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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>I have changed the occupation of
atoms to get a typical compound of 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>After the optimization of the crystal
structure, the rusult shows the total energy of Mo10Si6C2 (i.e. the all
atoms in the studied structure / 18 atoms in a unit cell) but not
Mo9.6Si6C1.2. I have calculated the total energy of Mo10Si6C2 before that
job.</FONT></DIV>
<DIV><FONT face="Times New Roman" size=5></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=5>Can the calculated method only
deal with the full occupation (1.0)?</FONT></DIV>
<DIV><FONT face="Times New Roman" size=5></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=5>I have heard that somebody have done
such job (change the occupation of atoms) for a particular purpose but
I have not known which the calculated method he chose.</FONT></DIV>
<DIV><FONT face="Times New Roman" size=5></FONT> </DIV>
<DIV><FONT face="Times New Roman" size=5>I want to know if anybody has done such
job by Wien2K. </FONT><FONT face="Times New Roman" size=5>And I will be grateful
if anybody gives me some advice.</FONT></DIV>
<DIV>
<DIV><FONT face="Times New Roman" size=5></FONT></DIV><FONT
face="Times New Roman" size=5></FONT></DIV>
<DIV><FONT face="Times New Roman" size=5>Best wishes!</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></FONT></DIV></BODY></HTML>