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GGA

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Revision as of 15:27, 9 April 2022 by Ftran (talk | contribs)

GGA = 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 (or 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]
RE Revised PBE from Zhang and Yang (revPBE)[10]
RP Revised PBE from Hammer et al. (RPBE)[11]
PS Revised PBE for solids (PBEsol)
AM Armiento-Mattson AM05[12][13][14]
B3 B3LYP[15] with VWN3 for LDA correlation
B5 B3LYP[15] with VWN5 for LDA correlation
BF BEEF[16] (with libbeef)
LIBXC (or LI) any GGA from Libxc[5][6][7]
Intended for vdW functionals:
OR optPBE[17]
BO optB88[17]
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.

Examples that use this tag

References

  1. ↑ E. Wigner, Trans. Faraday Soc. 34, 678 (1938).
  2. ↑ D. Pines, in Solid State Physics, edited by F. Seitz and D. Turnbull (Academic, New York, 1955), Vol. I, p. 367.
  3. ↑ L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).
  4. ↑ D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
  5. ↑ a b c M. A. L. Marques, M. J. T. Oliveira, and T. Burnus, Comput. Phys. Commun., 183, 2272 (2012).
  6. ↑ a b c S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX, 7, 1 (2018).
  7. ↑ a b c https://libxc.gitlab.io
  8. ↑ J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
  9. ↑ J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
  10. ↑ Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
  11. ↑ B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999).
  12. ↑ R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005).
  13. ↑ A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson, J. Chem. Phys. 128, 084714 (2008).
  14. ↑ A. E. Mattsson and R. Armiento, Phys. Rev. B 79, 155101 (2009).
  15. ↑ a b P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
  16. ↑ 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).
  17. ↑ a b J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010).
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