<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"> <div style="font-size: 12px; font-family: "Lucida Grande",Helvetica,Arial,sans-serif; background-color: rgb(255, 255, 255); padding: 4px;"><font color="#777777"> <a href="https://www.boxbe.com/overview" style="text-decoration: none;" target="_blank"><font color="#5e96ea"><img alt="Boxbe" src="http://www.boxbe.com/images/logo_dark_small.png" style="margin-left:0px;border:none" width="64px"></font></a> <img src="http://www.boxbe.com/stfopen?tc_serial=27072627350&tc_rand=1012971690&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001"> This message is eligible for Automatic Cleanup! (<a href="mailto:andrius.merkys@gmail.com" target="_blank">andrius.merkys@gmail.com</a>)  <a style="text-decoration: none;" href="https://www.boxbe.com/popup?url=https%3A%2F%2Fwww.boxbe.com%2Fcleanup%3Fkey%3DXwuYbtQTWmfZGZsFKbO6InxZfjQtGSxrL%252FwuVJ%252FUXAE%253D%26token%3DJUW0Wts7GmUB4X1qCEMY8jvGAd0zfkPK1lTr9NzQRQI0yaxZFlH1MMfBGJfWwNxAn9vrVh0QLSJUWizBuQx1RH1a7mw3Iol2zUDxjiWVehZ%252Bx2PzIhsM%252FIEhy78t1KraT3iv3nEj9prEPJ0yaqyzmA%253D%253D&tc_serial=27072627350&tc_rand=1012971690&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001" title="Add a new automatic cleanup rule" target="_blank"><font color="#5e96ea">Add cleanup rule</font></a>  | <a style="text-decoration: none;" href="http://blog.boxbe.com/general/boxbe-automatic-cleanup?tc_serial=27072627350&tc_rand=1012971690&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001" title="Get info on automatic cleanup" target="_blank"><font color="#5e96ea">More info</font></a> <br>     </font></div> <br>              <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>     <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>   </div> <br>______________________________<wbr>_________________<br> Pw_forum mailing list<br> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br> <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> </div> <div><font face="Courier New,Courier,monospace" size="2">_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br><a href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></font></div></krishnsustain@gmail.com></div></div></font>