PHONON_FINE_METHOD (.param)

Keyword type

String

Description

This keyword selects which calculation method to use for phonon calculation on a fine grid:

• NONE - No interpolation, direct calculations
• INTERPOLATE - Use Linear response (density functional perturbation theory) method
• SUPERCELL - Use Finite displacement method

Default

NONE

Example

PHONON_FINE_METHOD : SUPERCELL

See Also:

PHONON_SUPERCELL_MATRIX
CASTEP keyword glossary
CASTEP parameters keywords