Hi all, I'm interested in doing DFT+U calculations on the rare earth mono-nitride GdN. The most successful calculations in the past have used multiple Hubbard U terms (U_f and U_d) on the 4f and 5d electron channels on the Gd ion. This has been done before using QE (Comput. Mater. Sci 95 (2014) 263-270).
I suspect that in v6.6 this may now be possible in the stable branch via an onsite Hubbard V term on both the standard and background orbitals? The pw.x input guide gives that Hubbard_V(na,na,k) will be the onsite Hubbard interaction. After setting the appropriate values for the background n, l and occupations of Gd in: Modules/set_hubbard_l.f90 Modules/set_hubbard_n.f90 PW/src/tabd.f90 and increasing sc_size = 3 in Modules/parameters.f90 and compiling the code, I've used the following in the &SYSTEM block: lda_plus_u=.true. lda_plus_u_kind=2 Hubbard_V(1,1,1)=a Hubbard_V(1,1,3)=b I guess there will now be two Hubbard terms on that atom at side na, on the standard and background orbitals. However, I find the following error: Error in routine init_lda_plus_u (1): lda_plus_u calculation but Hubbard_l not set Any help is appreciated, I'm running QE 6.6 on Ubuntu 20.04. Thanks Will Hewett Postdoctoral Researcher Victoria University of Wellington New Zealand
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