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