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.
