[Re:01] Mixed valence state

Posted on : November 01, 2016 (Tue) 18:18:23

by Administrator

Dear Andrei,
yes, it is possible. In such cases, you have to use KKR-CPA and make a kind of alloy analogy for the mixed valence states. In the program, the core configuration is determined by subroutine "corcnf" and "chkcnf". You have to modify the data there and can get either 2+ or 3+ states. For the valence mixing, you need both 2+ and 3+. For this reason, you have to modify the program so as to deal with both the configuration simultaneously. This needs some work.

KKR admistrator