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

[Giuseppe Mattioli]

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 <annagarden at gmail.com>:

> 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
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GIUSEPPE MATTIOLI
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