PARAM2: Difference between revisions

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{{TAGDEF|PARAM2|[real]|1.0}}
{{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}}, 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}} 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.
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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 ==
== Related tags and articles ==
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{{sc|PARAM2|Examples|Examples that use this tag}}
{{sc|PARAM2|Examples|Examples that use this tag}}
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== References ==
<references/>


[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]
[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]

Latest revision as of 12:36, 19 March 2024

PARAM2 = [real]
Default: PARAM2 = 1.0 

Description: for GGA=MK, or for GGA=BO.


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

  • in the optB86b[1] ( 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 for the vdW-DF3-opt2 nonlocal functional[3].
  • 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 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.

Related tags and articles

PARAM1, GGA, Nonlocal vdW-DF functionals

Examples that use this tag

References