PARAM1

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Revision as of 12:46, 30 January 2024 by Ftran (talk | contribs)

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] GGA 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] or in the DF3-opt1[3] GGA functionals, 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.

Related tags and articles

PARAM2, GGA, Nonlocal vdW-DF functionals

Examples that use this tag