[Wien] Generating Structure of a spacegroup Problem :(

[Laurence Marks]

A guess, you need to use positions in higher precision, e.g. 0.33333333 not
0.3333

You need to provide more information if it is not this, specifically the
struct file.

---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Jul 4, 2012 11:42 PM, "Santu Baidya" <santubaidya2009 at gmail.com> wrote:

>  Dear Wien2k users,   I am trying to generate a structure of a compound
> with space group No. 187 (P-6m2) using WIEN2k_07.3 (Release 13/8/2007). The
> compound has hexagonal primitive unit cell. So the coordinates are in
> hexagonal setting as obtained in the literatures. But after generating the
> structure the inequivalent atoms are split into such a no. of atoms which
> is not according to their wyckoff positions. Even I tried to convert the
> hexagonal coordinates into rhombohedral coordinates and use them to
> generate the structure but again I am getting wrong splitting of atoms. So
> could anyone please tell me what is the problem here. Thanks .
>
> Santu Baidya
> SRF
> SNBNCBS
> Material Science
> Kolkata-700098
>
>
> --
> *"The happiest people do not always have the best of all,* * they simply
> appreciate  what they find on their way!!!" SANTU
> *
>
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