SHAKETOLSOF

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Revision as of 10:12, 14 February 2026 by Tbucko (talk | contribs) (Created page with "{{TAGDEF|SHAKETOLSOFT|[Real]| {{TAG|SHAKETOL}}}} Description: {{TAG|SHAKETOLSOFT}} specifies the soft tolerance for the SHAKE algorithm (in case VASP was compiled with -Dtbdyn). ---- Constrained molecular dynamics ({{TAG|MDALGO}}=1 {{!}} 2 {{!}} 3 {{!}} 4 {{!}} 5) are performed using a SHAKE algorithm. {{TAG|SHAKETOL}} specifies the tolerance for the SHAKE algorithm. If the error for all geometric constraints does not...")
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SHAKETOLSOFT = [Real]
Default: SHAKETOLSOFT = SHAKETOL 

Description: SHAKETOLSOFT specifies the soft tolerance for the SHAKE algorithm (in case VASP was compiled with -Dtbdyn).

Constrained molecular dynamics (MDALGO=1 | 2 | 3 | 4 | 5) are performed using a SHAKE algorithm.

SHAKETOL specifies the tolerance for the SHAKE algorithm. If the error for all geometric constraints does not decrease below this predefined tolerance within the allowed number of iterations (SHAKEMAXITER), VASP terminates with an error message. This behavior can be changed by defining the soft convergence tolerance SHAKETOLSOF > SHAKETOL, in which case the algorithm will not terminate if at least accuracy specified by SHAKETOLSOF was reached.

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