[Wien] optic and APW+lo

[Peter Blaha]

> On Tuesday, September 23, 2003, 8:23:09 AM Torsten Andersen wrote:
> > If  I  remember correct, "optic" only works with the LAPW basis set.
> > The  procedure to get correct results (also in the non-NaN cases) is
> > to  change case.in1c (STOP 1 should be changed to STOP 0, and CONT 1
> > to  CONT  0),  then rerun lapw1 (or lapw1c up and dn) and lapwso (if
> > you use spin-orbit) before running "optic".
>
> Does it true for all systems, even without spin-orbit coupling? If I'd


Optic does work with APW+lo !!! (at least: it SHOULD work).

Optic does NOT work with relativistic p1/2-LOs in calculations including
spinorbit coupling.

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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