MAX_SD_STEPS (.param)

Keyword type

Integer

Description

This keyword determines the maximum number of steepest descent steps in an SCF cycle.

Default

The default depends on the value of ELECTRONIC_MINIMIZER:

• SD then MAX_SD_STEPS : 10
• CG then MAX_SD_STEPS : 1
• RMM/DIIS then MAX_SD_STEPS : 1

If ELECTRONIC_MINIMIZER is not defined, the default is 1.

Example

MAX_SD_STEPS : 5

See Also:

ELECTRONIC_MINIMIZER
CASTEP keyword glossary
CASTEP parameters keywords