Difference between revisions of "Vdw sr"
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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...") |
Miguel Caro (talk | contribs) m |
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=== Example === | === Example === | ||
| − | vdw_type = | + | vdw_type = "ts" |
vdw_rcut = 15. | vdw_rcut = 15. | ||
vdw_sr = 0.94 | vdw_sr = 0.94 | ||
Revision as of 06:29, 27 July 2021
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
