MAX_CG_STEPS (.param)

Keyword type

Integer

Description

This keyword determines the maximum number of conjugate gradient steps in an SCF cycle.

Default

The default depends on the value of ELECTRONIC_MINIMIZER:

• SD then MAX_CG_STEPS : 0
• CG then MAX_CG_STEPS : 4
• RMM/DIIS then MAX_CG_STEPS : 2

If ELECTRONIC_MINIMIZER is not defined, the default is 4.

Example

MAX_CG_STEPS : 5

See Also:

ELECTRONIC_MINIMIZER
CASTEP keyword glossary
CASTEP parameters keywords