Vdw c6 ref

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vdw_c6_ref sets the reference atomic [math]\displaystyle{ C_6 }[/math] parameter for the London-dispersion formula in the Tkatchenko-Scheffler van der Waals correction method.

Summary

Summary for vdw_c6_ref keyword
Required/optional Type Accepted values Default See also
Optional if TurboGAP knows the defaults for the given species, mandatory otherwise Real array with dimension n_species Any real array with dimension n_species TurboGAP will try to set defaults for known elements, 0. otherwise; TurboGAP will print a WARNING if it does not know any defaults. van der Waals corrections, vdw_type, vdw_rcut, vdw_sr, vdw_d, vdw_r0_ref, vdw_alpha0_ref, species, n_species

Example

n_species = 2
species = H C
vdw_type = "ts"
vdw_rcut = 15.
vdw_sr = 0.94
vdw_d = 20.
vdw_c6_ref = 3.88 27.8 ! eV * Angstrom^6, one per species
vdw_r0_ref = 1.64 1.9 ! Angstrom, one per species
vdw_alpha0_ref = 0.667 1.778 ! Angstrom^3, one per species