Dear Anna AFAIK the DFT+U+V has not been implemented yet in the main trunk of QE. The same holds for the "generalized" Hubbard approach known as ACBN0 pseudo-hybrid functional (PRX 5, 011006 (2015)), which would be suitable for your purpose. I would be very glad, like you, to know more on these subjects from developers... :-) HTH Giuseppe
Quoting Anna Garden <[email protected]>: > 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
