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<DIV><FONT face=Verdana><FONT size=2> Dear Professor and users:<BR> I
am doing the AIM calculation of ZnO, it has
three structure:wurtzite,zinc-blende and rocksalt.<BR> when I do the
calculation of BCP,the other setting are all same,I find RMT affect the
result very greatly.<BR> <BR>the structure is
wurtzite,<BR> and set R(Zn)=1.75, R(O)=1.85, the Laplace of BCP is
5.003;<BR> when set R(Zn)=1.85, R(O)=1.90, the Laplace of BCP is
0.580,and the <BR>position of BCP is not correct.<BR> <BR>the
structure is zinc-blende,<BR> and set R(Zn)=1.75, R(O)=1.85, the Laplace
of BCP is 4.993;<BR> when set R(Zn)=1.85, R(O)=1.90, I can't find the
BCP.<BR> <BR>the structure is rocksalt,<BR> and set R(Zn)=1.75,
R(O)=1.85, the Laplace of BCP is 4.511;<BR> when set R(Zn)=1.94,
R(O)=2.10, the Laplace of BCP is 3.256;<BR> <BR>I am puzzled with
this results, but the two results of evety structure are too different with
only the RMT is changing. And the Laplace of rocksalt's BCP tells that, in
the rocksalt structure, the covanlent of Zn-O bond turns more then
wurtzite, it's contrary with our earlier cognition, which is the bonding
became more ionic in this structure.</FONT></FONT></DIV>
<DIV><FONT face=Verdana size=2>even worse, when I reduce the RMT, the
laplace will turns smaller yet.</FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2></FONT></FONT> </DIV>
<DIV><FONT face=Verdana><FONT size=2>I set RKmax=9.0, LM=10, and set
Ecut=-6.5Ry, there is no electron leak out.</FONT></FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2>and use x lapw -c to do the
program.<BR> <BR>Can tell me why the BCP change so much in different
RMT, and which <BR>result should I take as the right
one.<BR> <BR> Any advices is welcome!</FONT></FONT></DIV>
<DIV><FONT face=Verdana><FONT
size=2> <BR>Thanks.</FONT></FONT></DIV></FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
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<DIV><FONT color=#c0c0c0><FONT size=2>G.C.ZHOU</FONT></DIV>
<DIV><FONT size=2>2006-11-27</FONT></FONT></DIV></FONT></BODY></HTML>