[CP2K-user] [CP2K:14381] AIMD+Hybrid-Functionals, How to set the MTS and E_box?

[Tiziano Müller]

Hi Lucas,

I haven't checked the code yet, but the epsilon_box is likely referring 
to the screening box used to group charge distributions (\mu\nu| for 
screening. It is described in the implementation paper

https://aip.scitation.org/doi/10.1063/1.2931945
resp. the original paper
https://aip.scitation.org/doi/10.1063/1.2404663

The rest I have to leave to more knowledgeable people.

Best,
Tiziano

On 12/13/20 6:19 AM, Lucas Lodeiro wrote:
> 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 
> <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
> 
> 
> -- 
> You received this message because you are subscribed to the Google 
> Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send 
> an email to cp... at googlegroups.com 
> <mailto:cp... at googlegroups.com>.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/CAOFT4PKNF01%2BExKAKSNmfKEZQ8%2BN3-RSnSymo-Ec5CFmkDOzUg%40mail.gmail.com 
> <https://groups.google.com/d/msgid/cp2k/CAOFT4PKNF01%2BExKAKSNmfKEZQ8%2BN3-RSnSymo-Ec5CFmkDOzUg%40mail.gmail.com?utm_medium=email&utm_source=footer>.

-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch