[QE-users] How to quess computational expenses for small organic molecular crystals (PBE0 functional) ...

[Lorenzo Paulatto]

> 2) I belive the k-points should be include in form
> Nkpoits * N^3 to get a complexity guess, because each k-point is
> just an additional calculation of a N^3 system ...
>

Hello,
this is not true for exact exchange, where the Fock operator acts on every couple of k-points. In this case, the times scales with Nkpoints^2. You can limit the range of the exchange, and recover the linear behavior over a certain grid size, by setting nq1x, nq2x and nq3x by hand. Convergence testing is required.

--
Lorenzo Paulatto - Paris

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