0
0 15 0 0.0
0 0 15 0.0
%endblock kgrid_Monkhorst_pack

%block BandLines
  1  0.000 0.000 0.000  \Gamma
60  0.000 0.3334 -0.3334  A
60  0.000 0.000 -0.5  H
60  0.000 0.000 0.000  \Gamma
%endblock BandLines

%block LocalDensityOfStates
-3.50 3.00 eV
%endblock LocalDensityOfStates

%block ProjectedDensityOfStates
-20.00 10.00 0.200 500 eV
%endblock ProjectedDensityOfStates

################
#DFT, Grid, SCF#
################
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                   100.0 Ry             # Default value
MaxSCFIterations             100                   # Default value
DM.MixingWeight                0.05                   # Default value
DM.NumberPulay                3                      # Default value
DM.PulayOnFile                F                      # Default value
DM.NumberKick                4                      # Default value
DM.KickMixingWeight          0.20                   # Default value
DM.MixSCF1                   T                      # Default value
DM.Tolerance                   0.0001                # Default value
DM.InitSpinAF                F

%block GridCellSampling
0.5 0.5 0.5
%endblock GridCellSampling

%block EggboxRemove
%endblock EggboxRemove

EggboxScale                   1 eV
#####################
#Eigenvalue problems#
#####################
SolutionMethod                Diagon
DivideAndConquer             F                      # Default value
OccupationFunction             MP
OccupationMPOrder             2
ElectronicTemperature          300.0 K                # Default value
ON.functional                kim                   # Default value
ON.MaxNumIter                1000                   # Default value
ON.etol                      0.00000001             # Default value
ON.eta                         0.00 eV                # Default value
ON.RcLWF                      9.50 Bohr             # Default value
ON.ChemicalPotential          F                      # Default value
ON.ChemicalPotentialUse       F                      # Default value
ON.ChemicalPotentialRc       9.50 Bohr             # Default value
ON.ChemicalPotentialTemperature 0.050 Ry             # Default value
ON.ChemicalPotentialOrder    100                   # Default value

MD.TypeOfRun                   CG                   # Default value
MD.VariableCell                f                      # Default value
MD.NumCGsteps                0
MD.MaxCGDispl                0.2 Bohr             # Default value
MD.PreconditionVariableCell    5.0 Ang
MD.MaxForceTol                0.02 eV/Ang          # Default value
MD.MaxStressTol                1.0  GPa             # Default value
MD.InitialTimeStep             1                      # Default value
MD.FinalTimeStep             102                   # Default value
MD.LengthTimeStep             1.0 fs                # Default value
MD.Quench                      T                      # Default value
MD.InitialTemperature          500.0 K                # Default value
MD.TargetTemperature          0.0 K                # Default value
MD.TargetPressure             0.0 GPa                # Default value
%block MD.TargetStress
0.0 0.0 0.0 0.0 0.0 0.0
%endblock MD.TargetStress
MD.NoseMass                   100.00 Ry*fs**2       # Default value
MD.ParrinelloRahmanMass       100.00 Ry*fs**2       # Default value
MD.AnnealOption                Temperature
MD.TauRelax                   100.0 fs
MD.BulkModulus                100.0 Ry/Bohr**3       # Default value
MD.FCDispl                   0.04 Bohr             # Default value
MD.FCfirst                   1                      # Default value
MD.FClast                      96

##################
#Parallel options#
##################
BlockSize                      8
DiagMemory                   2.00                   # Default value
DiagScale                      1.25
TryMemoryIncrease             T                      # Default value
ParallelOverK                T

####################
#Efficiency options#
####################
DirectPhi                      F                      # Default value
SaveMemory                   T

################
#Output options#
################
LongOutput                   F                      # Default value
WriteCoorStep                T                      # Default value
WriteCoorInitial             T                      # Default value
WriteKpoints                   T
WriteForces                   T                      # Default value
WriteDM                      T                      # Default value
WriteBands                   F
WriteKbands                   F
WriteWaveFunctions             F                      # Default value
WriteMullikenPop             0                      # Default value
WriteCoorXmol                T                      # Default value
WriteCoorCerius                F                      # Default value
WriteMDhistory                F                      # Default value
WriteMDXmol                   T                      # Default value
WarningMinimumAtomicDistance 1.0 Bohr             # Default value
AllocReportLevel 0      # Default value
SignatureRecords             F                      # Default value

####################
#Saving and reading#
####################
UseSaveData                   T
DM.UseSaveDM                   T
ON.UseSaveLWF                T
MD.UseSaveXV                   T
MD.UseSaveCG                   T
SaveHS                         F                      # Default value
SaveRho                      T                      # Default value
SaveDeltaRho                   T                      # Default value
SaveElectrostaticPotential    T                      # Default value
SaveTotalPotential             T                      # Default value
SaveIonicCharge                F                      # Default value
SaveTotalCharge                T                      # Default value
#%block LocalDensityOfStates
# -3.50 0.00  eV
#%endblock LocalDensityOfStates
#%block ProjectedDensityOfStates
# -10.0 5.00  0.2 500  eV
#%endblock ProjectedDensityOfStates
WriteDenchar                   F                      # Default value
ReInitialiseDM                F                      # Default value

如图，做出的能带

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1楼 2011-11-02 15:37:19

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

hw45888792

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专业: 理论和计算化学

【答案】应助回帖

★ ★ ★
franch(金币+3): 谢谢回帖交流 2011-11-07 16:36:19
漂浮的萸(金币+5): 其实我的意思是想让你帮忙看看我设置的是哪里有问题，我找不出问题 2011-11-07 20:48:30

结构

0.00000000 0.00000000 2.00000000 1    1  C
2.45951223 1.41999996 2.00000000 1    2  C

晶格
outcell: Unit cell vectors (Ang):
      2.459500 0.000000 0.000000
      1.229750 2.129989 0.000000
      0.000000 0.000000 20.000000

outcell: Cell vector modules (Ang) : 2.459500 2.459500 20.000000
outcell: Cell angles (23,13,12) (deg):    90.0000    90.0000    60.0000
outcell: Cell volume (Ang**3)       : 104.7742

K点

BandLinesScale  ReciprocalLatticeVectors
%block BandLines
1    0.000       0.000       0.000  \Gamma
840 0.500       0.500       0.000    M
300 0.666666666667 0.333333333333 0.000    K
900 0.000       0.000       0.000  \Gamma
%endblock BandLines

已测试，能隙在K点为0

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宠辱不惊，看庭前花开花落；去留无意，望天空云卷云舒。

2楼2011-11-07 14:41:28

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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