[QE-users] HP code not recognizing DFT+U is active
a.pramos
a.pramos at alumnos.upm.es
Thu Jan 12 04:53:26 CET 2023
Dear all,
I'm calculating the U and V parameters for Ni(OH)2 in QE 7.1. Due to the
complex state of this layered compound, I want to calculate them for
Ni-3d and Ni-4s orbitals.
First of all, when including a V parameter in the SCF run between both
Ni-3d - O-2p and and Ni-4s - O-2p pairs, the SCF code will not run. When
deleting these interactions, and accounting only for the U paramter for
Ni-3d and Ni-4s, as in the input I attach, the SCF will be completed
smoothly but the hp code won't recognize DFT+U is active. I attach you
the inputs of the SCF and HP, as well as the output of HP with the
error.
Best regards,
Álvaro
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