PARAM2

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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 exchange GGA optB86b[1] ( is not shown in this work and is implicitly set to 1.0), B86R[2], and DF3-opt2[3], 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] or to for the vdW-DF3-opt2[3] functionals.
  • in the exchange GGA optB88[4] or in DF3-opt1[3], 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] (available as of VASP.6.5.0) functional.

Note that 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.

Related tags and articles

PARAM1, GGA, Nonlocal vdW-DF functionals

Examples that use this tag