HILLS H: Difference between revisions

Revision as of 09:30, 15 October 2024

HILLS_H = [Real]
Default: HILLS_H = $10^{-3}$

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

{\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\}}. }

Thre parameters (HILLS_H, HILLS_W, and HILLS_BIN) must be provided by the user.

The height of the Gaussian hills $h$ (in eV) is set by HILLS_H.

Revision as of 08:16, 29 March 2024 (view source) Schlipf (talk \| contribs) (→‎Related tags and articles) ← Older edit		Revision as of 09:30, 15 October 2024 (view source) Karsai (talk \| contribs) (→‎Related tags and articles) Newer edit →
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	[[Category:INCAR tag]][[Category:Molecular dynamics]][[Category:Metadynamics]]		[[Category:INCAR tag]][[Category:Molecular dynamics]][[Category:Advanced molecular-dynamics sampling]][[Category:Metadynamics]]