BPARAM: Difference between revisions
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{{TAGDEF|BPARAM|[real]|6.3}} | {{TAGDEF|BPARAM|[real]|6.3}} | ||
Description: The | Description: The tag {{TAG|BPARAM}} specifies the value of the parameter <math>b</math> in the kernel of the nonlocal rVV10 correlation functional. | ||
---- | ---- | ||
{{TAG|BPARAM}} should be set to 6.3, 15.7, 10, or 11.95 for the rVV10,{{cite|sabatini:prb:2013}} SCAN+rVV10,{{cite|peng:prx:2016}} PBE+rVV10L,{{cite|peng:prb:2017}} and r<math>^2</math>SCAN+rVV10 {{cite|ning:prb:2022}} functionals, respectively. | |||
== Related | == Related tags and articles == | ||
{{TAG|CPARAM}},{{TAG| | {{TAG|CPARAM}}, {{TAG|Nonlocal vdW-DF functionals}} | ||
== References == | |||
[[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:van der Waals]] | [[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]] | ||
Latest revision as of 07:19, 8 May 2024
BPARAM = [real]
Default: BPARAM = 6.3
Description: The tag BPARAM specifies the value of the parameter in the kernel of the nonlocal rVV10 correlation functional.
BPARAM should be set to 6.3, 15.7, 10, or 11.95 for the rVV10,[1] SCAN+rVV10,[2] PBE+rVV10L,[3] and rSCAN+rVV10 [4] functionals, respectively.
Related tags and articles
CPARAM, Nonlocal vdW-DF functionals
References
- ↑ R. Sabatini, T. Gorni, and S. de Gironcoli, Phys. Rev. B 87, 041108(R) (2013).
- ↑ H. Peng, Z.-H. Yang, J. P. Perdew, and J. Sun, Phys. Rev. X 6, 041005 (2016).
- ↑ H. Peng and J. P. Perdew, Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials, Phys. Rev. B 95, 081105(R) (2017).
- ↑ J. Ning, M. Kothakonda, J. W. Furness, A. D. Kaplan, S. Ehlert, J. G. Brandenburg, J. P. Perdew, and J. Sun, Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: rSCAN+rVV10, Phys. Rev. B 106, 075422 (2022).