dear Christopher Rowan:
thank you for your advices!
At 2010-09-16 13:03:58，"Christopher Rowan" <[email protected]> wrote:
Spelling mistake.
You used:
Optical.Energymaxmum 20.0 eV
which is interpreted as nothing and so the program used the default value of
10Ry.
Chris
2010/9/15 water20064335<[email protected]>
Dears:
i just want to use the siesta to calculate the dielectric constant of
monolayer graphene.the files *.psf and filename.fdf are needed.
my fdf file is listed as follows:
SystemName Graphene
SystemLabel Graphene
NumberOfAtoms 2
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 6 C # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
LatticeConstant 2.46 Ang ## This is only valid for graphene case
%block LatticeVectors
0.86600 0.500000 0.00000
0.86600 -0.500000 0.00000
0.00000 0.00 20.0000
%endblock LatticeVectors
%block PAO.BasisSizes
C DZP
%endblock PAO.BasisSizes
PAO.EnergyShift 250 meV
PAO.SplitNorm 0.58
MeshCutoff 200.0 Ry
XC.functional LDA
XC.authors CA
%block ProjectedDensityOfStates
-30.00 30.00 0.05 1001 eV
%endblock ProjectedDensityOfStates
%block ExternalElectricField
0.00 0.00 0.00 V/Ang
%endblock ExternalElectricField
%block LocalDensityOfStates
-10.00 5.00 eV
%endblock LocalDensityOfStates
%block WaveFuncKPoints
0.000 0.000 0.000
%endblock WaveFuncKPoints
%block kgrid_Monkhorst_Pack
120 0 0 0.0
0 120 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
MaxSCFIterations 500 # Maximum number of SCF iter
DM.Tolerance 0.0001 # Tolerance in maximum difference
DM.MixingWeight 0.12 # New DM amount for next SCF cycle
DM.NumberPulay 4
DM.KickMixingWeight 0.02
SolutionMethod Diagon # OrderN or Diagon
ElectronicTemperature 300 K
MD.TypeOfRun Verlet # Type of dynamics:
# - CG for optimization
# - Verlet for direct electronic
properties
# - Nose
# - Parrinello-Rahman
# - Nose-Parrinello-Rahman
# - Anneal
MD.NumCGsteps 550 # Number of CG steps for
# coordinate optimization
MD.MaxForceTol 0.01 eV/Ang
# Output options
LongOutput T
MD.UseSaveXV T
MD.UseSaveCG T
DM.UseSaveDM T
SaveTotalCharge T
SaveRho T
SaveDeltaRho T
SaveElectrostaticPotential T
SaveTotalPotential T
SaveIonicCharge T
UseSaveData T
WriteDM T
WriteCoorInitial T
WriteCoorStep T
WriteCoorCerius T
WriteCoorXmol T
WriteForces T
WriteMullikenPop 1
WriteEigenvalues T
WriteBands T
WriteKBands T
WriteDenchar T
WriteWaveFunctions T
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.00000 0.00000 0.00000 1
1.42000 0.00000 0.00000 1
%endblock AtomicCoordinatesAndAtomicSpecies
OpticalCalculation .true.
%block Optical.Mesh
20 20 20
%endblock Optical.Mesh
Optical.OffsetMesh .true.
Optical.PolarizationType polarized
%block Optical.Vector
1.0 0.0 0.0
%endblock Optical.Vector
Optical.Broaden 0.2 eV
Optical.Energymaxmum 20.0 eV
Optical.EnergyMinimum 0.0 eV
#the end
the command is:siesta parallel 4<filename.fdf>filename.out &
after the calculation,i can get the output file :SystemLable.EPSIMG
the problem is i setting the maxmum energy is 20eV,the output file's energy
range is larger than that,i'm very confused about it.
i'm eagering to know why.thanks !!
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