[Wien] Using LSDA+U for CeO2/NiO system

[Craig Plaisance]

I am modeling a system consisting of a nickel monolayer adsorbed on an
oxygen surface of cerium oxide.  In order to treat the Ce(f) and Ni(d)
electrons appropriately, I know that I need to use an orbital dependent
potential, but I do not have any experience with using such methods.  My
goal is to determine the adsorption energies of catalytic reaction
intermediates so the most critical properties for me are the fermi level
and the positions of the Ni(d) bands.  Magnetic properties are of no
interest to me.  The main questions I have about using this method are:
 
1)  Which of the three LSDA+U methods would be best suited for
describing the Ce(f) and Ni(d) electrons?
 
2)  SO interaction will have negligilble effect on the properties that I
am interested in, but I have read that it is needed in order to converge
the SCF calculation when LSDA+U is used.  Should I include it for either
of the two types of electrons?
 
3)  From what I have read, the J value is not a very sensitive parameter
as long as it is between about 0.5 - 1.0 ryd.  Is the U parameter just
the Hubbard U that is used extensively in the literature and is the same
value used for all three of the LSDA+U methods?
 
Thanks in advance for the help.  I am a new Wien user, so if something I
said sounds wrong, then it probably is.
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