ELEC_CONVERGENCE_WIN (.param)

Keyword type

Integer

Description

This keyword determines the size of the convergence window during a electronic minimization run.

The total energy or eigenvalue must lie within ELEC_ENERGY_TOL or ELEC_EIGENVALUE_TOL respectively, for the last ELEC_CONVERGENCE_WIN iterations for the convergence criteria to be met.

The value of ELEC_CONVERGENCE_WIN must be greater than or equal to 2.

Default

3

Example

ELEC_CONVERGENCE_WIN : 4
See Also:

ELEC_ENERGY_TOL
ELEC_EIGENVALUE_TOL
CASTEP keyword glossary
CASTEP parameters keywords

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