Vdw c6 ref - Revision history

Miguel Caro at 06:45, 27 July 2021

2021-07-27T06:45:06Z

Miguel Caro at 06:40, 27 July 2021

2021-07-27T06:40:02Z

Miguel Caro: Created page with "`vdw_c6_ref` sets the reference atomic $C_6$ parameter for the London-dispersion formula in the van der Waals corrections#Tkatchenk-Scheffler metho..."

2021-07-27T06:39:31Z

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..."

New page

<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 method|Tkatchenko-Scheffler]] van der Waals correction method.

=== Summary ===

{| class="wikitable"
|+ Summary for <code>vdw_c6_ref</code> keyword
! style="text-align:left;"| Required/optional
! style="text-align:left;"| Type
! style="text-align:left;"| Accepted values
! style="text-align:left;"| Default
! style="text-align:left;"| See also
|-
| Optional if '''TurboGAP''' knows the defaults for the given [[species]], mandatory otherwise
| 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.
| [[van der Waals corrections]], <code>[[vdw_type]]</code>, <code>[[vdw_rcut]]</code>, <code>[[vdw_sr]]</code>, <code>[[vdw_c6_ref]]</code>, <code>[[vdw_r0_ref]]</code>, <code>[[vdw_alpha0_ref]]</code>, <code>[[species]]</code>, <code>[[n_species]]</code>
|}

=== 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

@@ Line 22: / Line 22: @@
   [[n_species]] = 2
   [[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

@@ Line 15: / Line 15: @@
 | 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.
-| [[van der Waals corrections]], <code>[[vdw_type]]</code>, <code>[[vdw_rcut]]</code>, <code>[[vdw_sr]]</code>, <code>[[vdw_c6_ref]]</code>, <code>[[vdw_r0_ref]]</code>, <code>[[vdw_alpha0_ref]]</code>, <code>[[species]]</code>, <code>[[n_species]]</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>
 |}

Vdw c6 ref - Revision history

Miguel Caro at 06:45, 27 July 2021

Miguel Caro at 06:40, 27 July 2021

Miguel Caro: Created page with "vdw_c6_ref sets the reference atomic C_6 parameter for the London-dispersion formula in the van der Waals corrections#Tkatchenk-Scheffler metho..."

Miguel Caro: Created page with "`vdw_c6_ref` sets the reference atomic $C_6$ parameter for the London-dispersion formula in the van der Waals corrections#Tkatchenk-Scheffler metho..."