[Pw_forum] how can I create a supercell in PWSCF?
Kun Yin
kyin.cn at gmail.com
Sat Apr 25 05:38:04 CEST 2009
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" <eyvaz_isaev at yahoo.com>
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
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> > > > > > >
> 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
> -----------------------------------------------------------
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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