[Pw_forum] Fwd: Full LDA+U calculation on orbitals with different orbital angular momentum l

[Mehmet Topsakal]

Dear Simone,

WIEN2k allows using U&J for d and f simultaneously.

Bests.
On Jun 4, 2014 5:31 PM, "simone marocchi" <simone.roz at gmail.com> wrote:

> Dear QE users,
>                I am studying an organic complex with rare earth
> metals (only collinear case, without spin-orbit coupling at the moment).
> Some articles, as for example:
>
> PRB 75, 045114 (2007)
> ACS Nano, 2014, 8 (5), pp 4662–4671
>
> indicate that for a correct description of the rare-earth compounds
> could be necessary to apply the Hubbard-U corrections both on the f and
> d electrons of the same atom. If I have understood correctly, now the pw.x
> code can apply
> the Hubbard correction only on the electrons with the maximum l of each
> atomic species (for example, in the rare-earths case the f electrons)
>
> In my output is written the line
>
> "full LDA+U calculation, Hubbard_lmax = 3"
>
> I would like to know if it is possible to modify the code in order to
> enable the Hubbard corrections separately, both on the d and f electrons
> (with different values of U and J, overall 4 parameters).
>
> Approximately, how much effort would require such change ?
>
>
> Thanks for any help,
> Regards
>
> --
> Simone Marocchi
>
> S3 Center, Istituto Nanoscienze, CNR
> via Campi 213/A, 41125, Modena, Italy
> Tel: +39 0592055585;  Skype: jacobi84
> URL: http://www.nano.cnr.it
>
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