[CP2K-user] [CP2K:14382] AIMD+Hybrid-Functionals, How to set the MTS and E_box?

[Lucas Lodeiro]

Hi Tiziano,

It is no so clear to me yet how the eps_box is defined in CP2K, I read the
implementation paper (the first on your mail), and there I knew its
existence for the first time. Could you share to me the name of the keywork
which controls it? or where can I find it in the output? Is there a keyword
?

Respect to your second paper, I do not understand, it is the HSE06
definition, I cannot figure how is related with RESP... by the way, the
Martyna and Tuckerman paper (reference 37 in the implementation paper)
shows the full equations of RESP and their application using two differents
time steps for short and long forces (GGA and Hybrid forces in this case).
It is not difficult for me to understand the procedure, but I do not know
how to control it yet.

Regards!

El dom, 13 dic 2020 a las 5:27, Tiziano Müller (<tiziano... at chem.uzh.ch>)
escribió:

> 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
> >
> >
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>
> --
> 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
>
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