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
