ELECTRONIC_MINIMIZER (.param)

Keyword type

String

Description

This keyword controls the method used to minimize electronic states. Available options are:

• SD - minimizer takes up to 10 SD steps.
• CG - minimizer takes one SD step followed by up to 4 CG steps.

The default values for the number of steps can be overwritten using the MAX_SD_STEPS and MAX_CG_STEPS keywords.

Default

CG

Example

ELECTRONIC_MINIMIZER : SD

See Also:

MAX_SD_STEPS
MAX_CG_STEPS
CASTEP keyword glossary
CASTEP parameters keywords