PARAM2: Difference between revisions

Latest revision as of 12:36, 19 March 2024

PARAM2 = [real]
Default: PARAM2 = 1.0

Description: $\kappa$ for GGA=MK, or $\mu$ for GGA=BO.

The PARAM2 tag determines the value corresponding to different parameters depending on the GGA functional that is chosen:

$\kappa$ in the optB86b^[1] ( $\kappa$ is not shown in this work since implicitly set to 1.0), B86R^[2], and DF3-opt2^[3] exchange functionals, which have the same analytical form and correspond to GGA=MK. PARAM2 should in principle be set to 1.0 for the nonlocal optB86b-vdW functional^[1], to 0.711357 for the nonlocal rev-vdW-DF2^[2] functional, or to $0.58$ for the vdW-DF3-opt2 nonlocal functional^[3].
$\mu$ in the optB88^[4] and DF3-opt1^[3] exchange functionals, which have the same analytical form and correspond to GGA=BO. PARAM2 should in principle be set to 0.22 for the nonlocal optB88-vdW functional^[4] or to $10/81\approx0.1234568$ for the vdW-DF3-opt1^[3] nonlocal functional.

The complete INCAR file for the nonlocal van der Waals functionals mentioned above can be found at Nonlocal vdW-DF functionals.

References

[klimes:prb:2011-1] J. Klimeš, D. R. Bowler, and A. Michaelides, Phys. Rev. B 83, 195131 (2011).

[hamada:prb:2014-2] I. Hamada, Phys. Rev. B 89, 121103(R) (2014).

[chakraborty:jctc:2020-3] D. Chakraborty, K. Berland, and T. Thonhauser, Next-Generation Nonlocal van der Waals Density Functional, J. Chem. Theory Comput. 16, 5893 (2020).

[klimes:jpcm:2010-4] J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010).

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@@ Line 1: / Line 1: @@
 {{TAGDEF|PARAM2|[real]|1.0}}
-Description: The {{TAG|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG|GGA}} functional that is chosen:
+Description: <math>\kappa</math> for {{TAG|GGA}}=MK, or <math>\mu</math> for {{TAG|GGA}}=BO.
-*<math>\kappa</math> in the exchange GGA optB86b{{cite|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work and is implicitly set to 1.0), B86R{{cite|hamada:prb:2014}}, and DF3-opt2{{cite|chakraborty:jctc:2020}}, which have the same analytical form and correspond to {{TAG|GGA}}=MK. {{TAG|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite|hamada:prb:2014}} functional or to <math>0.58</math> for the vdW-DF3-opt2{{cite|chakraborty:jctc:2020}} functionals.
-*<math>\beta</math> in the exchange GGA optB88{{cite|klimes:jpcm:2010}} or <math>\mu/\kappa</math> in DF3-opt1{{cite|chakraborty:jctc:2020}}, which have the same analytical form and correspond to {{TAG|GGA}}=BO. {{TAG|PARAM1}} should in principle be set to 0.1833333333 for the nonlocal optB88-vdW functional{{cite|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite|chakraborty:jctc:2020}} (available as of VASP.6.5.0) functional.
 ----
-Note that {{TAG|PARAM2}} should be set to 1.0 (the default) for the nonlocal optB86b-vdW functional, to 0.711357 for the nonlocal rev-vdW-DF2 functional or to 0.22 for the nonlocal optB88-vdW functional.
+The {{TAG|PARAM2}} tag determines the value corresponding to different parameters depending on the {{TAG|GGA}} functional that is chosen:
+*<math>\kappa</math> in the optB86b{{cite|klimes:prb:2011}} (<math>\kappa</math> is not shown in this work since implicitly set to 1.0), B86R{{cite|hamada:prb:2014}}, and DF3-opt2{{cite|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG|GGA}}=MK. {{TAG|PARAM2}} should in principle be set to 1.0 for the nonlocal optB86b-vdW functional{{cite|klimes:prb:2011}}, to 0.711357 for the nonlocal rev-vdW-DF2{{cite|hamada:prb:2014}} functional, or to <math>0.58</math> for the vdW-DF3-opt2 nonlocal functional{{cite|chakraborty:jctc:2020}}.
+*<math>\mu</math> in the optB88{{cite|klimes:jpcm:2010}} and DF3-opt1{{cite|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG|GGA}}=BO. {{TAG|PARAM2}} should in principle be set to 0.22 for the nonlocal optB88-vdW functional{{cite|klimes:jpcm:2010}} or to <math>10/81\approx0.1234568</math> for the vdW-DF3-opt1{{cite|chakraborty:jctc:2020}} nonlocal functional.
+The complete {{TAG|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG|Nonlocal vdW-DF functionals}}.
 == Related tags and articles ==
@@ Line 11: / Line 14: @@
 {{sc|PARAM2|Examples|Examples that use this tag}}
-----
+== References ==
+<references/>
 [[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]