[Wien] optic and APW+lo

[Torsten Andersen]

So I remembered wrong. Sorry for that, and thank you for correcting me!

Best regards,
Torsten Andersen.

Peter Blaha wrote:
>>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
> --------------------------------------------------------------------------
> 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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-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/