[Wien] Projected bulk bandstructure

[Peter Blaha]

You have to do this manually.

Plot the bulk bands in the desired plane/direction, but with different k-z values.
This should allow you to define the projections.

Am 04.04.2011 18:36, schrieb MingWenmei:
> Hi Pblaha,
> 
> Thank you so much for you immediate reply.
> I want to put together the slab band structure and corresponding bulk band structure, and then compare the two. If there appears some extra bands other than the 
> well-defined bulk bands, we may perceive these extra bands are closely related to the surface structure from the slab.
> Then my question is: how I do the 2D-projected bulk band structure, since in wien2k the available band structure plot is basically 3-D plot(in the sense you should specify 
> the k-points in (kx,ky,kz) form).
> 
> Thanks for sharing some experience.
> Wenmei Ming
> 
>  > Date: Mon, 4 Apr 2011 08:33:25 +0200
>  > From: pblaha at theochem.tuwien.ac.at
>  > To: wien at zeus.theochem.tuwien.ac.at
>  > Subject: Re: [Wien] Projected bulk bandstructure
>  >
>  > You would use the "fat band" representation and specify the surface atoms
>  > and s,p or d-character.
>  >! ;
>  > This will show you bands which have large character at the surface.
>  >
>  > As next step you repeat that for other atoms. The partial charges of a
>  > "surface state" decay rapidly into the bulk and the corresponding band
>  > should not have much (any) character of the central planes, while a
>  > "bulk" state usually is big every where or has some oszillations.
>  >
>  > Finally you may inspect the suspect surface state directly in the
>  > case.qtl file and check the decainig charges into the bulk (or even
>  > plot them as function of layers).
>  >
>  >
>  >
>  > Am 04.04.2011 03:48, schrieb MingWenmei:
>  > > Dear all,
>  > >
>  > > In order to get the surface state band structure from a slab calculation, I want to plot the bulk projected band structure for comparison. For example the surface of 
> interest is
>  > > (110), a very tedious way to get bulk projected band structure is first t! o discretize (001) direction with a quite small interval, then do a bu nch of bulk band 
> structure
>  > > calculations with the k-points in the first step, and finally overlap the band-structures obtained from steps with the shared k-point indices parallel to the surface.
>  > >
>  > > I am wondering there is! some other easier way for me to do that, or some program already implemented in Wien2k for this purpose?
>  > >
>  > > Thanks so much.
>  > > Wenmei Ming
>  > >
>  > >
>  > >
>  > > _______________________________________________
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>  >
>  > --
>  >
>  > P.Blaha
>  > --------------------------------------------------------------------------
>  > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>  > Phone: +43-1-58801-15671 FAX: +43-1-58801-1569! 8
>  > Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
>  > --------------------------------------------------------------------------
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> 
> 
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------