HILLS H: Difference between revisions

Latest revision as of 08:16, 29 March 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

{\tilde {V}}(t,\xi )=h\sum _{i=1}^{\lfloor t/t_{G}\rfloor }\exp {\left\{-{\frac {|\xi ^{(t)}-\xi ^{(i\cdot t_{G})}|^{2}}{2w^{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.

@@ Line 1: / Line 1: @@
-{{DISPLAYTITLE:HILLS_H}}
+{{DISPLAYTITLE:HILLS_H}}{{TAGDEF|HILLS_H|[Real]|<math>10^{-3}</math>}}
-{{TAGDEF|HILLS_H|[Real]|<math>10^{-3}</math>}}
 Description: {{TAG|HILLS_H}} specifies the height of the Gaussian hill (in eV) used in metadynamics (in case VASP was compiled with [[Precompiler_flags|-Dtbdyn]]).
@@ Line 19: / Line 17: @@
 {{TAG|HILLS_W}},
 {{TAG|HILLS_BIN}},
+{{FILE|HILLSPOT}},
 {{TAG|MDALGO}}
@@ Line 24: / Line 23: @@
 ----
-[[Category:INCAR tag]][[Category:Molecular Dynamics]][[Category:Metadynamics]]
+[[Category:INCAR tag]][[Category:Molecular dynamics]][[Category:Metadynamics]]