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scf total energy when U+V are non-zero is different between QE and QE+SIRIUS #774

@gsavva

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@gsavva

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

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