TSSEARCH_DISP_TOL (.param)

Keyword type

Real

Description

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

This parameter must be greater than 0.

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

Default

0.01 Bohr

Example

TSSEARCH_DISP_TOL : 0.012 Bohr
See Also:

CASTEP keyword glossary
CASTEP parameters keywords

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