SHAKEMAXITER: Difference between revisions
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{{TAG|SHAKETOLSOFT}}, | {{TAG|SHAKETOLSOFT}}, | ||
{{TAG|MDALGO}} | {{TAG|MDALGO}} | ||
[[Constrained molecular dynamics]] | |||
{{sc|SHAKEMAXITER|Examples|Examples that use this tag}} | {{sc|SHAKEMAXITER|Examples|Examples that use this tag}} | ||
Latest revision as of 13:28, 28 May 2026
SHAKEMAXITER = [Integer]
Default: SHAKEMAXITER = 1000
Description: SHAKEMAXITER specifies the maximum number of iterations in the SHAKE algorithm (in case VASP was compiled with -Dtbdyn).
Constrained molecular dynamics (MDALGO=1 | 2) are performed using a SHAKE algorithm.[1]
If the error for all geometric constraints does not decrease below a predefined tolerance (SHAKETOL) within the allowed number of iterations, VASP terminates with an error message. The aforementioned maximum number of iterations is set by means of the SHAKEMAXITER tag.
Related tags and articles
SHAKETOL, SHAKETOLSOFT, MDALGO
Constrained molecular dynamics