CALCULATE_BORN_CHARGES (.param)

Keyword type

Logical

Description

This keyword specifies whether to compute Born effective charge tensors as part of a phonon or electric field linear-response calculation.

TRUE means that the calculation of the dielectric permittivity is carried out via a linear response scheme for an applied electric field. The Born effective charges are also evaluated.

This keyword should be set to TRUE if PHONON_CALC_LO_TO_SPLITTING : TRUE or EFIELD_CALC_ION_PERMITTIVITY : TRUE.

Default

TRUE

Example

CALCULATE_BORN_CHARGES : FALSE
See Also:

PHONON_CALC_LO_TO_SPLITTING
EFIELD_CALC_ION_PERMITTIVITY
CASTEP keyword glossary
CASTEP parameters keywords

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