PARAM1: Difference between revisions

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Latest revision as of 12:28, 19 March 2024

PARAM1 = [real]
Default: PARAM1 = 0.1234 

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


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 optB86b-vdW nonlocal functional[1] or to for the rev-vdW-DF2[2] and vdW-DF3-opt2[3] nonlocal 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 for the optB88-vdW nonlocal 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

PARAM2, GGA, Nonlocal vdW-DF functionals

Examples that use this tag

References