[Wien] [SPAM?] AFM calculations of TM doped ZnS

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Mr Stefaan,

  I am sorry that I have not described the case clear.

First, I calculate V-doped ZnS in ferromagnetic model. So I 
construct supercell(2*2*2), replace one Zn by V. I think that is ferromagnetic model.
I want to calculate the energy of V-doped ZnS in antiferromagnetic model to make sure
wherther the ferromagnetic model is stable or not( to compare the energy of FM and AFM).
So I construct another supercell(4*2*2) for the AFM calculation ( with one V up , the other down). 
The problem is that I see 128 atoms in this case (8 V, 56 Zn, 64 S). That is too huge to calculate. 
In the 2*2*2 supercell I just see 16 atoms( 1V 7 Zn 8 S).

  My question is what is wrong above and what should do the AFM calculation of V doped ZnS.

  Thank you very much.
                                         Li Haiming
                                         2006-10-12

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Haiming Li
Beijing Synchrotron Radiation Facility
Institute of High Energy Physics
Chinese Academy of Sciences
19 Yu Quan Lu, 100049 Beijing, P.R. China
Tel: +86 10 8823 3052 ； +86 135 8190 2824                
E-mail:lihm at ihep.ac.cn
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