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 aformentioned maximum number of iterations is set by means of the {{TAG|SHAKEMAXITER}}-tag.
The aforementioned maximum number of iterations is set by means of the {{TAG|SHAKEMAXITER}} tag.


== Related Tags and Sections ==
== 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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[[The_VASP_Manual|Contents]]
[[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]]
 
[[Category:INCAR]][[Category:Dynamics]]

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.

Related tags and articles

SHAKETOL, MDALGO

Examples that use this tag

References