GGA

GGA = 91 | PE | RP | PS | AM
Default: GGA = type of exchange-correlation in accordance with the POTCAR file

Description: GGA specifies the type of generalized-gradient-approximation one wishes to use.

This tag was added to perform GGA calculation with pseudopotentials generated with conventional LDA reference configurations.

Possible options are:

PB		Perdew-Becke
PE		Perdew-Burke-Ernzerhof
PS		Perdew-Burke-Ernzerhof revised for solids (PBEsol)^[1]
PW		Perdew-Wang 86
PZ		Ceperley Alder with the parametrization of Perdew Zunger
RP		revised Perdew-Burke-Ernzerhof
VW		Vosko-Wilk-Nusair
WI		Wigner

The tags AM (AM05) and PS (PBEsol) are only supported by VASP.5.X. The AM05 functional and the PBEsol functional are constructed using different principles, but both aim at a decent description of yellium surface energies. In practice, they yield quite similar results for most materials. Both are available for spin polarized calculations.

References

↑ J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008).

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Contents

[perdew:prl:08-1] J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008).

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