[Wien] unscreened hubbard parameter U

Amene Nouri a.nourmohammadi at yahoo.com
Sun Apr 11 12:21:08 CEST 2010


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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