Hello, with xcrysden you can also save the supercell as .xsf structure (File > Save XSF structure). Within the saved file you can find the positions of all atoms (I found them below the line 'BRILLOUIN-ZONE-CONVCELL_END'). The first column includes the number of the element and, therefore, needs some modification before you can use it in QE. But much easier than what you did up to now, isn't it?!
Ciao Lars 2011/5/6 pari shok <parishok at gmail.com> > Hello, > I am using QE (obviously) and xcrysden. > I am making the supercells just by: > > - making the unit cell > - using xcrysden to modify the small cell by doubling it in different > directions > - finding the atom positions one by one > - making supecell by entering those atomic positions into a new lattice > to give exactly the thing that I made with xcrysden. > > I was wondering whether there is a simple way to double the unit cell in > different directions. > Thank you > P Shok > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Lars Matthes Institut f?r Festk?rpertheorie und -optik Friedrich-Schiller-Universit?t Jena Max-Wien-Platz 1 07743 Jena Germany Phone: +49.3641.947163 Mail: Lars.Matthes at uni-jena.de Universit? degli Studi di Roma Tor Vergata Dipartimento di Fisica Teorie di Fisica della materia via della Ricerca Scientifica 1 00133 Rome Italy -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110506/6ca08657/attachment.htm
