SHAKETOL

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SHAKETOL = [Real]
Default: SHAKETOL = [math]\displaystyle{ 10^{-5} }[/math] 

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.

Related Tags and Sections

SHAKEMAXITER, MDALGO

References

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

Contents

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