<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Unless I miss something, CIF stands for Crystallographic Information File and is intended for represent crystal structures. The O2 molecule is not a crystal but can be represented,<div class="">within a plane wave code, with the supercell approach, where as fictitious periodic crystal of non-interacting units is set up. See, for example,</div><div class=""><a href="http://qe-forge.org/pipermail/pw_forum/2008-December/085479.html" class="">http://qe-forge.org/pipermail/pw_forum/2008-December/085479.html</a></div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""><div class=""><span class="Apple-tab-span" style="white-space:pre"> </span><br class=""><div><blockquote type="cite" class=""><div class="">On 26 Oct 2016, at 12:27, Winfred Mulwa <<a href="mailto:mulwawinfred@gmail.com" class="">mulwawinfred@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class=""><div class="">Dear all,<br class=""></div>I want to calculate the chemical potential of O2 . Somebody please help me with the cif file of oxygen gas. Thank you so much.<br class=""></div>Kind regards<br class=""><div class=""><div class=""><div class=""><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr" class=""><div class="">Mulwa Winfred.<br class="">D Phil Student, Computational Material Science Group,<br class="">University of the Free State - QwaQwa,<br class=""></div>South Africa.<br class=""></div></div>
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-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
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