SHAKETOLSOFT: Difference between revisions
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Description: {{TAG|SHAKETOLSOFT}} specifies the soft tolerance for the SHAKE algorithm (in case VASP was compiled with [[Precompiler options#-Dtbdyn|-Dtbdyn]]). | 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]]. | Constrained molecular dynamics ({{TAG|MDALGO}}=1 {{!}} 2 {{!}} 3 {{!}} 4 {{!}} 5) are performed using a [[MDALGO#SHAKE|SHAKE algorithm]].<ref name="Ryckaert77"/> | ||
{{TAG|SHAKETOL}} specifies the tolerance for the 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|SHAKETOLSOFT}} > {{TAG|SHAKETOL}}, in which case the algorithm will not terminate if at least accuracy specified by {{TAG|SHAKETOLSOFT}} was reached. | 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|SHAKETOLSOFT}} > {{TAG|SHAKETOL}}, in which case the algorithm will not terminate if at least accuracy specified by {{TAG|SHAKETOLSOFT}} was reached. | ||
== Related tags and articles == | |||
{{TAG|SHAKETOLSOFT}}, | |||
{{TAG|SHAKEMAXITER}}, | |||
{{TAG|MDALGO}} | |||
{{sc|SHAKETOL|Examples|Examples that use this tag}} | |||
== References == | == References == | ||
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<ref name="Ryckaert77">[http://dx.doi.org/10.1016/0021-9991(77)90098-5 J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comp. Phys. 23, 327 (1977).]</ref> | <ref name="Ryckaert77">[http://dx.doi.org/10.1016/0021-9991(77)90098-5 J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comp. Phys. 23, 327 (1977).]</ref> | ||
</references> | </references> | ||
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[[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]] | [[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]] | ||
Latest revision as of 10:23, 14 February 2026
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.[1]
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 SHAKETOLSOFT > SHAKETOL, in which case the algorithm will not terminate if at least accuracy specified by SHAKETOLSOFT was reached.
Related tags and articles
SHAKETOLSOFT, SHAKEMAXITER, MDALGO