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

[Axel Kohlmeyer]

On Fri, 2009-04-24 at 16:53 +0200, pc229 at kent.ac.uk wrote:
> I know Thanks. I thought there was by far a simpler way already
> prepared! 

as with almost any open source project, people primarily
focus on what they personally think to be the most important.

i consider the method i outlined quite simple and it 
allows for very large flexibility. if you think differently,
then this is _your_ chance. write it and contribute it.
this is the best way to pay back the developers of Q-E
for all their efforts.

cheers,
  axel.

> 
> ----- 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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> > > > 
> > > > ---
> > > > 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
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 
=======================================================================
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.