PHONON_SUM_RULE (.param)

Keyword type

Logical

Description

This keyword specifies whether to correct the dynamical matrix explicitly to enforce the acoustic q=0 phonon sum rule, i.e., that 3 modes have zero frequency at q=0.

Default

FALSE

Example

PHONON_SUM_RULE : TRUE
See Also:

CASTEP keyword glossary
CASTEP parameters keywords

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