The one-center calculation of nitrogen, as defined in examples/mio/skdef.hsd, does currently not converge, seemingly due to numerical instabilities owing to an extremely large basis (MaxPowers=3).
According to my tests, this is the case since (at least) v0.2, i.e. before the mixer overhaul.
The one-center calculation of nitrogen, as defined in
examples/mio/skdef.hsd, does currently not converge, seemingly due to numerical instabilities owing to an extremely large basis (MaxPowers=3).According to my tests, this is the case since (at least) v0.2, i.e. before the mixer overhaul.