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