Friday, 5 November 2021

How to include PBEsol in VASP calculation?

In VASP calculation, the exchange-correlation is defined by the pseudopotential used. To select the specific type of exchange-correlation, use GGA=TAG.

VASP provides follwing GGA functionals.

GGA = 91 | PE | RP | PS | AM

To include PBEsol in your calculation, just use PBE PAW potentials. Then, in the INCAR file, use:

GGA = PS   (for PBEsol)
GGA =         (for AM05)

Also note that the tags AM (AM05) and PS (PBEsol) are only supported by VASP.5.X.


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