[Pw_forum] Pw_forum Digest, Vol 60, Issue 7

[Sanjay D. Gupta]

~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://lists.quantum-espresso.org/pipermail/users/attachments/20120605/1875b1a3/attachment.html>