dear siesta
hi
i want receive optical calculation of cnt(3,3) by siesta 2.0.2, i do this work
but don't know which value of broaden is suitable because i receive f-sum rule
error, in my band structure energy rang is: -23 to 19 , should i put this value
for optical max.energy: (E.max - E.min + 2*broaden ) i.e 42 + 2*broaden ? my
fdf is:
SystemLabel cnt
NumberOfAtoms 12
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel
PAO.Basis <basis.fdf
%block kgrid_Monkhorst_Pack
1 0 0 0.0
0 1 0 0.0
0 0 20 0.5
%endblock kgrid_Monkhorst_Pack
MeshCutoff 280 Ry
LatticeConstant 2.457726 Ang
%block LatticeVectors
10.000 0.000 0.0000
0.0000 10.00 0.0000
0.0000 0.000 1.0000
%endblock LatticeVectors
AtomicCoordinatesFormat NotScaledCartesianAng
%block AtomicCoordinatesAndAtomicSpecies
2.064591 0.000000 -1.232141 1
1.575573 1.334205 -1.232141 1
1.032295 1.787988 0.000000 1
-0.367669 2.031589 0.000000 1
-1.032295 1.787988 -1.232141 1
-1.943242 0.697384 -1.232141 1
-2.064591 0.000000 0.000000 1
-1.575573 -1.334205 0.000000 1
-1.032295 -1.787988 -1.232141 1
0.367669 -2.031589 -1.232141 1
1.032295 -1.787988 0.000000 1
1.943242 -0.697384 0.000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
SpinPolarized .false.
xc.functional GGA
xc.authors PBE
SolutionMethod diagon
MaxSCFIterations 200
DM.MixingWeight 0.20
DM.Tolerance 1.d-5
DM.NumberPulay 4
ElectronicTemperature 300 K
DM.UseSaveDM .true.
UseSaveData .true.
WriteMullikenPop 1
WriteBands .true.
BandLinesScale ReciprocalLatticeVectors
%block BandLines
1 0.0 0.0 0.0 \Gamma
30 0.0 0.0 0.5 X
%endblock BandLines
WriteForces T
PAO.Basis size DZP
MD.MaxForceTol 0.001 eV/Ang
MD.UseStructFile F
SaveRho .true.
SaveDeltaRho .true.
SaveElectrostaticPotential .true.
SaveTotalPotential .true.
WriteCoorXmol T
OpticalCalculation .true.
Optical.EnergyMinimum 0 eV
Optical.EnergyMaximum 100 eV
Optical.Broaden 0.02 eV
Optical.Scissor 0 eV
Optical.Number of Bands All bands
%block Optical.Mesh
1 1 60
%endblock Optical.Mesh
Optical.OffsetMesh .true.
Optical.Polarization Type Polarized
%block Optical.Vector
0.0 0.0 1.0
%endblock Optical.Vector
