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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