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{{TAGDEF|GGA|91 {{!}} PE {{!}} RP {{!}} PS {{!}} AM {{!}} LIBXC| exchange-correlation functional in accordance with the {{FILE|POTCAR}} file}}
{{TAGDEF|GGA|PE {{!}} RP {{!}} PS {{!}} AM {{!}} LIBXC {{!}} ...}}


Description: {{TAG|GGA}} specifies the LDA or GGA exchange-correlation functional one wishes to use.
Default: The functional specified by {{TAG|LEXCH}} in the {{FILE|POTCAR}} if {{TAG|METAGGA}} and {{TAG|XC}} are also not specified.
 
Description: Selects a LDA or GGA [[Exchange-correlation_functionals|exchange-correlation functional]].
----
----
This tag was added to perform GGA calculation with pseudopotentials generated with conventional LDA reference configurations.
<!--
This tag was added to perform GGA calculations with pseudopotentials generated with conventional LDA reference configurations.
-->
{{NB| important| VASP recalculates the exchange-correlation energy inside the PAW sphere and corrects the atomic energies given by the {{FILE|POTCAR}} file. For this to work, the original LEXCH tag must not be modified in the {{FILE|POTCAR}} file.}}
{{NB| important| VASP recalculates the exchange-correlation energy inside the PAW sphere and corrects the atomic energies given by the {{FILE|POTCAR}} file. For this to work, the original LEXCH tag must not be modified in the {{FILE|POTCAR}} file.}}
{{NB|mind|
*When the OR, BO, MK, ML or CX GGA is used in combination with the nonlocal vdW-DF functional of Dion ''et al.''{{cite|dion:prl:2004}}, the GGA component of the correlation should in principle be turned off with {{TAG|AGGAC}}{{=}}0 (see {{TAG|nonlocal vdW-DF functionals}}).
*The {{TAG|XC}} tag, available since VASP.6.4.3, can be used to specify any linear combination of LDA, {{TAG|GGA}} and {{TAG|METAGGA}} exchange-correlation functionals.}}
<!--
*The options in the last table 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.
-->


Possible options are:
==  Available functionals  ==


:{| border="1" cellspacing="0" cellpadding="5"
This table lists the LDA and GGA functionals available in VASP. The names of functionals which end with "_X" and "_C" correspond to exchange-only and correlation functionals, respectively.
|No xc || Description
 
{| class="sortable wikitable"
|-
|-
|CO  || no exchange-correlation
! style="text-align:center;" style=width:6em | GGA= !! style="text-align:center;" style=width:3.5em | Type !! class="unsortable" | Description
 
|-
|-
|}
| style="text-align:center;"| LIBXC (or LI) || style="text-align:center;"| LDA/GGA || Any LDA or GGA from the external library Libxc,{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} for which it is necessary to have [[Makefile.include#Libxc_.28optional.29|Libxc >= 5.2.0 installed]] and VASP.6.3.0 or higher compiled with [[Precompiler_options#-DUSELIBXC|precompiler options]]. The {{TAG|LIBXC1}} and {{TAG|LIBXC2}} tags (where examples are shown) are also required.


:{| border="1" cellspacing="0" cellpadding="5"
|LDA type || Description
|-
|-
|WI  || Wigner{{cite|Wigner:tfs:1938}}{{cite|pines:ssp:1955}}
| style="text-align:center;"| CA (or PZ)<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| LDA || Slater exchange{{cite|dirac:mpcps:1930}} + Perdew-Zunger parametrization of Ceperley-Alder Monte-Carlo correlation data.{{cite|ceperley1980}}{{cite|perdewzunger1981}}
 
|-
|-
| style="text-align:center;"| SL<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| LDA || Slater exchange only.{{cite|dirac:mpcps:1930}} Available since VASP.6.4.3.


|HL  || Hendin-Lundqvist{{cite|hedin1971}}
|-
|-
|CA  || Ceperley-Alder{{cite|ceperley1980}}
| style="text-align:center;"| CA_C (or PZ_C) || style="text-align:center;"| LDA || Correlation-only Perdew-Zunger parametrization of Ceperley-Alder Monte-Carlo correlation data.{{cite|ceperley1980}}{{cite|perdewzunger1981}} Available since VASP.6.4.3.
 
|-
|-
|PZ  || Ceperley-Alder, parametrization of Perdew-Zunger{{cite|perdewzunger1981}}
| style="text-align:center;"| VW<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| LDA || Slater exchange{{cite|dirac:mpcps:1930}} + Vosko-Wilk-Nusair correlation (VWN5).{{cite|vosko1980}}
 
|-
|-
|VW  || Vosko-Wilk-Nusair{{cite|vokso1980"/> (VWN)
| style="text-align:center;"| HL<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| LDA || Slater exchange{{cite|dirac:mpcps:1930}} + Hedin-Lundqvist correlation.{{cite|hedin1971}}
 
|-
|-
|LIBXC (or LI) || any LDA from Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}}
| style="text-align:center;"| WI<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| LDA || Slater exchange{{cite|dirac:mpcps:1930}} + Wigner correlation{{cite|Wigner:tfs:1938}} (Eq. (3.2) in Ref. {{cite|pines:ssp:1955}}).
 
|-
|-
|}
| style="text-align:center;"| PE || style="text-align:center;"| GGA || Perdew-Burke-Ernzerhof (PBE).{{cite|perdew:prl:1996}}


:{| border="1" cellspacing="0" cellpadding="5"
<!-- these first three options have been obsolete since VASP.4.X
|PB  || Perdew - Becke
|-
|-
|PW  || Perdew - Wang 86
| style="text-align:center;"| PBE_X || style="text-align:center;"| GGA || Exchange-only Perdew-Burke-Ernzerhof.{{cite|perdew:prl:1996}} Available since VASP.6.4.3.
 
|-
|-
|LM  || Langreth-Mehl-Hu
| style="text-align:center;"| PBE_C || style="text-align:center;"| GGA || Correlation-only Perdew-Burke-Ernzerhof.{{cite|perdew:prl:1996}} Available since VASP.6.4.3.
|- -->
 
|GGA type || Description
|-
|-
|91  || Perdew - Wang 91{{cite|perdew1992}}
| style="text-align:center;"| RE || style="text-align:center;"| GGA || Revised PBE from Zhang and Yang (revPBE).{{cite|zhang1998}}
 
|-
|-
|PE  || Perdew-Burke-Ernzerhof{{cite|perdew:prl:1996}}
| style="text-align:center;"| RP || style="text-align:center;"| GGA || Revised PBE from Hammer ''et al''. (RPBE).{{cite|hammer1999}}
 
|-
|-
|AM  || AM05{{cite|armiento:prb:05}}{{cite|mattson:jcp:08}}{{cite|mattson:prb:09}}
| style="text-align:center;"| PS || style="text-align:center;"| GGA || Revised PBE for solids (PBEsol).{{cite|perdew:prl:2008}}
 
|-
|-
|RP  || revised Perdew-Burke-Ernzerhof (RPBE){{cite|hammer1999}} with Pade Approximation
| style="text-align:center;"| AM || style="text-align:center;"| GGA || Armiento-Mattsson (AM05).{{cite|armiento:prb:05}}{{cite|mattson:jcp:08}}{{cite|mattson:prb:09}}
 
|-
|-
|RE  || revPBE{{cite|zhang1998}}
| style="text-align:center;"| 91<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| GGA || Perdew-Wang (PW91).{{cite|perdew:prb:1991}}
 
|-
|-
|B3 || B3LYP{{cite|becke:jcp:93}}, where LDA part is with VWN3-correlation
| style="text-align:center;"| B3<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| GGA || B3LYP{{cite|stephens:jpc:1994}} with VWN3{{cite|vosko1980}} for LDA correlation.
 
|-
|-
|B5 || B3LYP, where LDA part is with VWN5-correlation
| style="text-align:center;"| B5<span style="color:blue"><sup>(1)</sup></span> || style="text-align:center;"| GGA || B3LYP{{cite|stephens:jpc:1994}} with VWN5{{cite|vosko1980}} for LDA correlation.
 
|-
|-
|BF  || BEEF{{cite|beef2012}}, xc (with libbeef)
| style="text-align:center;"| OR<span style="color:blue"><sup>(2)</sup></span> || style="text-align:center;"| GGA || optPBE exchange{{cite|klimes:jpcm:2010}} + PBE correlation.{{cite|perdew:prl:1996}}
 
|-
|-
|PS  || Perdew-Burke-Ernzerhof revised for solids (PBEsol){{cite|perdew:prl:08}}
| style="text-align:center;"| BO<span style="color:blue"><sup>(2)</sup></span> || style="text-align:center;"| GGA || optB88 exchange{{cite|klimes:jpcm:2010}} + PBE correlation.{{cite|perdew:prl:1996}} {{TAGBL|PARAM1}}=0.1833333333 for <math>\beta</math> and {{TAGBL|PARAM2}}=0.22 for <math>\mu</math> also need to be specified.
 
|-
|-
|LIBXC (or LI) || any GGA from Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}}
| style="text-align:center;"| MK<span style="color:blue"><sup>(2)</sup></span> || style="text-align:center;"| GGA || optB86b exchange{{cite|klimes:prb:2011}} + PBE correlation.{{cite|perdew:prl:1996}} The {{TAGBL|PARAM1}} and {{TAGBL|PARAM2}} tags can be used to modify the parameters <math>\mu</math> and <math>\kappa</math>, respectively.
 
|-
|-
|Intended for vdW functionals: ||
| style="text-align:center;"| ML<span style="color:blue"><sup>(2)</sup></span> || style="text-align:center;"| GGA || PW86R exchange{{cite|lee:prb:2010}} + PBE correlation.{{cite|perdew:prl:1996}}
 
|-
|-
|OR  || optPBE{{cite|klimes2010}}
| style="text-align:center;"| CX<span style="color:blue"><sup>(2)</sup></span> || style="text-align:center;"| GGA || CX (LV-PW86r) exchange{{cite|berland:prb:2014}} + PBE correlation.{{cite|perdew:prl:1996}}
 
|-
|-
|BO  || optB88{{cite|klimes2010}}
| style="text-align:center;"| BF || style="text-align:center;"| GGA || BEEF (requires VASP compiled with [[Precompiler_options#-Dlibbeef|-Dlibbeef]]).{{cite|beef2012}}
|-
 
|MK  || optB86b{{cite|klimes2010}}
|-
|Special settings for range-separated ACFDT: ||
|-
|RA  || new RPA Perdew Wang
|-
|03  || range-separated ACFDT (LDA - sr RPA) <math>\mu=0.3 \AA^3</math>
|-
|05  || range-separated ACFDT (LDA - sr RPA) <math>\mu=0.5 \AA^3</math>
|-
|10  || range-separated ACFDT (LDA - sr RPA) <math>\mu=1.0 \AA^3</math>
|-
|20  || range-separated ACFDT (LDA - sr RPA) <math>\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{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}}. Along with {{TAG|GGA}}=LIBXC, it is also necessary to specify the {{TAG|LIBXC1}} and {{TAG|LIBXC2}} tags that specify the particular functional. Note that it is necessary to have [[Makefile.include#Libxc_.28optional.29|Libxc >= 5.2.0 installed]] and VASP.6.3.0 or higher compiled with [[Precompiler_options#-DUSELIBXC|precompiler options]].
<span style="color:blue">(1)</span> The Slater LDA exchange includes relativistic effects.


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.
<span style="color:blue">(2)</span> The exchange component was designed in particular to be used as the exchange component of {{TAG|Nonlocal vdW-DF functionals}} and with {{TAG|AGGAC}}=0 such that only LDA is used for the local correlation, see [[Nonlocal_vdW-DF_functionals#List_of_nonlocal_vdW-DF_functionals|list of nonlocal vdW-DF functionals]].


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.
== Related tags and articles ==
{{TAG|LIBXC1}},
{{TAG|LIBXC2}},
{{TAG|ALDAX}},
{{TAG|ALDAC}},
{{TAG|AGGAX}},
{{TAG|AGGAC}},
{{TAG|METAGGA}},
{{TAG|XC}}


{{sc|GGA|Examples|Examples that use this tag}}
{{sc|GGA|Examples|Examples that use this tag}}

Latest revision as of 15:52, 11 November 2024

GGA = PE | RP | PS | AM | LIBXC | ... 

Default: The functional specified by LEXCH in the POTCAR if METAGGA and XC are also not specified.

Description: Selects a LDA or GGA exchange-correlation functional.

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.
Mind:
  • When the OR, BO, MK, ML or CX GGA is used in combination with the nonlocal vdW-DF functional of Dion et al.[1], the GGA component of the correlation should in principle be turned off with AGGAC=0 (see nonlocal vdW-DF functionals).
  • The XC tag, available since VASP.6.4.3, can be used to specify any linear combination of LDA, GGA and METAGGA exchange-correlation functionals.

Available functionals

This table lists the LDA and GGA functionals available in VASP. The names of functionals which end with "_X" and "_C" correspond to exchange-only and correlation functionals, respectively.

GGA= Type Description
LIBXC (or LI) LDA/GGA Any LDA or GGA from the external library Libxc,[2][3][4] for which it is necessary to have Libxc >= 5.2.0 installed and VASP.6.3.0 or higher compiled with precompiler options. The LIBXC1 and LIBXC2 tags (where examples are shown) are also required.
CA (or PZ)(1) LDA Slater exchange[5] + Perdew-Zunger parametrization of Ceperley-Alder Monte-Carlo correlation data.[6][7]
SL(1) LDA Slater exchange only.[5] Available since VASP.6.4.3.
CA_C (or PZ_C) LDA Correlation-only Perdew-Zunger parametrization of Ceperley-Alder Monte-Carlo correlation data.[6][7] Available since VASP.6.4.3.
VW(1) LDA Slater exchange[5] + Vosko-Wilk-Nusair correlation (VWN5).[8]
HL(1) LDA Slater exchange[5] + Hedin-Lundqvist correlation.[9]
WI(1) LDA Slater exchange[5] + Wigner correlation[10] (Eq. (3.2) in Ref. [11]).
PE GGA Perdew-Burke-Ernzerhof (PBE).[12]
PBE_X GGA Exchange-only Perdew-Burke-Ernzerhof.[12] Available since VASP.6.4.3.
PBE_C GGA Correlation-only Perdew-Burke-Ernzerhof.[12] Available since VASP.6.4.3.
RE GGA Revised PBE from Zhang and Yang (revPBE).[13]
RP GGA Revised PBE from Hammer et al. (RPBE).[14]
PS GGA Revised PBE for solids (PBEsol).[15]
AM GGA Armiento-Mattsson (AM05).[16][17][18]
91(1) GGA Perdew-Wang (PW91).[19]
B3(1) GGA B3LYP[20] with VWN3[8] for LDA correlation.
B5(1) GGA B3LYP[20] with VWN5[8] for LDA correlation.
OR(2) GGA optPBE exchange[21] + PBE correlation.[12]
BO(2) GGA optB88 exchange[21] + PBE correlation.[12] PARAM1=0.1833333333 for and PARAM2=0.22 for also need to be specified.
MK(2) GGA optB86b exchange[22] + PBE correlation.[12] The PARAM1 and PARAM2 tags can be used to modify the parameters and , respectively.
ML(2) GGA PW86R exchange[23] + PBE correlation.[12]
CX(2) GGA CX (LV-PW86r) exchange[24] + PBE correlation.[12]
BF GGA BEEF (requires VASP compiled with -Dlibbeef).[25]

(1) The Slater LDA exchange includes relativistic effects.

(2) The exchange component was designed in particular to be used as the exchange component of Nonlocal vdW-DF functionals and with AGGAC=0 such that only LDA is used for the local correlation, see list of nonlocal vdW-DF functionals.

Related tags and articles

LIBXC1, LIBXC2, ALDAX, ALDAC, AGGAX, AGGAC, METAGGA, XC

Examples that use this tag

References

  1. ↑ M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).
  2. ↑ M. A. L. Marques, M. J. T. Oliveira, and T. Burnus, Comput. Phys. Commun., 183, 2272 (2012).
  3. ↑ S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX, 7, 1 (2018).
  4. ↑ https://libxc.gitlab.io
  5. ↑ a b c d e P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930).
  6. ↑ a b D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
  7. ↑ a b J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
  8. ↑ a b c S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
  9. ↑ L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).
  10. ↑ E. Wigner, Trans. Faraday Soc. 34, 678 (1938).
  11. ↑ D. Pines, in Solid State Physics, edited by F. Seitz and D. Turnbull (Academic, New York, 1955), Vol. I, p. 367.
  12. ↑ a b c d e f g h J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
  13. ↑ Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
  14. ↑ B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999).
  15. ↑ 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).
  16. ↑ R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005).
  17. ↑ A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson, J. Chem. Phys. 128, 084714 (2008).
  18. ↑ A. E. Mattsson and R. Armiento, Phys. Rev. B 79, 155101 (2009).
  19. ↑ J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
  20. ↑ a b P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
  21. ↑ a b J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010).
  22. ↑ J. Klimeš, D. R. Bowler, and A. Michaelides, Phys. Rev. B 83, 195131 (2011).
  23. ↑ K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 82, 081101(R) (2010).
  24. ↑ K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014).
  25. ↑ 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).
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