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

[Axel Kohlmeyer]

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

what is so difficult about it??

you can just write a little script using awk/perl/python/tcl/...
to do one translation/scaling operation and then cut and paste 
the final (or initial) alat based coordinates from a previous
run into this and piece the different translations together and
make one input from it. this needs to be adjusted most of the 
time anyways. 

cheers,
   axel.

> Best Regards, Piero
> 
> Nobody knows any shortcut to avoid to write it by hand?
> 
> ----- Original Message -----
> From: Stefano Baroni <baroni at sissa.it>
> Date: Friday, April 24, 2009 4:31 pm
> Subject: Re: [Pw_forum] how can I create a supercell in PWSCF?
> To: PWSCF Forum <pw_forum at pwscf.org>
> 
> > xcrysden?
> > SB
> > 
> > On Apr 24, 2009, at 3:55 PM, Pieremanuele Canepa wrote:
> > 
> > > Dear all,
> > > does exist a script or a  small program  in Quantum 
> > espresso that  
> > > allow me to  create a suitable supercell (for instance 
> > 2x2x1)  
> > > starting from a primitive cell of PWSCF?
> > > Best regards, Piero
> > >
> > > -- 
> > > Pieremanuele Canepa
> > > Room 230
> > > School of Physical Sciences, Ingram Building,
> > > University of Kent, Canterbury, Kent,
> > > CT2 7NH
> > > United Kingdom
> > > -----------------------------------------------------------
> > >
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> > 
> > ---
> > Stefano Baroni - SISSA  &  DEMOCRITOS National 
> > Simulation Center -  
> > Trieste
> > http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) 
> > /  
> > stefanobaroni (skype)
> > 
> > La morale est une logique de l'action comme la logique est une 
> > morale  
> > de la pensée - Jean Piaget
> > 
> > Please, if possible, don't  send me MS Word or PowerPoint 
> > attachmentsWhy? See:  http://www.gnu.org/philosophy/no-word-
> > attachments.html
> > 
> > 
> > 
> > 
> > 
> > 
> > 
> 
> ---
> Pieremanuele Canepa
> Room 230
> School of Physical Sciences, Ingram Building, 
> University of Kent, Canterbury, Kent, 
> CT2 7NH
> United Kingdom
> 
> 
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.