TSSEARCH_CG_MAX_ITER (.param)

Keyword type

Integer

Description

This keyword determines the maximum number of conjugate gradient steps performed during an LSTQST transition state search.

This parameter must be greater than 0.

Default

20

Example

TSSEARCH_CG_MAX_ITER : 25
See Also:

CASTEP keyword glossary
CASTEP parameters keywords

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