[QE-developers] Hybrid meta-GGAs in QE

[Paolo Giannozzi]

Hybrid meta-GGA functionals are not currently implemented. I don't think 
it is difficult, but: hybrid functionals are computationally heavy, 
meta-GGAs are numerically unstable, the combination of the two may turn 
out to be unusable

Paolo

On 2/1/23 22:17, Aaron Kaplan wrote:
> 
> 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 <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fpipermail%2Fusers%2F2020-February%2F044020.html&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C7cd373ebff5a495b0c9508db0499f96c%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638108832246661391%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=bTaM7QPeh2%2FJZRnalrhZOGZIzCHQ%2F1lWf%2FsRYSYim0A%3D&reserved=0>), 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222