[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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