Hi,
To my knowledge there is no simple AND reliable way to calculate U and J
(except tuning the values until agreement with experiment is reached).
F. Tran
On Wed, 15 Apr 2015, delamora wrote:
Dear WIEN2k community,
I am interested in evaluating the Hubbard U and sometime ago I tried;
WIEN2k-Textbooks:
Notes about constraint LDA calculations to determine U
by G. Madsen and P. Novak (not updated)
but I did not get very good results, U was very small,
Now I found;
Vaugier, Jiang and Biermann PRB 86, 165105 (2012)
where they evaluate the
Hubbard U and Hund exchange J
but it seems that the programs to do this are not of public domain yet.
Does anyone know if there is a simple way to evaluate these constants?
Saludos
Pablo de la Mora
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