HILLS H: Difference between revisions
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{{DISPLAYTITLE:HILLS_H}} | |||
{{TAGDEF|HILLS_H|[Real]|<math>10^{-3}</math>}} | {{TAGDEF|HILLS_H|[Real]|<math>10^{-3}</math>}} | ||
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The height of the Gaussian hills <math>h</math> (in eV) is set by {{TAG|HILLS_H}}. | The height of the Gaussian hills <math>h</math> (in eV) is set by {{TAG|HILLS_H}}. | ||
== Related | == Related tags and articles == | ||
{{TAG|HILLS_W}}, | {{TAG|HILLS_W}}, | ||
{{TAG|HILLS_BIN}}, | {{TAG|HILLS_BIN}}, | ||
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---- | ---- | ||
[[Category:INCAR]][[Category:Molecular Dynamics]][[Category:Metadynamics]] | [[Category:INCAR tags]][[Category:Molecular Dynamics]][[Category:Metadynamics]] | ||
Revision as of 16:45, 6 April 2022
HILLS_H = [Real]
Default: HILLS_H = [math]\displaystyle{ 10^{-3} }[/math]
Description: HILLS_H specifies the height of the Gaussian hill (in eV) used in metadynamics (in case VASP was compiled with -Dtbdyn).
In metadynamics (MDALGO=11 | 21), the bias potential is given as
- [math]\displaystyle{ \tilde{V}(t,\xi) = h \sum_{i=1}^{\lfloor t/t_G \rfloor} \exp{\left\{ -\frac{|\xi^{(t)}-\xi^{(i \cdot t_G)}|^2}{2 w^2} \right\}}. }[/math]
Thre parameters (HILLS_H, HILLS_W, and HILLS_BIN) must be provided by the user.
The height of the Gaussian hills [math]\displaystyle{ h }[/math] (in eV) is set by HILLS_H.