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.
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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