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 using 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