Hello all, Thanks Stefano and Brad for responding so quickly!
It indeed runs with a truly massive cutoff (roughly 80 Ry), with regular Davidson diag (level 4); the 7 needed scf steps took 2:35:24s on 128 processors (Cray XT4). The issue is definitely related to needing more PWs, although I do not understand why such an enormous number is needed. Indeed, with a reasonable cutoff yielding several tens of thousands of PWs (more than twice 4*states), seeking to obtain ~3300 KS states did not seem - in my na?vet?- to be outrageous. With the large cutoff quoted above, 104415 PWs are used. I will check how much lower the cutoff can be if diagonalizing using Davidson level 2. Thanks again, Joseph Turnbull Department of Physics North Carolina State University
