GGA

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Revision as of 09:54, 2 February 2017 by Karsai (talk | contribs)

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:

91 Perdew -Wang 91
PE Perdew-Burke-Ernzerhof
RP revised Perdew-Burke-Ernzerhof
AM AM05[1][2][3]
HL Hendin-Lundqvist[4]
CA Ceperley-Alder[5]
PZ Ceperley-Alder, parametrization of Perdew-Zunger[6]
WI Wigner[7]
RP RPBE with Pade Approximation[8]
VW Vosko-Wilk-Nusair[9] (VWN)
B3 B3LYP[10] (Joachim Paier), where LDA part is with VWN3-correlation
B5 B3LYP (Joachim Paier), where LDA part is with VWN5-correlation
BF BEEF, xc (with libbeef)
CO no exchange-correlation
PS Perdew-Burke-Ernzerhof revised for solids (PBEsol)[11]

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


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