VDW_BETA

VDW_BETA = [real]

Description: VDW_BETA sets the offset for the damping radius or the power for the zero-damping component in the DFT-D3 methods implemented in the simple-DFT-D3 package.

Mind: Available as of VASP 6.6.0

VDW_BETA allows to set the value of a parameter in the following versions of DFT-D3 (only available in the simple-DFT-D3 package):

Offset [math]\displaystyle{ \beta }[/math] for the damping radius in the modified zero-damping function (IVDW=15 with SDFTD3_DAMPING=mzero).
Power [math]\displaystyle{ \beta }[/math] for the zero-damping component in the optimized-power damping function (IVDW=15 with SDFTD3_DAMPING=optimizedpower). Note that [math]\displaystyle{ \beta-6 }[/math] corresponds to the values of [math]\displaystyle{ \beta }[/math] reported in Ref.^[1].

References

↑ J. Witte, N. Mardirossian, J. B. Neaton, and M. Head-Gordon, Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?, J. Chem. Theory Comput. 13, 2043 (2017).

[witte:jctc:2017-1] J. Witte, N. Mardirossian, J. B. Neaton, and M. Head-Gordon, Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?, J. Chem. Theory Comput. 13, 2043 (2017).

[1]

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References