[Wien] unscreened hubbard parameter U

[Pavel Novak]

Unscreened U as well as other unscreened Slater integrals are calculated 
in WIEN2k when using the hybrid functionals (runsp_lapw -eece, UG p. 47). 
You'll find the values in outputs.

Regards
Pavel Novak

On Sun, 11 Apr 2010, Amene Nouri wrote:

> Hello WIEN2k users
> I have a question about using the method introduced by Madsen and Novak for calculation hubbard parameter of LDA+U. Do you think it is correct to calculate unscreened atomic U?
> I used this method by using supercells with 20 bohr lattice constant. The result that I found is one order of magnitude smaller than what I expected. For example I found it 4.5 eV for Fe but the correct one is 24 ev.
> Do you have any suggestion?
> Thanks in advance
>
>
>
>
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