<P><FONT color=#333333 size=4>Peter Blaha,</FONT></P>
<P><FONT color=#333333 size=4> Many thanks for your answer to my question.</FONT></P>
<P><FONT color=#333333 size=4> the attachement is the Structure of Sn14Cu2O32, and the supergroup is identical as the structure file.</FONT></P>
<P><FONT color=#ff00cc size=4><FONT color=#333333> can you point to me where my error is?</FONT> </FONT></P>
<P><FONT color=#ff00cc size=4>-----------------------------------------------------------</FONT></P>
<P>Are you sure, the compound is a "real" antiferromagnet ?<BR><BR>This means you have a 2 Fe (Cu) atoms, which are chemically equivalent<BR>and have the same crystallographic site. Only when magnetism is<BR>considered, the equivalent positions split into two different ones.<BR><BR>In the runsp calculation these two atoms must have EXACTLY identical<BR>charges and opposite spins.<BR><BR>How did you create case.inclmcopy ? (x afminput) ? Did you have a<BR>"high-symmetry file" ? Eventually, this file is not correct.<BR><BR><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">zhchwsd at 163.com</A> schrieb:<BR>><I> Dear all wienusers:<BR></I>><I> <BR></I>><I> when I calculated the struct Sn14Fe2O32, runsp_lapw performs very <BR></I>><I> well. however, when i run runafm_lapw, the process show ghost band. if <BR></I>><I> run runafm_lapw -in1new 2, the problem always exit.<BR></I>><I> <BR></I>><I> how can i resulst this problem.<BR></I>><I> <BR></I>><I> thank in advance for all suggestions.<BR></I>><I> <BR></I>><I> <BR></I>><I> <BR></I>><I> chang-wen zhang<BR></I></P><br><!-- footer --><br>
<hr>
<font style="font-size:12px;line-height:15px;">[广告] </font><font style="font-size:12px;line-height:15px;">特惠尝</font><a style="font-size:12px;line-height:15px; color:blue; text-decoration:underline;" href="http://popme.163.com/link/004584_1007_8510.html">必胜客26道新品</a>