21.8.2 Convergence thresholds

Convergence thresholds can be modified using

ACCURACY,[GRADIENT=conv][,STEP=sconv][,ENERGY=econv]

where

conv

Threshold for orbital gradient (default $10^{-2}$).)

econv

Threshold for change of total energy (default $10^{-6}$).

sconv

Threshold for size of step (default $10^{-3}$).

The default values can be modified using the global GTHRESH command (see section 4.11). Normally, the above default values are appropriate.