[Wien] Need help for calculating Ueff

[Wien2k User]

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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