<html><body><div style="color:#000; background-color:#fff; font-family:bookman old style, new york, times, serif;font-size:14pt">Dear Stefano, <br>I do not understand what you mean by translationally equivalent position. As you suggested, I always visualize the system by reducing the representation to 2d but yet the positions (adatom) remains different. Thank you for your reply<br><div><span><br></span></div><div><br></div> <div style="font-family: bookman old style, new york, times, serif; font-size: 14pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Stefano de Gironcoli <degironc@sissa.it><br> <b><span style="font-weight: bold;">To:</span></b> pw_forum@pwscf.org <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, October 1, 2012 11:42 PM<br> <b><span style="font-weight:
bold;">Subject:</span></b> Re: [Pw_forum] Coordinate Shifting<br> </font> </div> <br>
<div id="yiv1765400518">
<div>
<div class="yiv1765400518moz-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 type="cite">
<pre>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 rel="nofollow" class="yiv1765400518moz-txt-link-rfc2396E" ymailto="mailto:spmmal@gmail.com" target="_blank" href="mailto:spmmal@gmail.com"><spmmal@gmail.com></a>
To: PWSCF Forum <a rel="nofollow" class="yiv1765400518moz-txt-link-rfc2396E" ymailto="mailto:pw_forum@pwscf.org" target="_blank" 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 rel="nofollow" class="yiv1765400518moz-txt-link-abbreviated" ymailto="mailto:Pw_forum@pwscf.org" target="_blank" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
http://www.democritos.it/mailman/listinfo/pw_forum
</pre>
<br>
<fieldset class="yiv1765400518mimeAttachmentHeader"></fieldset>
<br>
<pre>_______________________________________________
Pw_forum mailing list
<a rel="nofollow" class="yiv1765400518moz-txt-link-abbreviated" ymailto="mailto:Pw_forum@pwscf.org" target="_blank" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a rel="nofollow" class="yiv1765400518moz-txt-link-freetext" target="_blank" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
</pre>
</blockquote>
<br>
</div>
</div><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br> </div> </div> </div></body></html>