[Pw_forum] DOS problem

[Cyrille Barreteau]

Dear Mohen Modarresi,
If you want to determine the parameters (hopping integrals and onsite 
elements) of a tight-binding model you should rather try to fit the 
ab-initio band structure
than the total dos since there is much more information in the E(k) 
relation.
cyrille

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mohsen modaresi wrote:

> Thanks for your answers.
> I have a question that it might not crelated to Q. E
> Is it true to fit DOS which had been calculated with a tight 
> binding model with DFT one to get the parameters in the tight binding 
> model?
> Thanks for your help
>  
> Mohen Modarresi
> On Tue, Sep 7, 2010 at 3:01 PM, Mighfar Imam <mighfar at jncasr.ac.in 
> <mailto:mighfar at jncasr.ac.in>> wrote:
>
>     dos.x does it for the whole system (i.e. unit
>     cell). projwfc.x can do it for the individual
>     atoms or their electronic states.
>
>     -Mighfar Imam
>     JNCASR, Bangalore.
>
>     > Dear all,
>     >  "dos.x" calculate "density of state per unit
>     > cell" or "density of state per
>     > site (atom)"?
>     > Thanks for your reply
>     > Mohsen Modarresi
>     > Ferdowsi University
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