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GGA

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GGA = 91 | PE | RP | PS | AM | LIBXC
Default: GGA = exchange-correlation functional in accordance with the POTCAR file 

Description: GGA specifies the LDA or GGA exchange-correlation functional one wishes to use.

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:

LDA
HL Hendin-Lundqvist[1]
CA Ceperley-Alder[2]
PZ Ceperley-Alder, parametrization of Perdew-Zunger[3]
WI Wigner[4][5]

|GGA || Description |- |91 || Perdew - Wang 91[6] |- |PE || Perdew-Burke-Ernzerhof[7] |- |AM || AM05[8][9][10] |- |HL || Hendin-Lundqvist[1] |- |CA || Ceperley-Alder[2] |- |PZ || Ceperley-Alder, parametrization of Perdew-Zunger[3] |- |WI || Wigner[4][5] |- |RP || revised Perdew-Burke-Ernzerhof (RPBE)[11] with Pade Approximation |- |RE || revPBE[12] |- |VW || Vosko-Wilk-Nusair{{cite|vokso1980"/> (VWN) |- |B3 || B3LYP[13], where LDA part is with VWN3-correlation |- |B5 || B3LYP, where LDA part is with VWN5-correlation |- |BF || BEEF[14], xc (with libbeef) |- |CO || no exchange-correlation |- |PS || Perdew-Burke-Ernzerhof revised for solids (PBEsol) |- |LIBXC (or LI) || any LDA or GGA from Libxc[15][16][17] |- |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[15][16][17]. 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. ↑ a b L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).
  2. ↑ a b D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
  3. ↑ a b J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
  4. ↑ a b E. Wigner, Trans. Faraday Soc. 34, 678 (1938).
  5. ↑ a b D. Pines, in Solid State Physics, edited by F. Seitz and D. Turnbull (Academic, New York, 1955), Vol. I, p. 367.
  6. ↑ J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
  7. ↑ J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
  8. ↑ R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005).
  9. ↑ A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson, J. Chem. Phys. 128, 084714 (2008).
  10. ↑ A. E. Mattsson and R. Armiento, Phys. Rev. B 79, 155101 (2009).
  11. ↑ B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999).
  12. ↑ Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
  13. ↑ A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
  14. ↑ 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).
  15. ↑ a b M. A. L. Marques, M. J. T. Oliveira, and T. Burnus, Comput. Phys. Commun., 183, 2272 (2012).
  16. ↑ a b S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX, 7, 1 (2018).
  17. ↑ a b https://libxc.gitlab.io
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