VDW S6: Difference between revisions
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{{TAGDEF|VDW_S6|[real] | {{DISPLAYTITLE:VDW_S6}} | ||
{{TAGDEF|VDW_S6|[real]}} | |||
Description: {{TAG|VDW_S6}} | Description: {{TAG|VDW_S6}} sets a parameter in the damping function of van der Waals methods. | ||
---- | ---- | ||
{{TAG|VDW_S6}} allows to set the value of a parameter in the following methods: | |||
*Scaling <math>s_{6}</math> of the dipole-dipole dispersion of the [[DFT-D2]] ({{TAG|IVDW}}=1), DFT-D3, [[DFT-D4]] ({{TAG|IVDW}}=13), [[DFT-ulg]] ({{TAG|IVDW}}=3), and Tkatchenko-Scheffler methods ({{TAG|IVDW}}=2 and 21). {{TAG|VDW_S6}} can be used for both implementations of DFT-D3: [[DFT-D3]] ({{TAG|IVDW}}=11 or 12) and [[simple-DFT-D3]] ({{TAG|IVDW}}=15). | |||
*Steepness factor <math>a_0</math> in [[DDsC_dispersion_correction|DDsC]] ({{TAG|IVDW}}=4). | |||
{{NB|mind|The setting of <math>s_{6}</math> with {{TAG|VDW_S6}} when {{TAG|IVDW}}{{=}}11 or 12 (VASP implementation of [[DFT-D3]]) is possible since VASP.6.6.0.}} | |||
== Related | == Related tags and articles == | ||
{{TAG|DFT-D2 | {{TAG|IVDW}}, | ||
{{TAG|VDW_S8}}, | |||
[[DFT-D2]], | |||
[[DFT-D3]], | |||
[[simple-DFT-D3]], | |||
[[DFT-D4]], | |||
[[DFT-ulg]], | |||
[[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler method]], | |||
[[Tkatchenko-Scheffler method with iterative Hirshfeld partitioning]], | |||
[[DDsC_dispersion_correction|DDsC]] | |||
{{sc|VDW_S6|Examples|Examples that use this tag}} | {{sc|VDW_S6|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR]] | [[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]] | ||
Latest revision as of 11:11, 2 March 2026
VDW_S6 = [real]
Description: VDW_S6 sets a parameter in the damping function of van der Waals methods.
VDW_S6 allows to set the value of a parameter in the following methods:
- Scaling [math]\displaystyle{ s_{6} }[/math] of the dipole-dipole dispersion of the DFT-D2 (IVDW=1), DFT-D3, DFT-D4 (IVDW=13), DFT-ulg (IVDW=3), and Tkatchenko-Scheffler methods (IVDW=2 and 21). VDW_S6 can be used for both implementations of DFT-D3: DFT-D3 (IVDW=11 or 12) and simple-DFT-D3 (IVDW=15).
- Steepness factor [math]\displaystyle{ a_0 }[/math] in DDsC (IVDW=4).
| Mind: The setting of [math]\displaystyle{ s_{6} }[/math] with VDW_S6 when IVDW=11 or 12 (VASP implementation of DFT-D3) is possible since VASP.6.6.0. |
Related tags and articles
IVDW, VDW_S8, DFT-D2, DFT-D3, simple-DFT-D3, DFT-D4, DFT-ulg, Tkatchenko-Scheffler method, Tkatchenko-Scheffler method with iterative Hirshfeld partitioning, DDsC