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

[Pieremanuele Canepa]

You are right man !
Cheers, Piero

On Fri, Apr 24, 2009 at 5:13 PM, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu
> wrote:

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



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