[Wien] films

[Peter Blaha]

WIEN2k uses always periodic boundary conditions, i.e. you have to create
a 3D supercell.
To study adsorption one creates a film (depending on your problem and the
necessary accuracy between 3 and 20 layers !!!) and adds sufficient
vacuum (typically between 20-40 bohr), so that the slabs are separated.
Now you can put a molecule onto the surface. (In most cases it is better
to keep inversion symmetry and put the molecule on both sides of the slab,
even when it means that you must increase the size of the vacuum to
avoid molecule-molecule interactions).

x supercell helps to generate the cells.

Igor Nechaev schrieb:
> Dear users,
> 
> Is it possible to model a film infinite in two dimensions using 
> supercell or we can deal only with restricted structures? If 
> construction of semi-infinite film is impossible, which way I should 
> follow to study adsorption process on surfaces?
> 
> Best regards,
> 
>    Igor Nechaev
> 
> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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