[Pw_forum] Projected DOS

[Gabriele Sclauzero]

Dear Yongduo Liu,

刘永铎 wrote:
> Dear all
> 
> 
>       Does any body know what is the setting of Wigner Seitz radii in 
> the DOS projection/?  

I don't think there is such parameter in the program which computes Projected DOS 
(projwfc.x), since it uses atomic wavefunctions to build the projections. These 
wavefunctions extend over the whole space (although, for practical purposes, they may be 
considered to be vanishing far enough from the atom - and its periodic replicas - on which 
they are centered), hence the overlap between a KS eigenstate and an atomic wavefunction 
is computed by integrating their product over the whole unit-cell.

Regards,

GS

>       What is the default value and how to reset it?
> 
> 
>       Thanks very much!
> 
> 
> Yongduo Liu
> 
> Materials Science & Engineering
> University of California, Los Angeles
> /
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