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<DIV><FONT face=Arial size=2>Hi Philippe,</FONT></DIV>
<DIV><FONT face=Arial size=2>Thanks for the suggestion. Graphite can have both
space groups. But I could do the derivations with 194. Have'nt succeeded with
186.</FONT></DIV>
<DIV><FONT face=Arial size=2>Cheers,</FONT></DIV>
<DIV><FONT face=Arial size=2>Chandrika</FONT></DIV>
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<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=Philippe.Moreau@cnrs-imn.fr
href="mailto:Philippe.Moreau@cnrs-imn.fr">Philippe Moreau</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A
title=wien@zeus.theochem.tuwien.ac.at
href="mailto:wien@zeus.theochem.tuwien.ac.at">A Mailing list for WIEN2k
users</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Monday, June 26, 2006 3:42 PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> Re: [Wien] Problem with graphite
space group</DIV>
<DIV><BR></DIV>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></BLOCKQUOTE>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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