SHAKETOL: Difference between revisions
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{{TAGDEF|SHAKETOL|[Real]|<math>10^{-5}</math>}} | {{TAGDEF|SHAKETOL|[Real]|<math>10^{-5}</math>}} | ||
Description: {{TAG|SHAKETOL}} specifies the tolerance for the SHAKE algorithm (in case VASP was compiled with [[ | Description: {{TAG|SHAKETOL}} specifies the tolerance for the SHAKE algorithm (in case VASP was compiled with [[Precompiler options#-Dtbdyn|-Dtbdyn]]). | ||
---- | ---- | ||
Constrained molecular dynamics ({{TAG|MDALGO}}=1 {{!}} 2) are performed using a [[MDALGO#SHAKE|SHAKE algorithm]].<ref name="Ryckaert77"/> | Constrained molecular dynamics ({{TAG|MDALGO}}=1 {{!}} 2) are performed using a [[MDALGO#SHAKE|SHAKE algorithm]].<ref name="Ryckaert77"/> | ||
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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. | 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. | ||
== Related | == Related tags and articles == | ||
{{TAG|SHAKEMAXITER}}, | {{TAG|SHAKEMAXITER}}, | ||
{{TAG|MDALGO}} | {{TAG|MDALGO}} | ||
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---- | ---- | ||
[[Category:INCAR]][[Category: | [[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]] | ||
Latest revision as of 14:15, 16 October 2024
SHAKETOL = [Real]
Default: SHAKETOL =
Description: SHAKETOL specifies the tolerance for the SHAKE algorithm (in case VASP was compiled with -Dtbdyn).
Constrained molecular dynamics (MDALGO=1 | 2) 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.