[Pw_forum] LDA+U inclusion of Hubbard U term on f and d electrons simultaneously

[Anna Garden]

Dear all,

We are trying to use LDA+U on a series of rare earth nitrides using Quantum Espresso. We have obtained the PAW datasets of Topsakal et al. (Comput. Mater. Sci., 95, 263-270 (2014)). In the same paper both U_f and U_d values (i.e. values for the Hubbard U term on f and d electrons) are suggested for many of the rare earths and we were wondering whether it is possible to include both U_f and U_d simultaneously. We are aware that this has been discusssed in previous posts and that a DFT+U+V was planned for implementation but we are unsure as to whether this has been released yet. Any information on this would be really helpful, thanks in advance.
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Anna Garden
Department of Chemistry
University of Otago
Dunedin
New Zealand