Vdw sr
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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 = "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