<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Dear Farshad,<div><br></div><div>There is no way but using a supercell with 100 of these sites populated with 81 Li atoms and 19 Fe atoms. Otherwise, you have to use an approximate model of the real structure.<br><div><br></div><div>HTH</div><div>Pascal</div><div><br><div><div>Le 1 juin 2015 à 15:48, Farshad Nejadsattari <<a href="mailto:fneja083@uottawa.ca">fneja083@uottawa.ca</a>> a écrit :</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr">Dear Wien2k community,<div><br></div><div> I am working on an Iron Selenide superconductor with a formula (Li0.8Fe0.2)OHFeSe. The 5 Wyckoff positions are given below:</div><div><br></div><div><span><image.png></span><br></div><div><br></div><div>My question is how can one include the Li/Fe1 contribution in the master case.struct file as the 3rd position is partially occupied by Lithium (81 percent) and partially by Iron (19 percent).</div><div><br></div><div>your assistance is truly appreciated. </div></div>
_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br></blockquote></div><br><div>
--<br><div style="color: rgb(0, 0, 0); font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="color: rgb(34, 187, 234); font-size: 14px; font-family: verdana; font-weight: 700;">Pascal Boulet</span> <span style="color: rgb(34, 187, 234); font-size: 11px; font-family: verdana;"><em>- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE</em></span></div><div style="color: rgb(0, 0, 0); font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="font-size: 11px; font-family: verdana;">Aix-Marseille Université - </span><span style="font-size: 11px; font-family: verdana;">ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille</span></div><div style="color: rgb(0, 0, 0); font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div style="color: rgb(0, 0, 0); font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="font-size: 12px; font-family: verdana;">Site : <a href="http://allos.up.univ-mrs.fr/pascal" title="http://allos.up.univ-mrs.fr/pascal" style="line-height: 20px; color: rgb(34, 187, 234); text-decoration: none;">http://allos.up.univ-mrs.fr/pascal</a> - Email : <a href="mailto:pascal.boulet@univ-amu.fr" style="line-height: 20px; color: rgb(34, 187, 234); text-decoration: none;">pascal.boulet@univ-amu.fr</a></span></div><div style="color: rgb(0, 0, 0); font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span style="line-height: 25px; color: rgb(0, 113, 185); font-size: 11px; font-family: verdana;"><em>Afin de respecter l'environnement, merci de n'imprimer cet email que si nécessaire.</em></span></div>
</div>
<br></div></div></body></html>