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

[simone marocchi]

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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