GGA: Difference between revisions
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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. | 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. | ||
== | == Example Calculations using this Tag == | ||
{{TAG|bandgap of Si using different DFT+HF methods}}, {{TAG|bandstructure of Si in GW (VASP2WANNIER90)}}, {{TAG|dielectric properties of Si}}, {{TAG|MgO optimum mixing}}, {{TAG|Si bandstructure}} | {{TAG|bandgap of Si using different DFT+HF methods}}, {{TAG|bandstructure of Si in GW (VASP2WANNIER90)}}, {{TAG|dielectric properties of Si}}, {{TAG|MgO optimum mixing}}, {{TAG|Si bandstructure}} | ||
Revision as of 11:56, 15 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[1] PE Perdew-Burke-Ernzerhof[2] AM AM05[3][4][5] HL Hendin-Lundqvist[6] CA Ceperley-Alder[7] PZ Ceperley-Alder, parametrization of Perdew-Zunger[8] WI Wigner[9] RP revised Perdew-Burke-Ernzerhof (RPBE)[10] with Pade Approximation VW Vosko-Wilk-Nusair[11] (VWN) B3 B3LYP[12] (Joachim Paier), where LDA part is with VWN3-correlation B5 B3LYP (Joachim Paier), where LDA part is with VWN5-correlation BF BEEF[13], xc (with libbeef) CO no exchange-correlation PS Perdew-Burke-Ernzerhof revised for solids (PBEsol)[14] 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[15] OR optPBE[16] BO optB88[16] MK optB86b[16]
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.
Example Calculations using this Tag
bandgap of Si using different DFT+HF methods, bandstructure of Si in GW (VASP2WANNIER90), dielectric properties of Si, MgO optimum mixing, Si bandstructure
References
- ↑ J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
- ↑ J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
- ↑ 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).