Dear Wien2k users, Hello, I am currently working on obtaining transition dipole moment values of wurtzite ZnO along a path using optic.
I have obtained some results but to check whether they are reasonable, I have been trying to obtain the refractive index values using x kram. It seems that if I perform x kram after obtaining the momentum matrix elements along a certain path, (specified by xcrysden.klist for bandstructure calculations) I get incorrect refractive index values. That is I performed something like the following commands. x lapw1 -band x optic x joint x kram and opticplot_lapw to see the refractive index curve. Am I not supposed to do this and perform x optic on a regular k mesh? I also tried the same thing without the bandstructure calculation part, i.e. x kgen x lapw1 x lapw2 -fermi x optic x joint x kram and the results seemed to be more reasonable but still the refractive index values were about 0.2 lower than the known values. Is this within errors of DFT calculation? Or is it too large and I may have done something wrong? Also in the end I need to obtain the momentum matrix elements using the first way, and when I do it should I use a finer k mesh before the band calculation? That is, x kgen x lapw1 -band x optic Right now I am just using a value of 1000 used in init_lapw. Could there be a reasonable value (or minimum value) of k points that should be used? Thank you very much for reading the long post, and any help will be greatly appreciated. Yours Sincerely, Yong Woo Kim
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