Converging the potential of a dilute binary alloy system using the Coherent Potential Approximation. What troubleshooting options could I take?

Matter Modeling Asked by LUPHYS on December 16, 2021

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.

One Answer

I managed to get the converged U$_{0.01}$Cu$_{0.99}$ potential by converging a pure Uranium potential in a Cu lattice. Then by increasing the concentration of Cu and using the old converged potential as a starting potential you can increase the concentration of Cu in steps until finally reaching a converged U$_{0.01}$Cu$_{0.99}$ potential. This is a good method to try in any binary alloy system if you have a point that doesn't seem to converge.

Answered by LUPHYS on December 16, 2021

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