<p>A guess, you need to use positions in higher precision, e.g. 0.33333333 not 0.3333</p>
<p>You need to provide more information if it is not this, specifically the struct file.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Jul 4, 2012 11:42 PM, "Santu Baidya" <<a href="mailto:santubaidya2009@gmail.com">santubaidya2009@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
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 .<br>
<br>
Santu Baidya<br>
SRF<br>
SNBNCBS<br>
Material Science<br>
Kolkata-700098<br>
<br clear="all">
<br>
-- <br>
<b>"The happiest people do not always have the best of all,</b> <b> they simply appreciate what they find on their way!!!" SANTU<br>
</b><br>
</div>
</blockquote></div>