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

[pc229 at kent.ac.uk]

I know Thanks. I thought there was by far a simpler way already prepared! 

----- Original Message -----
From: Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>
Date: Friday, April 24, 2009 4:49 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. 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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> > > > Pw_forum at pwscf.org
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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.
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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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