[Wien] plz help required

[Peter Blaha]

Why don't you "test" supercell and see what comes out.

R lattices will be converted into a 3x larger H cell by supercell.

And using this H cell, you can then add vacuum,..... as you want.

Am 22.02.2012 12:57, schrieb arqum hashmi:
> Dear Prof Blaha and Wien2k users,
>
> i am working on rhombohedral system and i want to do some surface calculation. is it possible in wien2k because in user guide they said that "If the target lattice is P, one can
> add some vacuum in each direction for surface slabs (or chains or isolated molecules) and also add a “top”-layer (repeat the atoms with z=0 at z=1)".
> So i want to ask is it possible in wien2k??????? and i f possible then how can i do it?????/
> just give me little bit hint about this.
>
> i will be very thankful.
>
> Thanks and Reagrds
> Arqum Hashmi
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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