GGA: Difference between revisions
No edit summary |
No edit summary |
||
| Line 29: | Line 29: | ||
|PZ || || Ceperley-Alder, parametrization of Perdew-Zunger<ref name="perdewzunger1981"/> | |PZ || || Ceperley-Alder, parametrization of Perdew-Zunger<ref name="perdewzunger1981"/> | ||
|- | |- | ||
|WI || || Wigner | |WI || || Wigner<ref name="wigner1937"/> | ||
|- | |- | ||
|RP || || RPBE with Pade Approximation | |RP || || RPBE with Pade Approximation<ref name="hammer1999"/> | ||
|- | |- | ||
|VW || || Vosko-Wilk-Nusair (VWN) | |VW || || Vosko-Wilk-Nusair (VWN) | ||
| Line 51: | Line 51: | ||
<ref name="ceperley1980">[http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.45.566 D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).]</ref> | <ref name="ceperley1980">[http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.45.566 D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).]</ref> | ||
<ref name="perdewzunger1981">[http://journals.aps.org/prb/abstract/10.1103/PhysRevB.23.5048 J. P. Perdew and Alex Zunger, Phys. Rev. B 23, 5048 (1981).]</ref> | <ref name="perdewzunger1981">[http://journals.aps.org/prb/abstract/10.1103/PhysRevB.23.5048 J. P. Perdew and Alex Zunger, Phys. Rev. B 23, 5048 (1981).]</ref> | ||
<ref name="wigner1937">[http://aip.scitation.org/doi/10.1063/1.1750108 E. Wigner, J. Chem. Phys. 5, 726 (1937).]</ref> | |||
<ref name="hammer1999">http://journals.aps.org/prb/abstract/10.1103/PhysRevB.59.7413 B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999).]</ref> | |||
</references> | </references> | ||
---- | ---- | ||
Revision as of 13:12, 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[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 (VWN) B3 B3LYP (Joachim Paier), where LDA part is with VWN3-correlation PS Perdew-Burke-Ernzerhof revised for solids (PBEsol)[9]
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).
- ↑ L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).
- ↑ D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
- ↑ J. P. Perdew and Alex Zunger, Phys. Rev. B 23, 5048 (1981).
- ↑ E. Wigner, J. Chem. Phys. 5, 726 (1937).
- ↑ http://journals.aps.org/prb/abstract/10.1103/PhysRevB.59.7413 B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999).]
- ↑ 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).