PARAM1: Difference between revisions

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*<math>\beta</math> in the optB88{{cite|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite|chakraborty:jctc:2020}} exchange functional, 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}} functional.
*<math>\beta</math> in the optB88{{cite|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite|chakraborty:jctc:2020}} exchange functional, 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}} functional.


The complete {{TAG|INCAR}} file of the nonlocal van der Waals functional mentioned above can be found at {{TAG|Nonlocal vdW-DF functionals}}.
The complete {{TAG|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG|Nonlocal vdW-DF functionals}}.
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Revision as of 12:56, 30 January 2024

PARAM1 = [real]
Default: PARAM1 = 0.1234 

Description: The PARAM1 tag determines the value corresponding to different parameters depending on the GGA functional that is chosen:

  • in the optB86b[1], B86R[2], and DF3-opt2[3] exchange functionals, which have the same analytical form and correspond to GGA=MK. PARAM1 should in principle be set to 0.1234 for the nonlocal optB86b-vdW functional[1] or to for the rev-vdW-DF2[2] and vdW-DF3-opt2[3] functionals.
  • in the optB88[4] exchange functional or in the DF3-opt1[3] exchange functional, which have the same analytical form and correspond to GGA=BO. PARAM1 should in principle be set to 0.1833333333 for the nonlocal optB88-vdW functional[4] or to for the vdW-DF3-opt1[3] 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

PARAM2, GGA, Nonlocal vdW-DF functionals

Examples that use this tag