Difference between revisions of "Vdw alpha0 ref"
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Miguel Caro (talk | contribs) (Created page with "<code>vdw_alpha0_ref</code> sets the reference atomic polarizability <math>\alpha_0</math> for the van der Waals corrections#Tkatchenk-Scheffler method|Tkatchenko-Scheff...") |
Miguel Caro (talk | contribs) m (→Example) |
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[[n_species]] = 2 | [[n_species]] = 2 | ||
[[species]] = H C | [[species]] = H C | ||
| − | 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 = 3.88 27.8 ! eV * Angstrom^6, one per species | + | [[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_r0_ref]] = 1.64 1.9 ! Angstrom, one per species |
| − | vdw_alpha0_ref = 0.667 1.778 ! Angstrom^3, one per species | + | [[vdw_alpha0_ref]] = 0.667 1.778 ! Angstrom^3, one per species |
Latest revision as of 06:42, 27 July 2021
vdw_alpha0_ref sets the reference atomic polarizability [math]\displaystyle{ \alpha_0 }[/math] for 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_c6_ref, vdw_r0_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
