[Wien] determining U and J in LDA+U

[Stefaan Cottenier]

> Hello.I want to apply the LDA+U method to a number of lanthanide
> metallic compounds. Could somebody please write me how I can choose
> (or calculate) the suitable values of U and J for each compound?

With AMF, U=0.6 Ry and J=0.06 seems to work nicely on the systems we 
tried. Lanthanides are rather free-atom-like, I don't expect these 
parameters to be too much dependent on the environment. Nevertheless, 
consider also other LDA+U flavours, and putting J to zero (while 
increasing U). See the instructions in the newest version of the UG.

Stefaan