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 > > > > > > > > > > > > _______________________________________________ > > > Wien mailing list > > > Wien at zeus.theochem.tuwien.ac.at > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > -- > > > > 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/ > > -------------------------------------------------------------------------- > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- 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 -----------------------------------------