[Wien] Hubbard U and mBJ

[tran at theochem.tuwien.ac.at]

Hi,

these are papers on mBJ+U:
http://dx.doi.org/10.1063/1.4798706
http://dx.doi.org/10.1063/1.4828864

Very often, the procedure is to adjust U until the
desired results are obtained.

F. Tran

On Fri, 1 May 2015, delamora wrote:

> 
> Sorry for this question, it has been answered before;
> 
> --------- (2/22/2012)
> 
> So most likely mBJ + U gives the better solution, but probably the U  should be smaller than in LDA+U, because mBJ already shifts the  f-states a bit.
> 
> --------
> 
> but I am still confused, in GW and DMFT calculations the Hubbard U is still a parameter, so; 
> 
> Does the mBJ needs a not precisely  known parameter?
> 
>     Saludos
> 
>             Pablo
> 
> ________________________________________________________________________________________________________________________________________________________________
>  
> 
> Dear P Blaha and F Tran,
> 
> I would like to ask if with the
> 
>         modified Becke Johnson potential
> 
> one should use the Hubbard U?
> 
> 
>         Saludos
> 
> 
>                 Pablo
> 
> 
> 
>