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Chandrika a écrit :<br>
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<div><font face="Arial" size="2">Hello Wien users,</font></div>
<div><font face="Arial" size="2">I am having a problem getting Wien
working with my graphite structure. The graphite structure parameters
(known values) are : </font></div>
<div><font face="Arial" size="2">Hexagonal, Space group : 186, P63mc</font></div>
<div><font face="Arial" size="2">a, b = 2.456, c = 6.696</font></div>
<div><font face="Arial" size="2">The positions for atoms :</font></div>
<div><font face="Arial" size="2">Atom 1 : 0, 0, 0</font></div>
<div><font face="Arial" size="2">Atom 1 (position 2) : 0, 0, 1/2</font></div>
<div><font face="Arial" size="2">Atom 2 : 1/3, 2/3, 0</font></div>
<div><font face="Arial" size="2">Atom 2 (position 2) : 2/3, 1/3, 1/2</font></div>
<div><font face="Arial" size="2">RMT : 1.33 (default)</font></div>
<div><font face="Arial" size="2">After init_lapw, the outputsgroup
file changes the space group to 194.</font></div>
<div><font face="Arial" size="2">Could anyone suggest how I can get
Wien to accept the correct space group and what did I do wrong? </font></div>
<div><font face="Arial" size="2">Thank you for your help,</font></div>
<div><font face="Arial" size="2">Chandrika</font></div>
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Hi Chandrika,<br>
graphite is space group 194<br>
see PDF n° 65-6212<br>
cheers<br>
Philippe<br>
<pre class="moz-signature" cols="72">--
Dr. Philippe MOREAU
Maître de Conférences à l'Université de Nantes
Institut des Matériaux Jean Rouxel
Laboratoire de Chimie des Solides
2, rue de la Houssinière
B.P. 32229
44322 NANTES Cedex 3
FRANCE
Tel. +33 (0)2 40 37 64 14
Fax +33 (0)2 40 37 39 95
<a class="moz-txt-link-freetext" href="http://www.cnrs-imn.fr/">http://www.cnrs-imn.fr/</a>
Personal page <a class="moz-txt-link-freetext" href="http://www.cnrs-imn.fr/Perso/PMoreau/index.htm">http://www.cnrs-imn.fr/Perso/PMoreau/index.htm</a>
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