<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">I doubt Xcrysden move an atom...
possibly the atom is visualised in a translationally equivalent
position.<br>
there are a couple of buttons on the bottom selecting whether the
cell is displayed as provided or wrapping the coordinates in the
unit cell.. another option is to reduce the representation to 2d
and see if this fix the problem<br>
<br>
stefano <br>
<br>
On 10/01/2012 09:44 AM, Yusuf Zuntu wrote:<br>
</div>
<blockquote
cite="mid:1349077445.40366.YahooMailNeo@web111206.mail.gq1.yahoo.com"
type="cite">
<pre wrap="">Dear All,
Can some help explain (or sugest the possible solution) why Xcrysden shift (move) coordinates of an atom or molecules adsorbed on graphene surface. Thank you
________________________________
From: Caloma Trumica <a class="moz-txt-link-rfc2396E" href="mailto:spmmal@gmail.com"><spmmal@gmail.com></a>
To: PWSCF Forum <a class="moz-txt-link-rfc2396E" href="mailto:pw_forum@pwscf.org"><pw_forum@pwscf.org></a>
Sent: Monday, October 1, 2012 10:56 AM
Subject: [Pw_forum] A question about symmetry
Dear all,
I have a general question about the symmetry in the Quantum espresso program.
For quantities such as the Hellmann-Feynman forces and the stress tensor, why do we need to divide they by the total number of symmetry operations.
Dose it mean that any quantity reported in an electronic structure code is an average value?
Thank you.
Andy Lau
Hong Kong
_______________________________________________
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>
<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>