<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
Dear Sanjay D. Gupta<br>
<br>
please <br>
1) search the archive before asking questions that have been
answered 1.000.000 times <br>
2) use an informative subject,... something better than a "reply
to Digest" would help others when searching the archive <span
class="moz-smiley-s3"><span> ;-) </span></span> or
considering whether to read a post and give an answer.<br>
3) if you make a question read the reply<br>
<br>
in the specific case: please see section 5.0.0.20 of the user
guide<br>
<br>
<blockquote type="cite">
<p>
</p>
<h4><a name="SECTION000600200000000000000">
5.0.0.20 <em>Warning: symmetry operation # N not allowed</em></a>
</h4>
This is not an error. If a symmetry operation contains a
fractional
translation that is incompatible with the FFT grid, it is
discarded in
order to prevent problems with symmetrization. Typical fractional
translations are 1/2 or 1/3 of a lattice vector. If the FFT grid
dimension along that direction is not divisible respectively by 2
or
by 3, the symmetry operation will not transform the FFT grid into
itself. </blockquote>
<br>
you can overwrite the default values of grid dimensions (using
nr1,nr2,nr3 in system namelist) to fit your needs.<br>
<br>
hope this helps,<br>
<br>
stefano<br>
<br>
<br>
On 06/05/2012 10:06 AM, Sanjay D. Gupta wrote:
<blockquote
cite="mid:CAOPqkQbD_e2JoFKvsaqHJF2LsyWMexxNjANvuz0nG2DkQuZzdQ@mail.gmail.com"
type="cite">
<pre wrap="">~Best Regards
...........................................................
Sanjay D. Gupta
Research Fellow
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, Mobile-9879666643
<a class="moz-txt-link-abbreviated" href="mailto:email:guptasanjay_56@yahoo.co.in">email:guptasanjay_56@yahoo.co.in</a>
...........................................................
On Tue, Jun 5, 2012 at 1:07 PM, <a class="moz-txt-link-rfc2396E" href="mailto:pw_forum-request@pwscf.org"><pw_forum-request@pwscf.org></a> wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Send Pw_forum mailing list submissions to
<a class="moz-txt-link-abbreviated" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>
To subscribe or unsubscribe via the World Wide Web, visit
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
or, via email, send a message with subject or body 'help' to
<a class="moz-txt-link-abbreviated" href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>
You can reach the person managing the list at
<a class="moz-txt-link-abbreviated" href="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a>
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 <a class="moz-txt-link-rfc2396E" href="mailto:lorenzo.paulatto@impmc.upmc.fr"><lorenzo.paulatto@impmc.upmc.fr></a>
Subject: Re: [Pw_forum] question about the wrong point group symmetry
operation recognized by pwscf
To: PWSCF Forum <a class="moz-txt-link-rfc2396E" href="mailto:pw_forum@pwscf.org"><pw_forum@pwscf.org></a>
Message-ID:
<<a class="moz-txt-link-abbreviated" href="mailto:CAG+GtJfZGjVUU5++QTbaKJMr6O5d3kjd2WFpHCi5qnx0hp6pgw@mail.gmail.com">CAG+GtJfZGjVUU5++QTbaKJMr6O5d3kjd2WFpHCi5qnx0hp6pgw@mail.gmail.com</a>
</pre>
<blockquote type="cite">
<pre wrap="">
</pre>
</blockquote>
<pre wrap="">Content-Type: text/plain; charset="iso-8859-1"
On Tue, Jun 5, 2012 at 7:42 AM, Sanjay D. Gupta <<a class="moz-txt-link-abbreviated" href="mailto:guptasanjay.56@gmail.com">guptasanjay.56@gmail.com</a>
</pre>
<blockquote type="cite">
<pre wrap="">wrote:
</pre>
</blockquote>
<pre wrap="">
</pre>
<blockquote type="cite">
<pre wrap=""> warning: symmetry operation # 3 not allowed. fractional
</pre>
</blockquote>
<pre wrap="">translation:
</pre>
<blockquote type="cite">
<pre wrap=""> 0.5000000 -0.5000000 0.5000000 in crystal coordinates
Dear Sanjay,
</pre>
</blockquote>
<pre wrap="">please see section 5.0.0.20 of the user guide.
</pre>
</blockquote>
<pre wrap="">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
</pre>
<blockquote type="cite">
<pre wrap=""><a class="moz-txt-link-rfc2396E" href="http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/"><http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/></a>
best regards
--
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: <a class="moz-txt-link-freetext" href="http://www-int.impmc.upmc.fr/~paulatto/">http://www-int.impmc.upmc.fr/~paulatto/</a>
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:
<a class="moz-txt-link-freetext" href="http://www.democritos.it/pipermail/pw_forum/attachments/20120605/59b0d46d/attachment.html">http://www.democritos.it/pipermail/pw_forum/attachments/20120605/59b0d46d/attachment.html</a>
------------------------------
_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
End of Pw_forum Digest, Vol 60, Issue 7
***************************************
</pre>
</blockquote>
<pre wrap="">
</pre>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
</pre>
</blockquote>
<br>
</body>
</html>