SHAKEMAXITER: Difference between revisions
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{{TAGDEF|SHAKEMAXITER|[Integer]|1000}} | {{TAGDEF|SHAKEMAXITER|[Integer]|1000}} | ||
Description: {{TAG|SHAKEMAXITER}} specifies the maximum number of iterations in the SHAKE algorithm (in case VASP was compiled with -Dtbdyn). | Description: {{TAG|SHAKEMAXITER}} specifies the maximum number of iterations in the SHAKE algorithm (in case VASP was compiled with [[Precompiler options#-Dtbdyn|-Dtbdyn]]). | ||
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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"/> | ||
If the error for all geometric constraints does not decrease below a predefined tolerance ({{TAG|SHAKETOL}}) within the allowed number of iterations, VASP terminates with an error message. | If the error for all geometric constraints does not decrease below a predefined tolerance ({{TAG|SHAKETOL}}) within the allowed number of iterations, VASP terminates with an error message. | ||
The | The aforementioned maximum number of iterations is set by means of the {{TAG|SHAKEMAXITER}} tag. | ||
== Related | == Related tags and articles == | ||
{{TAG|SHAKETOL}}, | {{TAG|SHAKETOL}}, | ||
{{TAG|MDALGO}} | {{TAG|MDALGO}} | ||
{{sc|SHAKEMAXITER|Examples|Examples that use this tag}} | |||
== References == | == References == | ||
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[[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]] | |||
[[Category:INCAR]][[Category: | |||
Latest revision as of 14:15, 16 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.