<div dir="ltr">I used <b>CIF2CELL</b>, But it is saying because compound is alloy, It can't generate correct <b><a href="http://scf.in">scf.in</a></b> file for espresso</div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Oct 7, 2016 at 5:28 PM, Manuel Pérez Jigato <span dir="ltr"><<a href="mailto:manuel.perez@list.lu" target="_blank">manuel.perez@list.lu</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;color:#777;font-family:'Lucida Grande',Helvetica,Arial,sans-serif;background-color:#fff;padding:4px">
<a href="https://www.boxbe.com/overview" style="text-decoration:none;color:#5e96ea" target="_blank"><img alt="Boxbe" src="http://www.boxbe.com/images/logo_dark_small.png" width="64px" style="margin-left:0px;border:none"></a>
<img src="http://www.boxbe.com/stfopen?tc_serial=27077121623&tc_rand=768335961&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001">
This message is eligible for Automatic Cleanup! (<a href="mailto:manuel.perez@list.lu" target="_blank">manuel.perez@list.lu</a>)
<a style="text-decoration:none;color:#5e96ea" href="https://www.boxbe.com/popup?url=https%3A%2F%2Fwww.boxbe.com%2Fcleanup%3Fkey%3D5mIWJiXqfAVDJSbTzloNaXO2oDMenQuTb1P0FwOGFrM%253D%26token%3D5vIEbEdNtWRIEghXrNsqXOhh82elgPNfT4QhT0HZVZDEKUKSUoPCBuC94rFtPd0dkOBUXggcKneU%252FuZf%252Ba%252B%252FiHBEg5XT3RJtH%252BlqvJwNxjw0LsVlI9uqkiMUlvkHYR%252BOG5hzTfG%252FDMQ%253D&tc_serial=27077121623&tc_rand=768335961&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001" title="Add a new automatic cleanup rule" target="_blank">Add cleanup rule</a>
| <a style="text-decoration:none;color:#5e96ea" href="http://blog.boxbe.com/general/boxbe-automatic-cleanup?tc_serial=27077121623&tc_rand=768335961&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001" title="Get info on automatic cleanup" target="_blank">More info</a>
<br>
</div>
<br><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">-----<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.<wbr>org</a> wrote: -----</font><div class="m_-8394078096146641598iNotesHistory" style="padding-left:5px"><div style="padding-right:0px;padding-left:5px;border-left:solid black 2px">To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>From: Krishnaiah Kallamadi <u></u><br>Sent by: <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a><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_-8394078096146641598m_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" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br>
<br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="m_-8394078096146641598gmail_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">______________________________<wbr>_________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a></font></div><u></u></div></div></font>
<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>