<P>Thnaks your replying to me.</P>
<P> But I don't know how to define that atomic sign (for Z=0, no corresponding atom).can you tell me?</P>
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<P>b) For "analysis" (like vacancy DOS) it may sometimes be usefull.During <BR>init_lapw set Z=1; after init_lapw edit the struct file and case.in2. <BR>Reduce Z to zero and reduce NE by one electron.<BR><BR> > Dear wien users:<BR>><I> I am trying to do vacancy caculation. But i don't know how to mark the vacancy position in struct file. I try to mark it as a Z=0 atom, but keep its position coordinators,then lstart program always run error. However, if i don't mark it in the struct file, I don't know how to caculate the vacancy DOS.<BR></I>><I> Hope experienced user help me sovle this tiny problem.<BR></I>><I> Thank you. <BR></I>><I> _______________________________________________</I></P><br><!-- footer --><br><hr>
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