MD_ELEC_ENERGY_TOL (.param)

Keyword type

Real

Description

This keyword controls the tolerance for accepting convergence of the total energy in an electronic minimization during a molecular dynamics run.

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

Default

By default this has the same value as ELEC_ENERGY_TOL.

Example

MD_ELEC_ENERGY_TOL : 0.00007 eV

See Also:

ELEC_ENERGY_TOL
MD_ELEC_CONVERGENCE_WIN
CASTEP keyword glossary
CASTEP parameters keywords