BORN_CHARGE_SUM_RULE (.param)

Keyword type

Logical

Description

This keyword specifies whether to correct the Born effective charge tensor explicitly to enforce the sum rule that effective charges sum to zero.

Default

FALSE

Example

BORN_CHARGE_SUM_RULE : TRUE
See Also:

CASTEP keyword glossary
CASTEP parameters keywords

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
Legal Notices