[CP2K-user] AIMD+Hybrid-Functionals, How to set the MTS and E_box?

[Lucas Lodeiro]

Hello,
I am reading about how to speed up AIMD+hybrid-functional calculations. I
explore different settings of the CP2K-HF section to accelerate the ERIs
calculations. But reading this paper (
https://aip.scitation.org/doi/10.1063/1.2931945), I see one more eps
keyword, the epsilon_box, and I cannot find it in the manual (the
Eps_schwarz and eps_storage are pretty clear).

Also, the MTS section (multiple time step) shows that a very hge speed up
using a mix between GGA and hybrid calculations for different frames. I
want to do it, but it is not clear how to set up the MTS in the AIMD.In the
HF
<https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/XC/HF.html>
sections
there is no key for it. The only key related is RESPA
<https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/MOTION/MD/RESPA.html>,
but is not clear to me how to activate and use it... I cannot find any
example for this type of calculation.

I am trying PBE0 calculation, and i do not know how MTS uses the XC
section, because the X-GGA portion is 0.75, and in the non-hybrid frames,
does it use the same X-GGA portion or it uses the full one?

If somebody gives me some advice about it, I will appreciate it.

Regards
Lucas Lodeiro
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