Hello SIESters,
I am doing optical calculation for an organic crystal with 136 atoms using
van der Waals (KBM functional, using trunk 433 and 449/450). I previously
optimize the atom positions and later optimize the cell parameters too. The
calculations of PDOS and charges (Bader and Voronoi) run without any
problem/message.
Any help is welcome!
The parameters for the optical calculation in my input are:
OpticalCalculation .true.
Optical.EnergyMinimum 0 eV
Optical.EnergyMaximum 10 eV
Optical.Broaden 0.05 eV
Optical.PolarizationType polycrystal
%block Optical.Mesh
4 4 4
%endblock Optical.Mesh
The last lines in the log file are:
Begin CG move = 0
==============================
outcell: Unit cell vectors (Ang):
9.617793 0.000000 0.000000
-0.000053 7.555616 0.000000
-3.800820 0.000141 15.540658
outcell: Cell vector modules (Ang) : 9.617793 7.555616 15.998696
outcell: Cell angles (23,13,12) (deg): 89.9994 103.7432 90.0004
outcell: Cell volume (Ang**3) : 1129.3140
Folding of H and S is implicitly performed
New_DM. Step: 1
Initializing Density Matrix...
initdm: Initial spin polarization (Qup-Qdown) = 216.000000
New grid distribution: 1
1 1: 50 1: 40 1: 81
InitMesh: MESH = 100 x 80 x 162 = 1296000
InitMesh: (bp) = 50 x 40 x 81 = 162000
InitMesh: Mesh cutoff (required, used) = 300.000 300.326 Ry
ExtMesh (bp) on 0 = 106 x 96 x 137 = 1394112
PhiOnMesh: Number of (b)points on node 0 = 162000
PhiOnMesh: nlist on node 0 = 10696711
[]'s,
@mps
