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

[Pieremanuele Canepa]

Anyway thanks to everybody for helping me!

On Fri, Apr 24, 2009 at 5:27 PM, Pieremanuele Canepa <pc229 at kent.ac.uk>wrote:

> 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
>> > > >
>> > > >
>> > > >
>> > > >
>> > > >
>> > > >
>> > > >
>> > > >
>> > > >
>> > > >
>> > > >
>> > > >
>> > > > _______________________________________________
>> > > > 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
>> >
>> > _______________________________________________
>> > 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
> -----------------------------------------------------------
>
>


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