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<DIV><SPAN class=466352008-01092003><FONT face=Arial color=#0000ff size=2>Atoms
are equivalent to wien if</FONT></SPAN></DIV>
<DIV><SPAN class=466352008-01092003><FONT face=Arial color=#0000ff size=2>1/
they have the same atomic number (Z)</FONT></SPAN></DIV>
<DIV><SPAN class=466352008-01092003><FONT face=Arial color=#0000ff size=2>2/
they have the same chemical environment (i.e., so many neighbours of this type
at this particular distance)</FONT></SPAN></DIV>
<DIV><SPAN class=466352008-01092003><FONT face=Arial color=#0000ff size=2>3/
their positions (coordinates) are connected through one of the symmetry
operations of the system.</FONT></SPAN></DIV>
<DIV><SPAN class=466352008-01092003><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=466352008-01092003><FONT face=Arial color=#0000ff size=2>So, in
diamond there is only one inequivalent atom-type, which has two equivalent
positions. In graphite, there are two inequivalent types, each having two
equivalent positions (four atoms in total).</FONT></SPAN></DIV>
<DIV><SPAN class=466352008-01092003><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=466352008-01092003><FONT face=Arial color=#0000ff
size=2>Kevin.</FONT></SPAN></DIV>
<DIV><SPAN class=466352008-01092003></SPAN> </DIV>
<BLOCKQUOTE style="MARGIN-RIGHT: 0px">
<DIV></DIV>
<DIV class=OutlookMessageHeader lang=nl dir=ltr align=left><FONT face=Tahoma
size=2>-----Oorspronkelijk bericht-----<BR><B>Van:</B> dongwen zhang
[mailto:zhangdongwen2000@yahoo.com.cn] <BR><B>Verzonden:</B> zaterdag 30
augustus 2003 6:56<BR><B>Aan:</B>
wien@zeus.theochem.tuwien.ac.at<BR><B>Onderwerp:</B> [Wien] inequivalent
atoms<BR><BR></FONT></DIV>
<DIV>
<DIV>Dear all,</DIV>
<DIV> What's the meaning of inequivalent atoms in userguide
of wien2k? For example, the two carbon atoms in ptimitive cell of diamond
are inequivalent? Anyone would like to give me a exact definition of
inequivalent atoms? Thanks in advance!</DIV>
<DIV>Regards,</DIV>
<DIV>
D.W.Zhang</DIV>
<DIV>
29 August 2003</DIV>
<DIV>
</DIV>
<DIV> </DIV></DIV><BR><BR>
<DIV>--------------------------------------------------------------------------<BR>Dongwen
Zhang</DIV>
<DIV>National Univ. of defense Technology</DIV>
<DIV>Changsha City,410073</DIV>
<DIV>P.R.C.</DIV>
<DIV>Phone: +86-731-4576016</DIV>
<DIV>Email: <A
href="mailto:zhangdongwen2000@yahoo.com.cn">zhangdongwen2000@yahoo.com.cn</A> </DIV>
<DIV> WWW:</DIV>
<DIV>--------------------------------------------------------------------------<BR><BR></DIV>
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