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

[pc229 at kent.ac.uk]

Thank you tone 

----- Original Message -----
From: Tone Kokalj <tone.kokalj at ijs.si>
Date: Friday, April 24, 2009 4:51 pm
Subject: Re: [Pw_forum] how can I create a supercell in PWSCF?
To: PWSCF Forum <pw_forum at pwscf.org>

> 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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---
Pieremanuele Canepa
Room 230
School of Physical Sciences, Ingram Building, 
University of Kent, Canterbury, Kent, 
CT2 7NH
United Kingdom


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