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

[Stefaan Cottenier]

1) about your first question: please tell us first which atom you want
to have antiferromagnetic with respect to which other atom.

2) second question: Apparently there are no internal positions to
optimize in the small cell (only the lattice constants can be
optimized). After introduction of your V impurity, however, there will
be many atoms that are allowed by symmetry to move.

Stefaan

> Dear WIEN users,
>
> I have some questions about AFM calculations of TM doped ZnS.
>
> I first construct a struct file like this:
>
> Space group: F43m
>
> Coordinate: Zn(0, 0, 0) S(0.25, 0.25, 0.25)
>
> Then I construct a 2*2*2 supercell based on the origin struct file,
> and replace one Zn by V.
>
> Then I see 16 atoms, 1 V 7 Zn and 8 S in the supercell.
>
> I want to apply AFM calculations, so I construct a 4*2*2 supercell.
> Then I see 128 atoms,
>
> 8 V 56 Zn and 64 S. That is too large to perform calculations.
>
> So I want to ask what is the problem above. If I apply AFM
> calculations on V doped ZnS,
>
> what should I do?
>
> Another question is that the optimization of V doped ZnS. In the cell,
> a=b=c, metal atom stay
>
> On (0, 0, 0) , S stay on (0.25, 0.25, 0.25), how can I apply
> optimization on it?
>
> Thank you very much.
>
> Haiming Li
>
> 2006-10-12
>
> --------------------
> Haiming Li
> Beijing Synchrotron Radiation Facility
> Institute of High Energy Physics
> Chinese Academy of Sciences
> 19 Yu Quan Lu, 100039 Beijing, P.R. China
> Tel: +86 10 8823 3052 ； +86 135 8190 2824
> E-mail:lihm at ihep.ac.cn
>
>
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