I am doing optical calculation for an quasi 2D perovskite with 188 atoms using SIESTA. I previously optimize the atom positions and later optimize the cell parameters too. The calculations of PDOS run without any problem/message.
why optical calculations stops without any error messages?(Although I changed the optical mesh in 3 3 3/20 20 20/10 10 10/6 6 2/ 6 6 6 modes) The parameters for the optical calculation in my input are: # Calculation of dielectric function
OpticalCalculation .true.
Optical.Broaden 0.1 eV
%block Optical.Mesh
3 3 3
%endblock Optical.Mesh
Optical.OffsetMesh .true.
#Optical.NumberOfBands All bands.
Optical.PolarizationType polarized
%block Optical.Vector
1.000 0.000 0.500
%endblock Optical.Vector
Optical.EnergyMaximum 10 Ry
Optical.EnergyMinimum 0 Ry
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