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SHAKEMAXITER

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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 Sections

SHAKETOL, MDALGO

Examples that use this tag

References