[Wien] determining U and J in LDA+U

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.ac.be
Sat Dec 18 14:28:11 CET 2004


> 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




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