[CP2K-user] [CP2K:16890] Slow force calculation step timing using hybrid functionals

Бранислав Миловановић dr.branislavm at gmail.com
Tue Apr 26 14:10:34 UTC 2022


Dear CP2K users,

I'm experiencing problems when using hybrid functionals such as B3LYP or 
M062X and while optimizing simple test system (hydrogen bonded acetic acid 
dimer).

SCF convergence appears to be fast and normal but the Force calculation 
step is extremely slow. Maybe I made some mistake in the input file?

I attached my input files and output file (B3LYP).
Also, I don't really understand the timings at the end output file.

Thanks in advance!
Branislav

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