IRC MINSTEP: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
Line 2: Line 2:
{{TAGDEF|IRC_MINSTEP|real | 0.0250}}
{{TAGDEF|IRC_MINSTEP|real | 0.0250}}


Description: The damped velocity Verlet algorithm for the {{TAG|IRC calculations}} uses a variable step size that dependence on the estimated accuracy of the previous step. The parameter {{TAG|IRC_MINSTEP}} defines the lower limit for the step size (in fs).
Description: defines the 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 is dependent 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 ==
{{TAG|IRC calculations}},
[[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]]

Revision as of 12:35, 12 November 2023

IRC_MINSTEP = real
Default: IRC_MINSTEP = 0.0250 

Description: defines the 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 is dependent 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