[Wien] LDA+U with frozen d-shell

[Pavel Novak]

Dear Alessandro,

answer is no - lapwdm works with the valence functions only. You could,
however, circumvent lapwdm by writing the density matrix by hand i.e.
decide 'the best' occupation of your |l,m> states.

Regards
Pavel Novak

_________________________________________________
Dr. Pavel Novak
Department of Magnetism and Superconductivity
Institute of Physics AS CR
Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
tel: +420 2 20 318 532
e-mail: novakp at fzu.cz

On Wed, 8 Feb 2006, Alessandro Mirone wrote:

> Dear Wien community
>
>      does the program lapwdm for the density matrix
> account also for frozen orbitals?
>
> In other words I would like to know if  , converging
> to a solution of the SCF problem with a frozen shell
> and then calculating unfrozen eigenvectors in the potential
> of the frozen problem, the frozen field has the U correction
> of the frozen shell which acts on the unfrozen vector
>
> Best regards
>
>                   Alessandro Mirone
>
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