My Community

I understand that metaGGA and hybrid functionals are implemented within the generalised kohn-sham (gKS, A. Seidl et al, Phys. Rev. B 53, 3764 (1996)) scheme in VASP, which does PAW calculations. To my understanding, the gKS scheme can have several variants of implementation.

While I can find the references for the VASP PAW implementation for TPSS/revTPSS metaGGA (J. Sun et al, PRB 84, 035117 (2011)),
may I know if there is a reference paper/documentation for the specific implementation in VASP for SCAN?
or where in the VASP code can this information be found?

Thank you.
Alpin

In the documentation of the METAGGA tag, we mention several relevant references. The original paper by J. Sun was in fact realized within VASP so there is no additional paper specifically for VASP.
If you want to look into the code to see the details, please inspect metagga.F. The relevant subroutines are called VSCANx and VSCANc.