Dear siesta users, Generally speaking, the density matrix (DM) is duodempotent. I did found it to be true for molecular systems (basis-set-independent) and metallic system (large cluster or slab) with SZ (not involving adsorbates). However, the duodempotent property is not satisfied for metallic systems with SZP or larger basis set. It seems that (for metallic systems) when the basis function becomes more complete (thus more accurate), the duodempotent property fails more terribly. Can anyone tell me why this happens?
Best regards, Walter
