On Nov 1, 2007, at 3:54 , ??? wrote: > During the post-process, psi^2 projected on a certain band is > necessary for us. > However, pp.x with plot_num=7 gives such image on gamma point only.
are you sure? I don't think so > My question is: if a certain band is much localized (such as the 3d > states > in some transition metal oxide or localized donor states in the > semiconductor > gap), does psi^2 on gamma represent the spatial charge distribution > of the > whole localized band? for a narrow band formed by localised states, I expect that \psi^2 doesn't change much along the band Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
