Dear siesta users, Generally speaking, the density matrix is duodempotent. I did find 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 how this happens?
Best regards, Walter
