[Wien] A question about case.inc

[Wien2k User]

Thank you for your answer

I started a calculation with both configutation but that of:
Up                        Dn
.....                        ........
3, 2, 4                     3, 2, 2
3, -3, 2                    3, -3, 1


 the configutation works well but the first with the configuration
Up                        Dn
.....                        ........
3, 2, 4                     3, 2, 3
3, -3, 2                    3, -3, 0

stops with an error (devision on zero)

2017-03-24 3:16 GMT+01:00 Wien2k User <wien2k.user at gmail.com>:

> Dear 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); Do I have to set the following configuration?
> Up                        Dn
> .....                        ........
> 3, 2, 4                     3, 2, 3
> 3, -3, 2                    3, -3, 0
> Or;
>
> Up                           Dn
> .....                           ........
> 3, 2, 4                       3, 2, 2
> 3, -3, 2                      3, -3, 1
> Which is right?
>
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