Vdw sr

vdw_sr sets the [math]\displaystyle{ s_\text{R} }[/math] parameter of the damping function in the Tkatchenko-Scheffler van der Waals correction method.

Summary

Summary for vdw_sr keyword

Required/optional	Type	Accepted values	Default	See also
Optional	Real	Any positive real	0.94	van der Waals corrections, vdw_type, vdw_rcut, vdw_d, vdw_c6_ref, vdw_r0_ref, vdw_alpha0_ref

Example

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