[Wien] about the optical properties calculation

[Peter Blaha]

> I am struggling for the calculation of optical properties. although I did
> as what pro. Blaha told me to set ROL at zero, the final result was still
> ridicuous. I am sorry to use you some seconds to check the following files
> I applied to see whether they are reasonable. there are totally five file:
> .tio2.struct/initso/injoint/inop/inkarm.

Let's be systematic:

Have you tried optics WITHOUT SO ? If not, forget about SO and do this
first.

What part is not working properly?

Some of the input files of optics require adaption to the specific case.
Number of k-points, number of bands!!! (can be found at the end of
case.output2),....
TiO2 is an insulator, so no Drude term,.....

Regards


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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