Paul R. C. Kent comments

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                                            Paul R. C. Kent

fixed upfs for all current elements

Note to ourselves to revisit if this is safe to merge.

Orbital Occupancy Discrepancies in Cu and Ag Pseudopotentials

As part of https://github.com/QMCPACK/pseudopotentiallibrary/issues/89 , the UPF files are going to be regenerated. We should check/retest then.

Fix occasional optimizer failure.

Test this please

Fix occasional optimizer failure.

Very interesting! Thanks Mark. Can you describe the situation that triggered this?

Fix occasional optimizer failure.

Test this please

Fix occasional optimizer failure.

Test this please

Nexus: added capability to run self-consistent DFT+U+V in QE > 7.1

Wondering if there is anything holding back merging this? QE 7.3 was out on 9 January 2024. Any issues? Does this PR also mean that the current DFT+U format is...

Nexus: added capability to run self-consistent DFT+U+V in QE > 7.1

Test this please

Nexus: added capability to run self-consistent DFT+U+V in QE > 7.1

Test this please

Nexus: added capability to run self-consistent DFT+U+V in QE > 7.1

Test this please