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<p>Dear Krishna,</p>
<br>
<div class="moz-cite-prefix">On 07/10/16 08:30, Krishnaiah Kallamadi
wrote:<br>
</div>
<blockquote
cite="mid:CAKfmqB6xdyOX3Z-N-wKovF4CV29QcyfHAsrrvR98EZfrauOBvw@mail.gmail.com"
type="cite">
<div dir="ltr">In a <b>cif</b> file attached below, two different
atoms have same atomic positions with occupancy of 0.5. Due to
this i am not able to generate <b><a moz-do-not-send="true"
href="http://scf.in">scf.in</a></b> file from cif2cell
program. Please help me. <br>
</div>
</blockquote>
<br>
you have to account for a joint 0.5N+0.5C site at this position. I
am not sure if/how such thing is possible at QE input, but AFAIK,
people are dealing with such models.<br>
<br>
HTH,<br>
Andrius<br>
<pre class="moz-signature" cols="72">--
Andrius Merkys
PhD student at Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10223 Vilnius, Lithuania</pre>
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