Bugfix in DFPT+U: the array wgg is real, not complex. (!218) · Merge requests · QEF - Quantum ESPRESSO Foundation / q-e

The source project of this merge request has been removed.

Iurii Timrov requested to merge (removed):bugfix_DFPT_plus_U into develop Nov 23, 2018

This bug was mistakenly introduced during the porting of DFPT+U from QE 5.0.2 to the latest QE. Interestingly, this stupid bug was found only when computing phonons+U for bulk Fe using Fe.pbe-spn-rrkjus_psl.0.2.1.UPF (the bug did not show up when using e.g. fe_pbe_v1.5.uspp.F.UPF). The benchmark was done with the frozen phonon approach using phonopy. Moreover, in other tests (for bulk Si, Al, Ni) this bug also did not show up.

Bugfix in DFPT+U: the array wgg is real, not complex.

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