<br clear="all">~Best Regards<br>...........................................................<br>Sanjay D. Gupta<br>Research Fellow<br>Department of Physics,<br>Bhavnagar University, Bhavnagar-364 022<br>Gujarat, Mobile-9879666643<br>
<a href="mailto:email%3Aguptasanjay_56@yahoo.co.in" target="_blank">email:guptasanjay_56@yahoo.co.in</a><br>...........................................................<br>
<br><br><div class="gmail_quote">On Tue, Jun 5, 2012 at 1:07 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Today's Topics:<br>
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1. Re: question about the wrong point group symmetry operation<br>
recognized by pwscf (Lorenzo Paulatto)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Tue, 5 Jun 2012 08:24:20 +0200<br>
From: Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br>
Subject: Re: [Pw_forum] question about the wrong point group symmetry<br>
operation recognized by pwscf<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAG%2BGtJfZGjVUU5%2B%2BQTbaKJMr6O5d3kjd2WFpHCi5qnx0hp6pgw@mail.gmail.com">CAG+GtJfZGjVUU5++QTbaKJMr6O5d3kjd2WFpHCi5qnx0hp6pgw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
On Tue, Jun 5, 2012 at 7:42 AM, Sanjay D. Gupta <<a href="mailto:guptasanjay.56@gmail.com">guptasanjay.56@gmail.com</a>>wrote:<br>
<br>
> warning: symmetry operation # 3 not allowed. fractional translation:<br>
> 0.5000000 -0.5000000 0.5000000 in crystal coordinates<br>
><br>
><br>
> Dear Sanjay,<br>
please see section 5.0.0.20 of the user guide.<br></blockquote><div>Respected Sir, <br>Thank you very much for quick reply.<br>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.<br>
With Kind Regards<br><br>Sanjay <br> <br></div><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<<a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/" target="_blank">http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/</a>><br>
<br>
best regards<br>
<br>
--<br>
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6<br>
phone: +33 (0)1 44275 084 / skype: paulatz<br>
www: <a href="http://www-int.impmc.upmc.fr/%7Epaulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05<br>
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