PARAM2

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Revision as of 10:18, 30 January 2024 by Ftran (talk | contribs) (Created page with "{{TAGDEF|PARAM2|[real]|1.0}} Description: The {{TAG|PARAM2}} tag determines the value corresponding to either <math>\kappa</math> in the exchange GGA optB86b{{cite|klimes:prb:2011}}/B86R{{cite|hamada:prb:2014}} ({{TAG|GGA}}=MK) or <math>\mu</math> in the exchange GGA optB88{{cite|klimes:jpcm:2010}} ({{TAG|GGA}}=BO). ---- Note that {{TAG|PARAM2}} should be set to 1.0 (the default) for the nonlocal optB86b-vdW functional, to 0.711357 for the nonlocal rev-vdW-DF2 functiona...")
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PARAM2 = [real]
Default: PARAM2 = 1.0 

Description: The PARAM2 tag determines the value corresponding to either in the exchange GGA optB86b[1]/B86R[2] (GGA=MK) or in the exchange GGA optB88[3] (GGA=BO).

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

  1. ↑ J. Klimeš, D. R. Bowler, and A. Michaelides, Phys. Rev. B 83, 195131 (2011).
  2. ↑ I. Hamada, Phys. Rev. B 89, 121103(R) (2014).
  3. ↑ J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010).
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