Vdw c6 ref

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