GGA: Difference between revisions
No edit summary |
No edit summary |
||
| Line 65: | Line 65: | ||
|RE || revPBE<ref name="zhang1998"/> | |RE || revPBE<ref name="zhang1998"/> | ||
|- | |- | ||
|OR || optPBE | |OR || optPBE<ref name="klimes2010"/> | ||
|- | |- | ||
|BO || optB88 | |BO || optB88<ref name="klimes2010"/> | ||
|- | |- | ||
|MK || optB86b | |MK || optB86b<ref name="klimes2010"/> | ||
|} | |} | ||
| Line 89: | Line 89: | ||
<ref name="beef2012">[http://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.235149 Jess Wellendorff, Keld T. Lundgaard, Andreas Møgelhøj, Vivien Petzold, David D. Landis, Jens K. Nørskov, Thomas Bligaard and Karsten W. Jacobsen, Phys. Rev. B 85, 235149 (2012).]</ref> | <ref name="beef2012">[http://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.235149 Jess Wellendorff, Keld T. Lundgaard, Andreas Møgelhøj, Vivien Petzold, David D. Landis, Jens K. Nørskov, Thomas Bligaard and Karsten W. Jacobsen, Phys. Rev. B 85, 235149 (2012).]</ref> | ||
<ref name="zhang1998">[http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.80.890 Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).]</ref> | <ref name="zhang1998">[http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.80.890 Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).]</ref> | ||
<ref name="klimes2010">[http://iopscience.iop.org/article/10.1088/0953-8984/22/2/022201/meta J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Cond. Matt. 22, 022201 (2010).]</ref> | |||
</references> | </references> | ||
---- | ---- | ||
Revision as of 12:10, 2 February 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:
GGA Description 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[11], xc (with libbeef) CO no exchange-correlation PS Perdew-Burke-Ernzerhof revised for solids (PBEsol)[12] for range-separated ACFDT: RA new RPA Perdew Wang (by Judith Harl) 03 range-separated ACFDT (LDA - sr RPA) 05 range-separated ACFDT (LDA - sr RPA) 03 range-separated ACFDT (LDA - sr RPA) 05 range-separated ACFDT (LDA - sr RPA) PL new RPA+ Perdew Wang (by Judith Harl) for vdW (Jiri Klimes): RE revPBE[13] OR optPBE[14] BO optB88[14] MK optB86b[14]
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).
- ↑ B. Hammer, L. B. Hansen and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999).
- ↑ S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980).
- ↑ A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
- ↑ Jess Wellendorff, Keld T. Lundgaard, Andreas Møgelhøj, Vivien Petzold, David D. Landis, Jens K. Nørskov, Thomas Bligaard and Karsten W. Jacobsen, Phys. Rev. B 85, 235149 (2012).
- ↑ 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).
- ↑ Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
- ↑ a b c J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Cond. Matt. 22, 022201 (2010).