MAX_DIIS_STEPS (.param)

Keyword type

Integer

Description

This keyword determines the maximum number of RMM/DIIS steps in an SCF cycle.

Default

The default depends on the value of ELECTRONIC_MINIMIZER:

• SD then MAX_DIIS_STEPS : 0
• CG then MAX_DIIS_STEPS : 0
• RMM/DIIS then MAX_DIIS_STEPS : 7

If ELECTRONIC_MINIMIZER is not defined, the default is 0.

Example

MAX_DIIS_STEPS : 5

See Also:

ELECTRONIC_MINIMIZER
CASTEP keyword glossary
CASTEP parameters keywords