<DIV><STRONG><EM>Dear</EM> </STRONG> <STRONG><EM>Kevin,</EM></STRONG></DIV>
<DIV><STRONG><EM> Thank you for your patient explanation to </EM></STRONG></DIV>
<DIV><STRONG><EM>the definition of (in)equivanent atoms to WIEN2K! </EM></STRONG></DIV>
<DIV><STRONG><EM> Now I give the following definition:</EM></STRONG></DIV>
<DIV><STRONG><EM>Equivalent atoms mean isoelectronic atoms </EM></STRONG></DIV>
<DIV><STRONG><EM>position of which can be transfered each other by </EM></STRONG></DIV>
<DIV><STRONG><EM>spacegroup operation of the crystal ?</EM></STRONG></DIV>
<DIV><STRONG><EM>Is it right ?</EM></STRONG><BR><BR><B><I>Jorissen Kevin <Kevin.Jorissen@ua.ac.be></I></B> wrote:</DIV>
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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>
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<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>
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<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>
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