SHAKEMAXITER: Difference between revisions
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[[Category:INCAR tag]][[Category:Molecular dynamics]][[Category:Constrained molecular dynamics]] | [[Category:INCAR tag]][[Category:Molecular dynamics]][[Category:Advanced molecular-dynamics sampling]][[Category:Constrained molecular dynamics]] | ||
Revision as of 09:28, 15 October 2024
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.