your problem looks to me suited for a Wannier decomposition of the band structure. Have a look at www.wannier.org It is interfaced with QE Stefano de Gironcoli -SISSA and DEMOCRITOS
Paolo Giannozzi wrote: > 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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
