Dear Gavin Abo; I agree with you regarding the calculation of Ueff using the method described in the following file http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
But according to Anisimov's paper , J=E3d'up'(n+0.5,n-0.5)- E3d' dn'(n+0.5,n-0.5) So we add an electron for the spin-up and we removed a electron for spin-dn and we calculate the difference Eup_3d-Edn3d for a one calculation that's what I did Is this correct? thank you in advance 2018-05-12 14:28 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > Dear Prof. Tran and WIEN2k users; > > I found in Anisimov's paper the following relation to calculate J > J=E3d'up'(n+0.5,n-0.5)- E3d'dn'(n+0.5,n-0.5) > but I think that the energy of the spin-up electrons is more stable > compared to that of Dn electrons and that's why I found a negative energy > (Do you think that this relationship is reversed?) or my reasoning is wrong > and I have to review my calculations? > > Thank you in advance > > 2018-05-11 18:47 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: > >> Thank you very much >> >> 2018-05-11 16:09 GMT+02:00 Wien2k User <wien2k.u...@gmail.com>: >> >>> Dear Prof. P. BLAHA and WIEN2k users; >>> >>> I want to estimate the effective value of Hubbard term "Ueff=U-J" >>> >>> Can the Hund's Exchange parameter (J) be negative? >>> >>> Thank you very much. >>> >> >> >
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