[Pw_forum] making a supercell

Lars Matthes jenaparadies at googlemail.com
Fri May 6 23:25:17 CEST 2011


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
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?!


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
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> Pw_forum at pwscf.org
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Lars Matthes
Institut für Festkörpertheorie und -optik
Friedrich-Schiller-Universität Jena
Max-Wien-Platz 1
07743 Jena

Phone: +49.3641.947163
Mail:  Lars.Matthes at uni-jena.de
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