Anyway thanks to everybody for helping me!<br><br><div class="gmail_quote">On Fri, Apr 24, 2009 at 5:27 PM, Pieremanuele Canepa <span dir="ltr"><<a href="mailto:pc229@kent.ac.uk">pc229@kent.ac.uk</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">You are right man !<br>Cheers, Piero<div><div></div><div class="h5"><br><br><div class="gmail_quote">
On Fri, Apr 24, 2009 at 5:13 PM, Axel Kohlmeyer <span dir="ltr"><<a href="mailto:akohlmey@cmm.chem.upenn.edu" target="_blank">akohlmey@cmm.chem.upenn.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div>On Fri, 2009-04-24 at 16:53 +0200, <a href="mailto:pc229@kent.ac.uk" target="_blank">pc229@kent.ac.uk</a> wrote:<br>
> I know Thanks. I thought there was by far a simpler way already<br>
> prepared!<br>
<br>
</div>as with almost any open source project, people primarily<br>
focus on what they personally think to be the most important.<br>
<br>
i consider the method i outlined quite simple and it<br>
allows for very large flexibility. if you think differently,<br>
then this is _your_ chance. write it and contribute it.<br>
this is the best way to pay back the developers of Q-E<br>
for all their efforts.<br>
<br>
cheers,<br>
<font color="#888888"> axel.<br>
</font><div><div></div><div><br>
><br>
> ----- Original Message -----<br>
> From: Axel Kohlmeyer <<a href="mailto:akohlmey@cmm.chem.upenn.edu" target="_blank">akohlmey@cmm.chem.upenn.edu</a>><br>
> Date: Friday, April 24, 2009 4:49 pm<br>
> Subject: Re: [Pw_forum] how can I create a supercell in PWSCF?<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
><br>
> > On Fri, 2009-04-24 at 16:41 +0200, <a href="mailto:pc229@kent.ac.uk" target="_blank">pc229@kent.ac.uk</a> wrote:<br>
> > > It doesn't. Xcrysden let me only visualize the output structure<br>
> > > without manipulate it. I can create the supercell using<br>
> > the command<br>
> > > unit repetition but I can export the final structure.<br>
> > Should I do it<br>
> > > by hand?<br>
> ><br>
> > what is so difficult about it??<br>
> ><br>
> > you can just write a little script using awk/perl/python/tcl/...<br>
> > to do one translation/scaling operation and then cut and paste<br>
> > the final (or initial) alat based coordinates from a previous<br>
> > run into this and piece the different translations together and<br>
> > make one input from it. this needs to be adjusted most of the<br>
> > time anyways.<br>
> ><br>
> > cheers,<br>
> > axel.<br>
> ><br>
> > > Best Regards, Piero<br>
> > ><br>
> > > Nobody knows any shortcut to avoid to write it by hand?<br>
> > ><br>
> > > ----- Original Message -----<br>
> > > From: Stefano Baroni <<a href="mailto:baroni@sissa.it" target="_blank">baroni@sissa.it</a>><br>
> > > Date: Friday, April 24, 2009 4:31 pm<br>
> > > Subject: Re: [Pw_forum] how can I create a supercell in PWSCF?<br>
> > > To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
> > ><br>
> > > > xcrysden?<br>
> > > > SB<br>
> > > ><br>
> > > > On Apr 24, 2009, at 3:55 PM, Pieremanuele Canepa wrote:<br>
> > > ><br>
> > > > > Dear all,<br>
> > > > > does exist a script or a small program in<br>
> > Quantum<br>
> > > > espresso that<br>
> > > > > allow me to create a suitable supercell (for<br>
> > instance<br>
> > > > 2x2x1)<br>
> > > > > starting from a primitive cell of PWSCF?<br>
> > > > > Best regards, Piero<br>
> > > > ><br>
> > > > > --<br>
> > > > > Pieremanuele Canepa<br>
> > > > > Room 230<br>
> > > > > School of Physical Sciences, Ingram Building,<br>
> > > > > University of Kent, Canterbury, Kent,<br>
> > > > > CT2 7NH<br>
> > > > > United Kingdom<br>
> > > > > -----------------------------------------------------------<br>
> > > > ><br>
> > > > > _______________________________________________<br>
> > > > > Pw_forum mailing list<br>
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> > > ><br>
> > > > ---<br>
> > > > Stefano Baroni - SISSA & DEMOCRITOS National<br>
> > > > Simulation Center -<br>
> > > > Trieste<br>
> > > > <a href="http://stefano.baroni.me" target="_blank">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax)<br>
> > > > /<br>
> > > > stefanobaroni (skype)<br>
> > > ><br>
> > > > La morale est une logique de l'action comme la logique est<br>
> > une<br>
> > > > morale<br>
> > > > de la pensée - Jean Piaget<br>
> > > ><br>
> > > > Please, if possible, don't send me MS Word or<br>
> > PowerPoint<br>
> > > > attachmentsWhy? See: <a href="http://www.gnu.org/philosophy/no-" target="_blank">http://www.gnu.org/philosophy/no-</a><br>
> > word-<br>
> > > > attachments.html<br>
> > > ><br>
> > > ><br>
> > > ><br>
> > > ><br>
> > > ><br>
> > > ><br>
> > > ><br>
> > ><br>
> > > ---<br>
> > > Pieremanuele Canepa<br>
> > > Room 230<br>
> > > School of Physical Sciences, Ingram Building,<br>
> > > University of Kent, Canterbury, Kent,<br>
> > > CT2 7NH<br>
> > > United Kingdom<br>
> > ><br>
> > ><br>
> > ><br>
> > ><br>
> > ><br>
> > ><br>
> > ><br>
> > ><br>
> > ><br>
> > ><br>
> > ><br>
> > ><br>
> > > _______________________________________________<br>
> > > Pw_forum mailing list<br>
> > > <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
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> ><br>
> > --<br>
> ><br>
> =======================================================================<br>
> > Axel Kohlmeyer<br>
> > <a href="mailto:akohlmey@cmm.chem.upenn.edu" target="_blank">akohlmey@cmm.chem.upenn.edu</a> <a href="http://www.cmm.upenn.edu" target="_blank">http://www.cmm.upenn.edu</a><br>
> > Center for Molecular Modeling --<br>
> > University of Pennsylvania<br>
> > Department of Chemistry, 231 S.34th Street, Philadelphia, PA<br>
> > 19104-6323<br>
> > tel: 1-215-898-1582, fax: 1-215-573-6233, office-<br>
> > tel: 1-215-898-5425<br>
> ><br>
> =======================================================================<br>
> > If you make something idiot-proof, the universe creates a better<br>
> > idiot.<br>
> > _______________________________________________<br>
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> ><br>
><br>
> ---<br>
> Pieremanuele Canepa<br>
> Room 230<br>
> School of Physical Sciences, Ingram Building,<br>
> University of Kent, Canterbury, Kent,<br>
> CT2 7NH<br>
> United Kingdom<br>
><br>
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<br>
--<br>
=======================================================================<br>
Axel Kohlmeyer <a href="mailto:akohlmey@cmm.chem.upenn.edu" target="_blank">akohlmey@cmm.chem.upenn.edu</a> <a href="http://www.cmm.upenn.edu" target="_blank">http://www.cmm.upenn.edu</a><br>
Center for Molecular Modeling -- University of Pennsylvania<br>
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323<br>
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425<br>
=======================================================================<br>
If you make something idiot-proof, the universe creates a better idiot.<br>
<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Pieremanuele Canepa<br>Room 230<br>School of Physical Sciences, Ingram Building,<br>University of Kent, Canterbury, Kent,<br>CT2 7NH<br>United Kingdom<br>-----------------------------------------------------------<br>
<br>
</div></div></blockquote></div><br><br clear="all"><br>-- <br>Pieremanuele Canepa<br>Room 230<br>School of Physical Sciences, Ingram Building,<br>University of Kent, Canterbury, Kent,<br>CT2 7NH<br>United Kingdom<br>-----------------------------------------------------------<br>
<br>