Dear Prof. Blaha and Wien2k users,
I want to estimate Ueff for the Mn atom (3d5) using the method described by Georg K. H. Madsen and Pavel Novak For E3d (+ 1 / 2e) (I have no problem) and configuration is; Up Dn ..... ........ 3, 2, 4 3, 2, 4 3, -3, 2 3, -3, 1 But for E3d (- 1 / 2e) I started a calculation with diffrents configutation but I found different results so which one is right: Up Dn ..... ........ 3, 2, 4 3, 2, 2 ===> Ueff=5.51 eV 3, -3, 2 3, -3, 1 Up Dn ..... ........ 3, 2, 3 3, 2, 4 ===> Ueff= 4.67 eV 3, -3,1 3, -3, 1 Up Dn ..... ........ 3, 2, 4 3, 2, 3 ===> Ueff=5.14 eV 3, -3, 1 3, -3, 1 the configutation Up Dn ..... ........ 3, 2, 4 3, 2, 3 3, -3, 2 3, -3, 0 stops with an error (devision on zero
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