[Wien] structure optimization using LAD+U

[hpang@lzu.edu.cn]

Dear all,

I am working on the magnetic properties of rare earth–iron compounds. I have a question in structure optimization. 
How to set the U and J parameters when using LDA+U method, since U and J can’t be calculated by ab initio way? So I just set U=J=0. If it is reasonable, then is it necessary to runsp_lapw with ‘–orb’?

Best wishes,
     
H.Pang