[QE-developers] Hybrid meta-GGAs in QE

[Aaron Kaplan]

Hello,

I'm a former student in John Perdew's group, currently working with Mike Klein, and one of the r2 SCAN developers.

I'm curious if it's possible to use hybrid meta-GGAs with PW in QE 7.1 - I've tried many variations of this calculation but a segfault is always thrown when the ACE EXX calculation starts.

I saw in the mail archives that PW in QE 6.* could not perform hybrid meta-GGA calculations (https://lists.quantum-espresso.org/pipermail/users/2020-February/044020.html), but am not sure if that still applies to QE 7.

I'll note a few other issues: it seems like LibXC's hybrid GGAs don't work either (e.g., the global hybrid of PBEsol, ID = 274), and newer versions of LibXC cannot be used because they removed identifiers like HYB_GGA_* and HYB_MGGA_* (e.g., in LibXC v. 6 and on, a hybrid GGA is identified as a GGA).

Best,
Aaron Kaplan
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