~Best Regards ........................................................... Sanjay D. Gupta Research Fellow Department of Physics, Bhavnagar University, Bhavnagar-364 022 Gujarat, Mobile-9879666643 email:guptasanjay_56 at yahoo.co.in ...........................................................
On Tue, Jun 5, 2012 at 1:07 PM, <pw_forum-request at pwscf.org> wrote: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: question about the wrong point group symmetry operation > recognized by pwscf (Lorenzo Paulatto) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 5 Jun 2012 08:24:20 +0200 > From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> > Subject: Re: [Pw_forum] question about the wrong point group symmetry > operation recognized by pwscf > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CAG+GtJfZGjVUU5++QTbaKJMr6O5d3kjd2WFpHCi5qnx0hp6pgw at mail.gmail.com > > > Content-Type: text/plain; charset="iso-8859-1" > > On Tue, Jun 5, 2012 at 7:42 AM, Sanjay D. Gupta <guptasanjay.56 at gmail.com > >wrote: > > > warning: symmetry operation # 3 not allowed. fractional > translation: > > 0.5000000 -0.5000000 0.5000000 in crystal coordinates > > > > > > Dear Sanjay, > please see section 5.0.0.20 of the user guide. > Respected Sir, Thank you very much for quick reply. I agree that this warning not harmful to my calculation, however we are getting only symmetry recognition problem, earlier i have performed SnO2 in rutile phase and pw.x gives correct symmetry while for RuO2 case it doesn't happen. If is there any problem in my input file or i am missing something please also suggest me. With Kind Regards Sanjay > <http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/> > > best regards > > -- > Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20120605/59b0d46d/attachment.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 60, Issue 7 > *************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120605/1875b1a3/attachment.htm