[Wien] Projection of Wavefunctions on bessel plane

[Peter Blaha]

In wien2k this is very simple.  You plot bandstructures with "fat bands" 
and use the partial charges (qtl) to find out the character of each band 
(state).

Once you found in interesting looking state you can look directly in the 
partial charges of this state (case.qtl file).

A surface state is a state which has its charge predominantly at the 
surface-layer atoms and contributions from subsurface layers decay 
rapidly.  (A bulk state will have contributions from "bulk-like" atoms, 
often with oscillatory behavior as this corresponds to a certain 
k-perpendicular state.

On 03/20/2013 06:30 PM, محمد ارشد فرحان wrote:
> Dear Wien users/developers,
> hi,
> i'm trying to figure out bands arising from surface states in the band
> structure of a slab geometry.
> one method reported in http://iopscience.iop.org/0953-8984/24/3/035502
> using VASP code is by projecting the wave function on top/bottom
> plane/layer of the unit cell (slab)
> can any body suggest me how can i do it in Wien2k.
> Regards,
>
> --
> *_M.Arshad Farhan_*
> Dept of Chemistry,
> Pohang Univ of Sci & Tech
> Pohang, Republic of Korea
>
>
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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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Email: blaha at theochem.tuwien.ac.at    WWW: 
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