TSSEARCH_FORCE_TOL (.param)

Keyword type

Real

Description

This keyword controls the tolerance for accepting convergence of the ionic force during a transition state search.

This parameter must be greater than 0.

The maximum value of the ionic force during the last iteration must be less than this value for convergence.

Default

0.005 Hartree Bohr-1

Example

TSSEARCH_FORCE_TOL : 0.007 hartree/bohr
See Also:

CASTEP keyword glossary
CASTEP parameters keywords

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
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