MD_ELEC_CONVERGENCE_WIN (.param)

Keyword type

Integer

Description

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

The total energy or eigenvalue must lie within MD_ELEC_ENERGY_TOL or MD_ELEC_EIGENVALUE_TOL respectively, for the last MD_ELEC_CONVERGENCE_WIN iterations for the convergence criteria to be met.

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

Default

By default this has the same value as ELEC_CONVERGENCE_WIN.

Example

MD_ELEC_CONVERGENCE_WIN : 4

See Also:

MD_ELEC_ENERGY_TOL
MD_ELEC_EIGENVALUE_TOL
ELEC_CONVERGENCE_WIN
CASTEP keyword glossary
CASTEP parameters keywords