[Wien] About the occupation of atoms!!

[bluemoon]

Dear all,

Hearty wishes for a merry christmas and a happy New Year to you and your family!!!

I will be very glad if any advice give me!

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).

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.

What should I do for such condition?

Thanks for any helps!

Yours sincerely,
Guangming Cheng

Shenyang National Laboratory for Materials Science, 
Chinese Academy of Sciences, 
72 Wenhua Road, Shenyang, China, 110016 
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