Thank you for your help. NN now gives the correct distances.<br><br>MX<br><br><div><span class="gmail_quote">On 10/16/07, <b class="gmail_sendername">Michael Fischer</b> <<a href="mailto:dommiguel@gmx.de">dommiguel@gmx.de
</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Hello,<br><br>for rhombohedral structures in WIEN2k, you always need to specify your
<br>lattice parameters in hexagonal setting (which you have done<br>correctly), but your atomic positions in rhombohedral setting. The<br>coordinates imported from the CIF-file are also in hexagonal setting,<br>so you have to apply a transformation.
<br>I suppose you could do this with the tool hex2rhomb integrated in<br>WIEN2k (the UG says so), and there are other crystallography tools that<br>can do this transformation for you.<br>However, it is particularly simple in your case, the atoms lying on a
<br>special position:<br><br>(0 0 x) in hexagonal setting transforms into (x x x) in rhombohedral<br>setting, thus: (0 0 0.234) transforms into (0.234 0.234 0.234)<br><br>This should be sufficient.<br><br>Greetings<br>Michael
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