Default : | EDIFF*10 |
EDIFFG defines the break condition for the ionic relaxation loop.
If the change in the total (free) energy is smaller than EDIFFG between
two ionic steps
relaxation will be stopped.
If EDIFFG is negative it has a different meaning: In this case
the relaxation will stop if all forces
are smaller than EDIFFG
. This
is usually a more convenient setting.
EDIFFG might be 0; in this case the ionic relaxation is stopped after NSW steps. EDIFFG does not apply for MD-simulations.