I guess in plotting the real charge density you will not see too much, or it will be very difficult to find out what you really want to plot.
a) Selekct a certain k-point, most likely Gamma b) x lapw2 -qtl c) plot the partial charges inside each sphere for all the eigenvalues (individually) as function of the layer. (case.qtl) I imagine, with this you can find out which of the many states shows these quantum well beats. Once you have identified which eigenvalue it is, you may run x lapw2 for a small E-window to get the real charge density and plot it with lapw5. Am 13.01.2011 13:53, schrieb Bartosz Slomski: > Dear users, > > after performing band structure calculations on free-standing films, I would > like to plot the > electron density versus the layer-resolved thickness, to see the typical > quantum well beatings, such as known from the particle-in-a-box model. > > In the mailing list I couldnt find any hints on that, how to perform this. > > With best regards, > > Bartosz > > > > > Thanks, > > Bartosz > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------