I'm trying to converge a dilute fcc alloy consisting of Cu and U, with the Uranium concentration at 0.01% and the lattice parameter of Cu, using Hubert Ebert's Spin Polarized Relativistic Korringa-Kohn-Rostoker (SPR-KKR) program.
However it seems that after one iteration the energy of the lower limit of the semi-core states shoots above the upper energy limit of the core states. This problem only started to arise when I introduced the valence of the Cu and U atoms as parameters. I set the valence of U as 12 and the valence of Cu as 10, but have also tried 1 for the Cu valence. I have tried lowering the energy range of my calculation but that also doesn't seem to work, now I'm stuck and I'm not sure what other troubleshooting options to do.