HILLS H: Difference between revisions

Revision as of 06:47, 7 April 2022

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 16:45, 6 April 2022 (view source) Karsai (talk \| contribs) No edit summary ← Older edit		Revision as of 06:47, 7 April 2022 (view source) Karsai (talk \| contribs) No edit summary Newer edit →
Line 23:		Line 23:
	----		----

	[[Category:INCAR ~~tags~~]][[Category:Molecular Dynamics]][[Category:Metadynamics]]		[[Category:INCAR tag]][[Category:Molecular Dynamics]][[Category:Metadynamics]]