For some rare cases the default threshold in ecpint.hpp (1e-15) is not tight enough. During a transition-state search
we encountered a structure that failed (dE[SCF] ~ 15.a.u.), but it worked fine for thresh=1e-17.
Although the default settings work fine for most cases, I'd suggest to tighten the default just to be on the safe side.
For some rare cases the default threshold in ecpint.hpp (1e-15) is not tight enough. During a transition-state search
we encountered a structure that failed (dE[SCF] ~ 15.a.u.), but it worked fine for thresh=1e-17.
Although the default settings work fine for most cases, I'd suggest to tighten the default just to be on the safe side.