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Description
The total energies calculated using QE and QE-SIRIUS when the Hubbard U & V values are non-zero are different:
QE ! total energy = -373.24928416 Ry
QE-SIRIUS ! total energy = -370.86624286 Ry
I'm using the input file of example10 (LiCoO2, non-magnetic insulator) as found in q-e/HP/examples https://gitlab.com/QEF/q-e/-/tree/develop/HP/examples.
The Hubbard U & V parameters are both changed from 0.0001 to 3.0
HUBBARD {ortho-atomic}
U Co-3d 3.0
V Co-3d O-2p 1 2 3.0
The input file, pseudopotentials, execution script and output files are available here: non_zero_U_V.zip
The version of QE used is 7.1
QE-SIRIUS was installed via spack so the branch used is q-e-sirius@develop-ristretto and sirius@develop.
The output files contain the exact commit hashes of the executables used.
For comparison, if the U & V values are not changed and thus example10 runs as provided (U, V = 0.0001), then QE and QE-SIRIUS calculate total energies as below:
QE ! total energy = -373.36904960 Ry
QE-SIRIUS ! total energy = -373.36894085 Ry