PARAM1: Difference between revisions
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[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]] | <!--[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]--> | ||
Revision as of 13:31, 30 January 2024
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] 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 0.1833333333 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
- ↑ a b J. Klimeš, D. R. Bowler, and A. Michaelides, Phys. Rev. B 83, 195131 (2011).
- ↑ a b I. Hamada, Phys. Rev. B 89, 121103(R) (2014).
- ↑ a b c d D. Chakraborty, K. Berland, and T. Thonhauser, Next-Generation Nonlocal van der Waals Density Functional, J. Chem. Theory Comput. 16, 5893 (2020).
- ↑ a b J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010).