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.
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