[Wien] A question about case.inc

Wien2k User wien2k.user at gmail.com
Fri Mar 24 03:16:10 CET 2017


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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