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