GGA
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 are:
- No xc:
CO No exchange-correlation
- LDA type:
LDA type Description WI Wigner[1][2] HL Hedin-Lundqvist[3] CA Ceperley-Alder[4] PZ Ceperley-Alder, parametrization of Perdew-Zunger[5] VW vokso1980"/> (VWN) LIBXC (or LI) Any LDA from Libxc[6][7][8]
- GGA type:
GGA type Description 91 Perdew-Wang 91[9] PE Perdew-Burke-Ernzerhof[10] AM AM05[11][12][13] RP Revised Perdew-Burke-Ernzerhof (RPBE)[14] with Pade Approximation RE revPBE[15] B3 B3LYP[16], where LDA part is with VWN3-correlation B5 B3LYP, where LDA part is with VWN5-correlation BF BEEF[17], xc (with libbeef) PS Perdew-Burke-Ernzerhof revised for solids (PBEsol) LIBXC (or LI) any GGA from Libxc[6][7][8] 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[6][7][8]. 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).
- ↑ J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
- ↑ 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. D. Becke, J. Chem. Phys. 98, 5648 (1993).
- ↑ 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).