Difference between revisions of "Vdw c6 ref"
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Miguel Caro (talk | contribs) (Created page with "<code>vdw_c6_ref</code> sets the reference atomic <math>C_6</math> parameter for the London-dispersion formula in the van der Waals corrections#Tkatchenk-Scheffler metho...") |
Miguel Caro (talk | contribs) |
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| Any real array with dimension <code>[[n_species]]</code> | | Any real array with dimension <code>[[n_species]]</code> | ||
| '''TurboGAP''' will try to set defaults for known elements, 0. otherwise; '''TurboGAP''' will print a WARNING if it does not know any defaults. | | '''TurboGAP''' will try to set defaults for known elements, 0. otherwise; '''TurboGAP''' will print a WARNING if it does not know any defaults. | ||
| − | | [[van der Waals corrections]], <code>[[vdw_type]]</code>, <code>[[vdw_rcut]]</code>, <code>[[vdw_sr]]</code>, <code>[[ | + | | [[van der Waals corrections]], <code>[[vdw_type]]</code>, <code>[[vdw_rcut]]</code>, <code>[[vdw_sr]]</code>, <code>[[vdw_d]]</code>, <code>[[vdw_r0_ref]]</code>, <code>[[vdw_alpha0_ref]]</code>, <code>[[species]]</code>, <code>[[n_species]]</code> |
|} | |} | ||
Revision as of 06:40, 27 July 2021
vdw_c6_ref sets the reference atomic [math]\displaystyle{ C_6 }[/math] parameter for the London-dispersion formula in the Tkatchenko-Scheffler van der Waals correction method.
Summary
| Required/optional | Type | Accepted values | Default | See also |
|---|---|---|---|---|
| Optional if TurboGAP knows the defaults for the given species, mandatory otherwise | Real array with dimension n_species
|
Any real array with dimension n_species
|
TurboGAP will try to set defaults for known elements, 0. otherwise; TurboGAP will print a WARNING if it does not know any defaults. | van der Waals corrections, vdw_type, vdw_rcut, vdw_sr, vdw_d, vdw_r0_ref, vdw_alpha0_ref, species, n_species
|
Example
n_species = 2 species = H C vdw_type = "ts" vdw_rcut = 15. vdw_sr = 0.94 vdw_d = 20. vdw_c6_ref = 3.88 27.8 ! eV * Angstrom^6, one per species vdw_r0_ref = 1.64 1.9 ! Angstrom, one per species vdw_alpha0_ref = 0.667 1.778 ! Angstrom^3, one per species
