A. (n+1)/2 spin up electrons, n/2 spin down electrons B. (n+1)/2 spin up electrons, n/2-1 spin down electrons. However, for Ti3+, n=1, then n/2-1<0 in case of B! Surely I can not set a negative value in case.incdn file. So what is wrong? Is my understanding of this method incorrect? How to solve this problem? Thank you. Best Regards, Hongjun Xiang