<font face="Default Sans Serif,Verdana,Arial,Helvetica,sans-serif" size="2"> <span>hi<br><br>you could try CIF2CELL, freely available (look for it in the web)<br>this software produces input for ESPRESSO (and other ab-initio codes) starting from CIF files<br>I like it a lot: easy to use and very helpful<br><br>regards<br><br>Manuel<br></span><br><font color="#990099">-----pw_forum-bounces@pwscf.org wrote: -----</font><div class="iNotesHistory" style="padding-left:5px;"><div style="padding-right:0px;padding-left:5px;border-left:solid black 2px;">To: PWSCF Forum <pw_forum@pwscf.org><br>From: Krishnaiah Kallamadi <krishnsustain@gmail.com><br>Sent by: pw_forum-bounces@pwscf.org<br>Date: 10/07/2016 01:53PM<br>Subject: Re: [Pw_forum] Help in cif file atomic positions<br><br><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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<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>
<div><font face="Courier New,Courier,monospace" size="2">-- <br>Andrius Merkys<br>PhD student at Vilnius University Institute of Biotechnology, SaulÄ—tekio al. 7<br>LT-10223 Vilnius, Lithuania</font></div>
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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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