GGA: Difference between revisions
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|RP || || revised Perdew-Burke-Ernzerhof | |RP || || revised Perdew-Burke-Ernzerhof | ||
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|AM || ||AM05<ref name="armiento:prb:05"/><ref name="mattson:jcp:08"/><ref name="mattson:prb:09"/> | |AM || || AM05<ref name="armiento:prb:05"/><ref name="mattson:jcp:08"/><ref name="mattson:prb:09"/> | ||
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|HL || || Hendin Lundqvist | |||
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|CA || || Ceperley Alder | |||
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|PZ || || Ceperley Alder, parametrization of Perdew Zunger | |||
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|WI || || Wigner | |||
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|RP || || RPBE with Pade Approximation | |||
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|VW || || Vosko-Wilk-Nusair (VWN) | |||
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|B3 || || B3LYP (Joachim Paier), where LDA part is with VWN3-correlation | |||
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|PS || ||Perdew-Burke-Ernzerhof revised for solids (PBEsol)<ref name="perdew:prl:08"/> | |PS || ||Perdew-Burke-Ernzerhof revised for solids (PBEsol)<ref name="perdew:prl:08"/> | ||
Revision as of 11:41, 30 January 2017
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 CA Ceperley Alder PZ Ceperley Alder, parametrization of Perdew Zunger WI Wigner RP RPBE with Pade Approximation VW Vosko-Wilk-Nusair (VWN) B3 B3LYP (Joachim Paier), where LDA part is with VWN3-correlation PS Perdew-Burke-Ernzerhof revised for solids (PBEsol)[4]
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
- ↑ R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005).
- ↑ A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J.M. Wills, and T.R. Mattsson, J. Chem. Phys. 128, 084714 (2008).
- ↑ A. E. Mattsson and R. Armiento, Phys. Rev. B 79, 155101 (2009).
- ↑ 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).