[Wien] Fundamental question on constraint dft calculation of effective U by Madsen and Novak

[Dat Do]

Dear wien2k(ers),
I'm using method suggest by Madsen and Novak  (MN)
(http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf) to calculate the
effective U. I reproduced their results. However I have some fundamental
(and maybe naive) question:

1. In the Anisimov paper (cited by MN), they use m, s representation in
which on
state is defined by |{mi,si}>. However in wien2k, the core states are
treated
relativistically, hence, the s is not a good quantum number anymore.
Is the energy that we obtained from wien2k equivalent to the one used in
Anisimov's paper?

2. In order to get 4.5 spin up, MN suggested to modify the case.inc to
include the d
states of Ni as follow:
Ni.incup_+.50
7   1.00
1,-1,2
2,-1,2
2, 1,2
2,-2,4
3,-1,2
3, 2,4      <== 3d4
3,-3,5     <== 3d5

How does wien2k interpret this input to get 4.5 spin up?

Thanks in advance
------
Dat Thanh Do
Graduate student,
Physics and Astronomy Department, Michigan State University,
East Lansing, Michigan, 48824, US.
Email: dodat at msu.edu
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