[CP2K-user] [CP2K:22205] Regarding improvement of speed calculation HSE06

[Lorenzo Lagasco]

Good afternoon everyone,

I am writing to ask for advice on how to improve the computational
efficiency of an HSE06 calculation used to evaluate inter-state couplings
between diabatic states in a slab–organic dye system (using the Kondov
diabatization scheme, system containing 395 atoms). I have attached the
input file for reference. In a preliminary test on a CPU-only machine
(single node with 52 processors), a single SCF iteration takes
approximately 30 minutes.

Any suggestions would be greatly appreciated.

Best regards

Lorenzo Lagasco

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