[Pw_forum] U

[Giuseppe Mattioli]

I suggest you to reoptimize the lattice parameters. You could find quite 
different results with respect to the LDA or GGA results.

Giuseppe


On Monday 06 July 2009 10:06:13 ali kazempour wrote:
> Dear all
> I want to study the effect of U(habburd parameter on band gap). According
> to method described in coccocini phd thesis , we are able to obtain U by
> setting alpha to different values and   the difference in the slope of ns
> Vs. alpha and ns0 Vs. alpha0  is U parameter. My question is : Do I
> Optimize the lattice constant After obtaining U from above procedure or
> not? Does above method works for any bulk material that have d orbital? Ali
> Kazempour
>
> Physics department, Isfahan University of Technology
>
> 84156 Isfahan, Iran.            Tel-1:  +98 311 391 3733
>
> Fax: +98 311 391 2376      Tel-2:  +98 311 391 2375

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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