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 pens?e - 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 ----------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090424/25d699f4/attachment.htm
