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

[Peter Blaha]

Stay in the 2x2x2 supercell, but change F to B (32) or P (64 atoms)

李海铭 schrieb:
> 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
> 
> -----------------------
> 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
> --
> USTC Alumni Email System 
> 
> _______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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