[QE-users] Hubbard U+V for a large system

[Andrii Shyichuk]

Dear Users,

I'm trying to run a DFT+U+V Hubbard parameters calculation (hp.x) on a 
system with 80 atoms.

SCF run is fine, file hp.x run gives:

Index of the second rotated atom=           0
      Error in routine symonpair (1):
      Out of bounds

How can the second rotated atom be zero?

My input is based on the YouTube "Tutorial on DFT+U+V using Quantum 
ESPRESSO (v6.7)".
The +U+V settings are:
                    lda_plus_u = .true.
               lda_plus_u_kind = 2
                  Hubbard_U(3) = 1d-10
              Hubbard_V(1,1,1) = 1d-10
              Hubbard_V(2,2,1) = 1d-10
              Hubbard_V(3,3,1) = 1d-10
              Hubbard_V(4,4,1) = 1d-10
              ...
              Hubbard_V(80,80,1) = 1d-10

Is it a bug, or is it just the question of some parameter tweaking?
I've already increased natx to 150.

Thank you.
Andrii Shyichuk, University of Wrocław.