[Wien] About the occupation of atoms!!

[bluemoon]

Dear All,

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).

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.

Can the calculated method only deal with the full occupation (1.0)?

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.

I want to know if anybody has done such job by Wien2K. And I will be grateful if anybody gives me some advice.
Best wishes!
Guangming Cheng

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