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

[Stefaan Cottenier]

> 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.

There is not a unique answer to this. For every case where LDA+U is
appropriate, there is a suitable window of U,J-values, and every value
within this window is fine. If you are new to this, than it's best to look
in the literature what other people have been using for your compound.

Stefaan