[Wien] A question about case.inc

[Karel Vyborny]

... and by the way, how much different are the results in the two cases?

Best,

KV

--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Fri, 24 Mar 2017, Wien2k User wrote:

> 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?
> 
>