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<div>Hi Pblaha,</div><div><br></div>Thank you so much for you immediate reply.<div>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.</div><div>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).</div><div><br></div><div>Thanks for sharing some experience.</div><div>Wenmei Ming<br><div><br>> Date: Mon, 4 Apr 2011 08:33:25 +0200<br>> From: pblaha@theochem.tuwien.ac.at<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] Projected bulk bandstructure<br>> <br>> You would use the "fat band" representation and specify the surface atoms<br>> and s,p or d-character.<br>>!
; <br>> This will show you bands which have large character at the surface.<br>> <br>> As next step you repeat that for other atoms. The partial charges of a<br>> "surface state" decay rapidly into the bulk and the corresponding band<br>> should not have much (any) character of the central planes, while a<br>> "bulk" state usually is big every where or has some oszillations.<br>> <br>> Finally you may inspect the suspect surface state directly in the<br>> case.qtl file and check the decainig charges into the bulk (or even<br>> plot them as function of layers).<br>> <br>> <br>> <br>> Am 04.04.2011 03:48, schrieb MingWenmei:<br>> > Dear all,<br>> > <br>> > 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 <br>> > (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 <br>> > 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.<br>> > <br>> > I am wondering there is! some other easier way for me to do that, or some program already implemented in Wien2k for this purpose?<br>> > <br>> > Thanks so much.<br>> > Wenmei Ming<br>> > <br>> > <br>> > <br>> > _______________________________________________<br>> > Wien mailing list<br>> > Wien@zeus.theochem.tuwien.ac.at<br>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> <br>> -- <br>> <br>> P.Blaha<br>> --------------------------------------------------------------------------<br>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>> Phone: +43-1-58801-15671 FAX: +43-1-58801-1569!
8<br>> Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<br>> --------------------------------------------------------------------------<br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></div></div> </body>
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