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

[Stefano de Gironcoli]

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 , 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
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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