IRC MINSTEP: Difference between revisions
No edit summary |
No edit summary |
||
| (5 intermediate revisions by the same user not shown) | |||
| Line 2: | Line 2: | ||
{{TAGDEF|IRC_MINSTEP|real | 0.0250}} | {{TAGDEF|IRC_MINSTEP|real | 0.0250}} | ||
Description: The damped velocity Verlet algorithm for the | Description: Lower limit for the step size (in fs). | ||
----- | |||
The damped-velocity-Verlet algorithm for the [[IRC calculations]] uses an adaptively varying size of the time step. It depends on the estimated accuracy of the previous step. {{TAG|IRC_MINSTEP}} defines the lower limit for the step size in fs. | |||
== Related tags and articles == | == Related tags and articles == | ||
[[IRC calculations]], | |||
{{TAG|IRC_DIRECTION }}, | {{TAG|IRC_DIRECTION }}, | ||
{{TAG|IRC_STOP}}, | {{TAG|IRC_STOP}}, | ||
| Line 11: | Line 15: | ||
{{TAG|IRC_MAXSTEP}}, | {{TAG|IRC_MAXSTEP}}, | ||
{{TAG|IRC_VNORM0}} | {{TAG|IRC_VNORM0}} | ||
[[Category:INCAR tag]][[Category: Transition states]] | |||
Latest revision as of 12:39, 12 November 2023
IRC_MINSTEP = real
Default: IRC_MINSTEP = 0.0250
Description: Lower limit for the step size (in fs).
The damped-velocity-Verlet algorithm for the IRC calculations uses an adaptively varying size of the time step. It depends on the estimated accuracy of the previous step. IRC_MINSTEP defines the lower limit for the step size in fs.
Related tags and articles
IRC calculations, IRC_DIRECTION , IRC_STOP, IRC_DELTA0, IRC_MAXSTEP, IRC_VNORM0