SHAKEMAXITER: Difference between revisions
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== Related tags and articles == | == Related tags and articles == | ||
{{TAG|SHAKETOL}}, | {{TAG|SHAKETOL}}, | ||
{{TAG|SHAKETOLSOFT}}, | |||
{{TAG|MDALGO}} | {{TAG|MDALGO}} | ||
Latest revision as of 10:22, 14 February 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