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

[Paolo Giannozzi]

On Nov 1, 2007, at 3:54 , 胡树军 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
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222