ELEC_ENERGY_TOL (.param)

Keyword type

Real

Description

This keyword controls the tolerance for accepting convergence of the total energy in an electronic minimization.

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

Default

1x10-5 eV per atom

Example

ELEC_ENERGY_TOL : 0.00007 eV
See Also:

ELEC_CONVERGENCE_WIN
CASTEP keyword glossary
CASTEP parameters keywords

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
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