[Wien] LDA+U for 5f electron system

[Islam, Md]

Dear wien2k user,
 
      I am trying to apply LDA+U (SIC) method to obtain the ground state energy of a 5f electron system with an anti-ferromagnetic arrangement. For lower values of U, say 1eV or 1.5 eV, scf cycle does converge but if I use U = 3eV or 2.5 eV, some of the data points do not converge even after running few hundred cycles, making it difficult to find lowest energy configuration. I am wondering if anyone else have faced similar non-convergence problem with LDA+U method. Any comment will be appreciated.
 
 
Thanks,
Fhokrul  
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