GGA: Difference between revisions
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|91 || Perdew-Wang 91{{cite|perdew1992}} | |91 || Perdew-Wang 91{{cite|perdew1992}} | ||
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|PE || Perdew-Burke-Ernzerhof{{cite|perdew:prl:1996}} | |PE || Perdew-Burke-Ernzerhof (PBE){{cite|perdew:prl:1996}} | ||
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|AM || AM05{{cite|armiento:prb:05}}{{cite|mattson:jcp:08}}{{cite|mattson:prb:09}} | |AM || Armiento-Mattson AM05{{cite|armiento:prb:05}}{{cite|mattson:jcp:08}}{{cite|mattson:prb:09}} | ||
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|RP || Revised | |RP || Revised PBE from Hammer et al. (RPBE){{cite|hammer1999}} | ||
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|RE || revPBE{{cite|zhang1998}} | |RE || Revised PBE from Zhang and Yang (revPBE){{cite|zhang1998}} | ||
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|B3 || B3LYP{{cite| | |B3 || B3LYP{{cite|stephens:jpc:1994}} with VWN3 for LDA correlation | ||
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|B5 || B3LYP | |B5 || B3LYP{{cite|stephens:jpc:1994}} with VWN5 for LDA correlation | ||
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|BF || BEEF{{cite|beef2012}} | |BF || BEEF{{cite|beef2012}} (with libbeef) | ||
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|PS || | |PS || Revised PBE for solids (PBEsol){{cite|perdew:prl:08}} | ||
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|LIBXC (or LI) || any GGA from Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} | |LIBXC (or LI) || any GGA from Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} | ||
Revision as of 15:14, 9 April 2022
GGA = 91 | PE | RP | PS | AM | LIBXC
Default: GGA = exchange-correlation functional in accordance with the POTCAR file
Description: GGA specifies a LDA or GGA exchange-correlation functional.
This tag was added to perform GGA calculation with pseudopotentials generated with conventional LDA reference configurations.
| Important: VASP recalculates the exchange-correlation energy inside the PAW sphere and corrects the atomic energies given by the POTCAR file. For this to work, the original LEXCH tag must not be modified in the POTCAR file. |
Possible options for the GGA tag are:
- No xc:
CO No exchange-correlation
- LDA type:
WI Slater exchange + Wigner correlation[1][2] HL Slater exchange + Hedin-Lundqvist correlation[3] PZ=CA Slater exchange + Perdew-Zunger parametrization of Ceperley-Alder Monte-Carlo data[4] VW Slater exchange + Vosko-Wilk-Nusair (VWN) LIBXC (or LI) Any LDA from Libxc[5][6][7]
- GGA type:
91 Perdew-Wang 91[8] PE Perdew-Burke-Ernzerhof (PBE)[9] AM Armiento-Mattson AM05[10][11][12] RP Revised PBE from Hammer et al. (RPBE)[13] RE Revised PBE from Zhang and Yang (revPBE)[14] B3 B3LYP[15] with VWN3 for LDA correlation B5 B3LYP[15] with VWN5 for LDA correlation BF BEEF[16] (with libbeef) PS Revised PBE for solids (PBEsol) LIBXC (or LI) any GGA from Libxc[5][6][7] Intended for vdW functionals: OR optPBE BO optB88 MK optB86b Special settings for range-separated ACFDT: RA new RPA Perdew Wang 03 range-separated ACFDT (LDA - sr RPA) [math]\displaystyle{ \mu=0.3 \AA^3 }[/math] 05 range-separated ACFDT (LDA - sr RPA) [math]\displaystyle{ \mu=0.5 \AA^3 }[/math] 10 range-separated ACFDT (LDA - sr RPA) [math]\displaystyle{ \mu=1.0 \AA^3 }[/math] 20 range-separated ACFDT (LDA - sr RPA) [math]\displaystyle{ \mu=2.0 \AA^3 }[/math] PL new RPA+ Perdew Wang
The LIBXC tag (or just LI) allows to use a LDA or GGA functional from the library of exchange-correlation functionals Libxc[5][6][7]. Along with GGA=LIBXC, it is also necessary to specify the LIBXC1 and LIBXC2 tags that specify the particular functional. Note that it is necessary to have Libxc >= 5.2.0 installed and VASP.6.3.0 or higher compiled with precompiler options.
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 special flags for range-separated RPA have not been extensively tested and should be used only after careful inspection of the source code. The flags allow to select range-separated ACFDT calculations, where a short-range local (DFT-like) exchange and correlation kernel is added to the long-range exchange and RPA correlation energy.
References
- ↑ E. Wigner, Trans. Faraday Soc. 34, 678 (1938).
- ↑ D. Pines, in Solid State Physics, edited by F. Seitz and D. Turnbull (Academic, New York, 1955), Vol. I, p. 367.
- ↑ 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).
- ↑ a b c M. A. L. Marques, M. J. T. Oliveira, and T. Burnus, Comput. Phys. Commun., 183, 2272 (2012).
- ↑ a b c S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX, 7, 1 (2018).
- ↑ a b c https://libxc.gitlab.io
- ↑ 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).
- ↑ B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999).
- ↑ Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
- ↑ a b P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
- ↑ J. Wellendorff, K. T. Lundgaard, A. Møgelhøj, V. Petzold, D. D. Landis, Jens K. Nørskov, T. Bligaard, and K. W. Jacobsen, Phys. Rev. B 85, 235149 (2012).