Vdw sr
Revision as of 06:28, 27 July 2021 by Miguel Caro (talk | contribs) (Created page with "<code>vdw_sr</code> sets the <math>s_\text{R}</math> parameter of the damping function in the Tkatchenko-Scheffler...")
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
| 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 = none 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
