Dear siesta users, I am doing spinpolarized calculations. Dose anyone know if siesta can do optical properties with spinpolarized options? I have done it with the following .fdf file. But I got the following errors: ## 0. 680.1539 ## 2 ## 1.0307 ## 1.0307 ## 0.0032 ## 0.0032 Fsum rule is not fulfilled by more than a 20% The dielectric function will be extended to higher energies by enforcing the Fsum rule This will increase the quality of the quantities calculated via the Kramers-Kroning relation Surprisingly, when I do it without spinpolarized I got the data and result exactly like …../util/optical data. What dose it mean?dose siesta cannot do optical calculation with spinpolarized cases? # ----------------------------------------------------------------------------- # FDF for diamond-like silicon # # ----------------------------------------------------------------------------- SystemName bulk silicon SystemLabel Si NumberOfSpecies 1 NumberOfAtoms 2 %block ChemicalSpeciesLabel 1 14 Si %endblock ChemicalSpeciesLabel LatticeConstant 5.43 Ang %block LatticeVectors 0.000 0.500 0.500 0.500 0.000 0.500 0.500 0.500 0.000 %endblock LatticeVectors kgrid_cutoff 5 Ang MeshCutoff 200.0 Ry MaxSCFIterations 50 DM.MixingWeight 0.3 DM.NumberPulay 3 DM.Tolerance 1.d-4 AtomicCoordinatesFormat ScaledCartesian %block AtomicCoordinatesAndAtomicSpecies 0.000 0.000 0.000 1 # Si 1 0.250 0.250 0.250 1 # Si 2 %endblock AtomicCoordinatesAndAtomicSpecies WriteMullikenPop 1 Save-Rho .true. Write-Coor-XMOL .true. Use-Save-CG .true. Use-Save-XV .true. %block ProjectedDensityOfStates -25.00 25.00 0.200 500 eV %endblock ProjectedDensityOfStates OpticalCalculation .true. Optical.EnergyMinimum 0.0 eV Optical.EnergyMaximum 20.0 eV Optical.Broaden 0.1 Ry %block Optical.Mesh 5 5 5 %endblock Optical.Mesh
