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, ???? ???? ????? 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 > > > _______________________________________________ > 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: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------