DIPOLE_CORRECTION (.param)

Keyword type

String

Description

This keyword specifies the type of dipole correction to apply. Available options are:

• SELFCONSISTENT - dipole correction applied self-consistently to energy, potential, and density.
• STATIC - dipole correction applied non-selfconsistently to the total energy only.
• NONE - no dipole correction is applied.

It is recommended that a minimum of 8 Å vacuum is used throughout.

Default

NONE

Example

DIPOLE_CORRECTION : SELFCONSISTENT

See Also:

DIPOLE_DIR keyword
CASTEP keyword glossary
CASTEP parameters keywords