PARAM1: Difference between revisions
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Description: The {{TAG|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG|GGA}} functional that is chosen: | Description: The {{TAG|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG|GGA}} functional that is chosen: | ||
*<math>\mu</math> in the optB86b{{cite|klimes:prb:2011}}, B86R{{cite|hamada:prb:2014}}, and DF3-opt2{{cite|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG|GGA}}=MK. {{TAG|PARAM1}} should in principle be set to 0.1234 for the optB86b-vdW nonlocal functional{{cite|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite|hamada:prb:2014}} and vdW-DF3-opt2{{cite|chakraborty:jctc:2020}} nonlocal functionals. | *<math>\mu</math> in the optB86b{{cite|klimes:prb:2011}}, B86R{{cite|hamada:prb:2014}}, and DF3-opt2{{cite|chakraborty:jctc:2020}} exchange functionals, which have the same analytical form and correspond to {{TAG|GGA}}=MK. {{TAG|PARAM1}} should in principle be set to 0.1234 for the optB86b-vdW nonlocal functional{{cite|klimes:prb:2011}} or to <math>10/81\approx0.1234568</math> for the rev-vdW-DF2{{cite|hamada:prb:2014}} and vdW-DF3-opt2{{cite|chakraborty:jctc:2020}} nonlocal functionals. | ||
*<math>\beta</math> in the optB88{{cite|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG|GGA}}=BO. {{TAG|PARAM1}} should in principle be set to <math>0.22/1.2 | *<math>\beta</math> in the optB88{{cite|klimes:jpcm:2010}} exchange functional or <math>\mu/\kappa</math> in the DF3-opt1{{cite|chakraborty:jctc:2020}} exchange functional, which have the same analytical form and correspond to {{TAG|GGA}}=BO. {{TAG|PARAM1}} should in principle be set to <math>0.22/1.2\approx0.1833333333</math> for the optB88-vdW nonlocal functional{{cite|klimes:jpcm:2010}} or to <math>(10/81)/1.1\approx0.1122334456</math> for the vdW-DF3-opt1{{cite|chakraborty:jctc:2020}} nonlocal functional. | ||
The complete {{TAG|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG|Nonlocal vdW-DF functionals}}. | The complete {{TAG|INCAR}} file for the nonlocal van der Waals functionals mentioned above can be found at {{TAG|Nonlocal vdW-DF functionals}}. | ||
Revision as of 10:29, 9 February 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 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).