[Wien] Hubbard U and mBJ

[delamora]

Professor Tran,
        Thank you very much.

            Pablo de la Mora
________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at>
Enviado: sábado, 2 de mayo de 2015 02:28 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Hubbard U and mBJ

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
>
>
>
>