Another neat way of answering your question is to compare |psi (Gamma,r)|^2 with the local density of states integrated from just below to just above the edges of your localized band. I am sure that this kind of calculation has been done many times by people using Quantum ESPRESSO. I am not sure whether or not a ready-to-use tool is included in the QE distribution, though. Others may know more about this in this forum.
Cheers - Stefano Baroni On Nov 2, 2007, at 12:03 AM, Stefano de Gironcoli wrote: > 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 >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071102/25a0697c/attachment-0001.htm
