[Wien] NAN in outmat

[Torsten Andersen]

Dear Emeka,

as was suggested by J. Y. Rhee, it might be the local orbitals from 
APW+lo that are causing the problem. If I remember correct, "optic" only 
works with the LAPW basis set (somebody correct me if I am wrong, plz). 
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".

Best regards,
Torsten Andersen.

Chukwuemeka Okoye wrote:
> Dear Torsten,
>  
> I am using Intel P IV.
>  
> I have tried your suggestion to recompile optic with option  -O0 but had 
> errors in the compilation.
>  
> the surprising thing is that calculation the optical propertiies gives 
> results for some other compounds with the same structure but stops at x 
> joint for others. A check in the *.outmat of such systems show  "NAN" 
> all through.
>  
> Regards,
>  
> Emeka
> 
> 
> Chukwuemeka M. I. Okoye,
> 
> Department of Physics and Astronomy,
> 
> University of Nigeria,Nsukka,
> 
> Enugu State,NIGERIA
> 
> 234-042-771611
> 
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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/