[Pw_forum] Estimate time for relaxing bigger unit cells?

[Rojas Solorzano, Tomas]

Dear QE community,


I am looking for a way to get a rough estimate of the time for a relaxation of a 64 atoms unit cell based on the time that takes a 8 atom unit cell of the same system. I am supposed to request for an allocation in the cluster and for my project will need to relax several unit cells of that size.

I am aware of the formula in the documentation to estimate the SCF calculations but I though there might be tips for the relaxation. My initial try was to relax the 64 unit cell for a few hours and estimate it by comparing to the small one, but I am not sure how.


Regards and Thank you!.


Tomas R

Ohio University
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