Muchas gracias, Jose! One less thing to worry about on exploration
studies (although I have already performed them - it'll save me the
work of analyzing all the data, though :) )...
Marcos
On Wed, Jan 13, 2010 at 8:53 PM, Jose A. Torres
<jose.torres.alo...@uam.es> wrote:
> Dear Marcos:
>
> I have confirmed with the developer of that
> part (Daniel Sanchez) and his answer is:
>
> Yes, the same Ueff will give the same final
> results. The current implementation follows
> the work of Dudarev et. al. The plan is to
> change it for a more rigorous implementation
> in a future, though.
>
> Yours,
>
> --
> Jose A. Torres, Ph.D.
> Manager of the SIESTA Software
> tel: +34 914973805
>
> from Marcos Veríssimo Alves <marcos.verissimo.al...@gmail.com>
> reply-to siesta-l@uam.es
> to siesta-l@uam.es
> date Thu, Jan 7, 2010 at 4:21 PM
> subject [SIESTA-L] Doubt on LDA+U
>
> Hi all,
>
> I have a doubt on the LDA+U implementation in siesta, more
> specifically on the definition of U and J.
>
> The siesta LDA+U manual states that "although the input allows to
> define independent values of the U and J parameters for each atomic
> shell, in the actual calculation the two parameters are combined to
> produce an effective Coulomb repulsion U_{eff}=U-J. U_{eff} is the
> parameter actually used in the calculation for the time being.". Now,
> does that really mean what it seems to imply, namely that any
> combination of U and J that produces a given U_{eff} will give me the
> same final results? For example, if I want my U_{eff} to be 1.0 eV,
> then U=0.6, J=0.4 and U=1.4 and J=-0.4 will give me the same final
> results?
>
> Cheers,
>
> Marcos
>
> --
>
>
