[Wien] precision problem

[Torsten Andersen]

Dear stargmoon,

I am not sure what your problem is, but I would say that if symmetry and 
  sgroup does not complain and sgroup does not reduce the unit cell, it 
is safe to ignore this error. I have sometimes gotten it when I 
calculate thin films, and nn wants two atoms to be equal although they 
by symmetry are not.

Best regards,
Torsten Andersen.

stargmoon wrote:
> Dear wien2k user,
>  
> I met a problem in doing 'x nn'. My input structure is the structure 
> with space group P-3m1, and one type of atoms occupy the "6i" 
> positions.I think I can be sure that my input structure is correct, 
> because the space group analysis with wien2k and other software all 
> indicate the right space group. However, after the 'x nn' finished, I 
> always got the error information, that is, the Mult not equal and ityp 
> not equal. I checked the number and the distance of the nearest 
> neighbors printed out in the file case.outputnn, but I can't find out 
> any difference between those atoms which was declared to be not equal by 
> 'x nn'. Have you ever met the same problem, and can I ignore those error 
> (because the space group is the same as expected)?
>  
> Thanks for your reply!
>  
> Best,
>  
> stargmoon
> 
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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/