[CP2K-user] [CP2K:17076] Practicality and reliability of hybrid functional for PBC calculations

[Mostafa Abedi]

Hi Everyone,
I am planning to perform some PBC AIMD simulations for a bulk methane
system containing 100 CH4 molecules. My preference is to use the ωB97M-V or
M06-2X functionals with a triple-zeta basis set. I've been running a test
calculation with ωB97M-V and it seems it's extremely slow even with the SZV
basis set. I'd like to know if there is any way to make it faster. Any
suggestions or help would be greatly appreciated. Many thanks.

Best,
Mostafa

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