Hello,<br><br>with xcrysden you can also save the supercell as .xsf structure (File > Save XSF structure).<br>Within the saved file you can find the positions of all atoms (I found them below the line<br>'BRILLOUIN-ZONE-CONVCELL_END'). The first column includes the number of the element<br>
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and, therefore, needs some modification before you can use it in QE. But much easier than <br>what you did up to now, isn't it?!<br><br>Ciao<br>Lars</div><br><br><div class="gmail_quote">2011/5/6 pari shok <span dir="ltr"><<a href="mailto:parishok@gmail.com">parishok@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Hello,<br>I am using QE (obviously) and xcrysden.<br>I am making the supercells just by:<br><ul><li>making the unit cell</li>
<li>using xcrysden to modify the small cell by doubling it in different directions</li><li>finding the atom positions one by one <br>
</li><li>making supecell by entering those atomic positions into a new lattice to give exactly the thing that I made with xcrysden.</li></ul>I was wondering whether there is a simple way to double the unit cell in different directions.<br>
Thank you<br>P Shok<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Lars Matthes<br>Institut für Festkörpertheorie und -optik<br>Friedrich-Schiller-Universität Jena<br>Max-Wien-Platz 1<br>07743 Jena<br>Germany<br><br>Phone: +49.3641.947163<br>
Mail: <a href="mailto:Lars.Matthes@uni-jena.de" target="_blank">Lars.Matthes@uni-jena.de</a><br><br style="color:rgb(0, 0, 0)"><font style="font-family:arial,helvetica,sans-serif" size="2"><span></span></font><font style="color:rgb(0, 0, 0);font-family:arial,helvetica,sans-serif" color="#888888" size="2">Università degli Studi di Roma Tor Vergata<br>
</font><font style="font-family:arial,helvetica,sans-serif" size="2"><span>Dipartimento di Fisica </span></font><br><font style="font-family:arial,helvetica,sans-serif" size="2">Teorie di Fisica della materia<br></font><font style="color:rgb(0, 0, 0);font-family:arial,helvetica,sans-serif" color="#888888"><font size="2">
via della Ricerca Scientifica 1<br></font><font size="2">
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