[Pw_forum] how can I create a supercell in PWSCF?

Tone Kokalj tone.kokalj at ijs.si
Fri Apr 24 16:51:31 CEST 2009

On Fri, 2009-04-24 at 16:41 +0200, pc229 at kent.ac.uk wrote:
> It doesn't. Xcrysden let me only visualize the output structure
> without manipulate it. 

This is true.

> I can  create the supercell using the command unit repetition but  I
> can export the final structure. Should I do it by hand? 

This is very clever (never thought about that)! 

To make it right, make sure you switch to the co-called "translational
asymmetruc unit" display (click second left image at the bottom
toolbox). Then you save an XSF file. This file will contain a lot of
info. Search for ATOMS section. These are atoms you need!

Regards, Tone

Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html

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