HILLS H

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).

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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.

Related tags and articles

Metadynamics, HILLS_W, HILLS_BIN, MDALGO

Examples that use this tag

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