Dear all: Share my solutions.
(1) Make supercell, primitive cell and conventional unit-cell positions -- "spacegroup" program in EXCITING package (http://exciting.sourceforge.net, seems changing name). I edited very little code of "spacegroup" program, recompiled to make it output file format of PWSCF alike and POSCAR (for VASP and fropho). Usage: after program compiled, make a file containing lattice parameters, wyckoff positions, supercell size,etc called spacegroup.in and then execute command: spacegroup spacegroup.in (2) Check symmetry -- I use "fropho" (http://fropho.sourceforge.net), something like PHON, but I think newer and better. Usage: after program compiled, just execute command: echo 'find_symmetry' | fropho or echo 'find_symmetry = xxx' | fropho (xxx is the precision, e.g., 1.0d-6) Hope helpful. -- Kun Yin Ph.D. Candidate School of Earth Sciences and Engineering Nanjing University 502 Geological Laboratory Building 22 Hankou Road Nanjing 210093 P.R. China email: kyin.cn at gmail.com ----- Original Message ----- From: "Eyvaz Isaev" <[email protected]> To: "PWSCF Forum" <pw_forum at pwscf.org> Sent: Friday, April 24, 2009 11:55 PM Subject: Re: [Pw_forum] how can I create a supercell in PWSCF? Dear all, Let me add (again!!!) my 5 cent words to this issue: If you need to create a supercell (and too lazy to create a small program to translate atoms), use Dario's PHON code. http://chianti.geol.ucl.ac.uk/~dario/ As Dario and QE have the same origin, Triest, they are compatible. Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Fri, 4/24/09, Pieremanuele Canepa <pc229 at kent.ac.uk> wrote: > From: Pieremanuele Canepa <pc229 at kent.ac.uk> > Subject: Re: [Pw_forum] how can I create a supercell in PWSCF? > To: "PWSCF Forum" <pw_forum at pwscf.org> > Date: Friday, April 24, 2009, 7:27 PM > 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 > ----------------------------------------------------------- > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
