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. ________
Anna Garden Department of Chemistry University of Otago Dunedin New Zealand _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
