I'm trying to converge a dilute fcc alloy consisting of Cu and U, with the Uranium concentration at 0.01%, using Hubert Ebert's SPR-KKR program (https://www.ebert.cup.uni-muenchen.de/old/index.php?option=com_remository&Itemid=20&func=startdown&id=51&lang=de). 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.

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    $\begingroup$ The fairly new Material Modeling site may be of greater help. Heck, I'm broadly familiar with materials modeling (including alloy systems) yet had to look up CPA. $\endgroup$
    – Jon Custer
    Jun 12, 2020 at 12:26
  • $\begingroup$ Thank you, I shall edit to make it a bit clearer. $\endgroup$
    – LUPHYS
    Jun 12, 2020 at 13:26


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