Tbucko: 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..."

2026-02-14T10:12:56Z

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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{{TAGDEF|SHAKETOLSOFT|[Real]| {{TAG|SHAKETOL}}}}

Description: {{TAG|SHAKETOLSOFT}} specifies the soft tolerance for the SHAKE algorithm (in case VASP was compiled with [[Precompiler options#-Dtbdyn|-Dtbdyn]]).
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Constrained molecular dynamics ({{TAG|MDALGO}}=1 {{!}} 2 {{!}} 3 {{!}} 4 {{!}} 5) are performed using a [[MDALGO#SHAKE|SHAKE algorithm]].

{{TAG|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 ({{TAG|SHAKEMAXITER}}), VASP terminates with an error message. This behavior can be changed by defining the soft convergence tolerance {{TAG|SHAKETOLSOF}} > {{TAG|SHAKETOL}}, in which case the algorithm will not terminate if at least accuracy specified by {{TAG|SHAKETOLSOF}} was reached.

SHAKETOLSOF - Revision history