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

[Peter Blaha]

For core states we do some "naive" approximation (which is usually ok):

Although we have a fully relativistic description with j as quantum numbers (and
as you say, s is NOT a good q.n.), we neglect this fact and perform
two independent calculations, one in the spin-up and the other one in
the spin-dn potential. Each of the resulting states will be occupied only
by half and "count" as spin-up" or dn state, respectively.

Thus an input with 9 d-electrons gives you "4.5" spin-up electrons.

Am 06.05.2011 22:25, schrieb 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 <mailto:dodat at msu.edu>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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