[QE-developers] PAW for Meta-GGA Functionals and UPF Format Changes

[Kyle Bystrom]

Hello QE developers,

I noticed that Meta-GGA functionals in QE are currently only supported for
Norm-Conserving pseudopotentials, not USPP or PAW. I had seen previous
discussion saying that this is because Meta-GGAs are too numerically
unstable for PAW, but I was wondering if this might be changing now that
more stable functionals like r2SCAN have been developed. Are there any
plans to add capability to perform Meta-GGA calculations with PAW?
Relatedly, I was wondering if the major overhaul
<http://www.quantum-espresso.org/pseudopotentials/unified-pseudopotential-format>
of the UPF format mentioned on the website might include the ability to
store core kinetic energy density for use in Meta-GGAs.

Thank you,
Kyle
--
Kyle Bystrom
PhD Student, Applied Physics
Harvard School of Engineering and Applied Sciences
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