PARAM2: Difference between revisions

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Revision as of 12:29, 19 March 2024

PARAM2 = [real]
Default: PARAM2 = 1.0 

Description: 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