[Wien] about optical properties calculation

[Peter Blaha]

>  hello, I have not got the reasonable results of the
>  optical properties calculation. the following is the
>  related files, who can help me:

> > tio2. inso
> >
> > WFFIL
> >  4  1  1                      llmax,ipr,kpot
> >  -10.0000   1.50000           emin,emax (output energy
> > window)
> >    0.  0.  1.                 direction of
> > magnetization (lattice vectors)
> >  1                           number of atoms for which
> > RLO is added
> >  1   -2.58      0.01       atom number,e-lo,de
> > (case.in1), repeat NX times
> >  1 2                    number of atoms for which SO
> > is switch off; atoms

optic does not support a RLO as basis. You MUST select    0   RLOs !!!
In addition, optic with SO requires a "spin-polarized" calculation. If you
don't have it, you can mimic it following the recipie given in the UG
(optics section, please look into a recent version).

> >
> >
> >
> > tio2.inop
> >
> > 250 1        number of k-points, first k-point
> > -5.0 2.2      Emin, Emax for matrix elements
> > 2             number of choices (columns in *outmat) -
> > 0: MME into case.mme
> > 4             Re xy
> > 3             Re zz

Are you sure you are interested in the (small or even zero, depending on
symmetry due to SO) xy component,
but not in the large xx component ??


                                      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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