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<DIV><FONT face="Times New Roman" size=5>Dear all,</FONT></DIV>
<DIV><FONT face="Times New Roman" size=5></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=5>Hearty wishes for a merry christmas and
a happy New Year to you and your family!!!</FONT></DIV>
<DIV><FONT face="Times New Roman" size=5></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=5>I will be very glad if any
advice give me!</FONT></DIV>
<DIV><FONT face="Times New Roman" size=5></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=5>I want to change the occupation of
atoms to get a typical compound such as Mo4.8Si3C0.6 (Mn5Si3 type; C at
0,0,0 and 0,0,1/2; the occupation of C is 0.6; Parthe et al. Acta Cryst. 1965
19:1031).</FONT></DIV>
<DIV><FONT face="Times New Roman" size=5></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=5>But after the optimization of the
crystal structure, what I got is the total energy of Mo10Si6C2 (i.e. the all
atoms in the studied structure). In other words, the total energies of
Mo4.8Si3C0.6 is equal to that of Mo5Si3C1.</FONT></DIV>
<DIV><FONT face="Times New Roman" size=5></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=5>What should I do for such
condition?</FONT></DIV>
<DIV><FONT face="Times New Roman" size=5></FONT> </DIV>
<DIV><FONT face="Times New Roman"
size=5>Thanks for any helps!</FONT></DIV>
<DIV><FONT face="Times New Roman" size=5></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=5>Yours sincerely,</FONT></DIV>
<DIV><FONT face="Times New Roman" size=5>Guangming Cheng</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face="Times New Roman" size=5>Shenyang National Laboratory for
Materials Science, <BR>Chinese Academy of Sciences, <BR>72 Wenhua Road,
Shenyang, China, 110016</FONT> </DIV></FONT></DIV></BODY></HTML>