PHONON_ENERGY_TOL (.param)

Keyword type

Real

Description

This keyword controls the tolerance for accepting convergence of the force constants during a phonon calculation.

The difference between maximum and minimum second order energies over PHONON_CONVERGENCE_WIN iterations must be less than this value.

Default

The default value is the same as ELEC_ENERGY_TOL.

Example

PHONON_ENERGY_TOL : 0.00007 eV

See Also:

ELEC_ENERGY_TOL
PHONON_CONVERGENCE_WIN
CASTEP keyword glossary
CASTEP parameters keywords