Dear Prof. Blaha
I have calculated the optical properties of TiSe2 by MBJ potential with 6000,
50000 and 90000 kpoints which generated after scf by x kgen as discussed in the
UG.
As discussed in the paper of Prof. Claudia Draxl (computer physics comm. 175,
1-14 (2006)) the sum rule 1 and 2 show 'an effective number of electrons
contributing to the absoption process as a function of energy'.
but my calculations lead to :
6000 kpoints:
sum rule 1: Int(sigma)dw 19.14
sum rule 2: Int(eloss.w)dw 18.93
sum rule 3: Int(eloss/w)dw 1.51
50000 kpoints
sum rule 1: Int(sigma)dw 19.08
sum rule 2: Int(eloss.w)dw 18.94
sum rule 3: Int(eloss/w)dw 1.52
90000 kpoints
sum rule 1: Int(sigma)dw 10.125
sum rule 2: Int(eloss.w)dw 10.035
sum rule 3: Int(eloss/w)dw 1.51
the results show that in 90000 kpoints the value of 'sum rule 2' significantly
decreases . in the UG it has mensioned that for the optic we need dense kpoints
but how many? how can I check it for optic?
Best Regards
Ali
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