Difference between revisions of "Vdw d"
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Miguel Caro (talk | contribs) (Created page with "<code>vdw_d</code> sets the <math>d</math> parameter of the damping function in the Tkatchenko-Scheffler van der W...") |
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=== Example === | === Example === | ||
| − | vdw_type = "ts" | + | [[vdw_type]] = "ts" |
| − | vdw_rcut = 15. | + | [[vdw_rcut]] = 15. |
| − | vdw_sr = 0.94 | + | [[vdw_sr]] = 0.94 |
| − | vdw_d = 20. | + | [[vdw_d]] = 20. |
| − | vdw_c6_ref = 27.8 ! eV * Angstrom^6, one per species | + | [[vdw_c6_ref]] = 27.8 ! eV * Angstrom^6, one per species |
| − | vdw_r0_ref = 1.9 ! Angstrom, one per species | + | [[vdw_r0_ref]] = 1.9 ! Angstrom, one per species |
| − | vdw_alpha0_ref = 1.778 ! Angstrom^3, one per species | + | [[vdw_alpha0_ref]] = 1.778 ! Angstrom^3, one per species |
Latest revision as of 06:44, 27 July 2021
vdw_d sets the [math]\displaystyle{ d }[/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 | 20. | van der Waals corrections, vdw_type, vdw_rcut, vdw_sr, 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
