[Pw_forum] question about the psi^2 projected on certain band.

胡树军 hushujun at mail.sdu.edu.cn
Thu Nov 1 03:54:44 CET 2007


Dear all,
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. 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?


                              Best wishes


                                             Shujun




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