Different number of steps for the same job


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turn off semdirect
Pierr-Antoine
I do think that the best solution for benchmarking is not use semi-direct, but use either a) direct or b) full disk-based conventional SCF.
My personal experience is that when you use semi-direct with a combination of disk and memory storage, the integral screening can give "variable results" (especially when running in parallel).

Cheers, Edo