[Pw_forum] LDA+U calculations to get U and J

[Gianluca Giovannetti]

Dear All,

i would like to calculate the U and J for a given material Fe based.
I can do LDA+U calculations without problems is such system using PW.

The paper "Phys. Rev. B 71, 035105 (2005)" well explains how to calculate
the parameter U.
i have however troubles in setting the input files to do the calculations.
could some examples be provided?

I have also another question.

In the current distribution of PW in the directory PP there is a file
wannier_ham.f90.
I believe it is referring to the paper:

http://xxx.lanl.gov/pdf/0801.3500

The subroutines are reading wfs and eigenvalues of a given self-consistent
calculation and they calculate the Hamiltonian in Wannier basis set.
This gives the possibility to calculate on-site energy of given d states.
If now we change the occupancy at a given site by the flag Hubbard_alpha()
and we recalculate the Hamiltonian in Wannier basis set for such
self-consistent calculation, the variation of eigenvalues respect to the
occupations should give the U and J parameters.
Is this correct?
Is this the procedure used in the mentioned paper?

thank you.

cheers,

Gianluca
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