SHAKEMAXITER: Difference between revisions

Revision as of 12:47, 13 March 2019

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

↑ J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comp. Phys. 23, 327 (1977).

Contents

[Ryckaert77-1] J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comp. Phys. 23, 327 (1977).

[1]

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