<div dir="ltr">As per my knowledge,<div>espresso can't deal with above cif file. Please help me and correct if I am wrong.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Oct 7, 2016 at 11:33 AM, Andrius Merkys <span dir="ltr"><<a href="mailto:andrius.merkys@gmail.com" target="_blank">andrius.merkys@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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  <div bgcolor="#FFFFFF" text="#000000">
    <p>Dear Krishna,</p>
    <br>
    <div class="m_5768092925260626570moz-cite-prefix">On 07/10/16 08:30, Krishnaiah Kallamadi
      wrote:<br>
    </div>
    <blockquote 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 href="http://scf.in" target="_blank">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="m_5768092925260626570moz-signature" cols="72">-- 
Andrius Merkys
PhD student at Vilnius University Institute of Biotechnology, SaulÄ—tekio al. 7
LT-10223 Vilnius, Lithuania</pre>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Thanks and Regards,<div><br></div><div>K.Krishna</div><div>JRF, AcSIR-RE</div><div>CSIR-SERC</div></div></div>
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