[Wien] how to choose the values of U and J in LDA+U

[Sherif Yehia]

Dear Yushan

In UG 0.59 and 0.07 are for NiO so I caught this from
one of the  references " In the LDA+U U & J have no
rigorous definition in a solid. In an atom one way to
define U & J via the derivatives of the energy of the
atomic level with respect to their occupancies"
it depends d or f orbit (both are difficult so good
luck)
Please look at 

V. I. Solovyev ,O Gunnarsson Phy. Rev. B34 7570
(1991).

working with WIEN2k_04 please be aware of the option
-orbdu this will take care of the cross term they
should be different than -orb. there is also "orbc"
which I still don't know how it work with orb in
LDA+U.  

regards
Sherif


--- Yushan Wang <wys at UDel.Edu> wrote:
> 
> hi, Dear users,
> who know how to choose the proper values of U and J
> in the LDA+U
> calculatiojn. IN
> our UG, they set as o.59 and o.o7, respectively. I
> am not sure if they are
> suitable to all kind of calculations, such as in 3d
> and 4f calculations.
> 
> yushan
> 
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