GEOM_ENERGY_TOL (.param)

Keyword type

Real

Description

This keyword controls the tolerance for accepting convergence of the free energy per atom during a geometry optimization.

The difference between maximum and minimum values of the free energy over GEOM_CONVERGENCE_WIN iterations must be less than this value.

Default

2×10^-5 eV per atom

Example

GEOM_ENERGY_TOL : 0.00005 eV

See Also:

GEOM_CONVERGENCE_WIN
CASTEP keyword glossary
CASTEP parameters keywords