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

[hut... at chem.uzh.ch]

Hi

did you have a look into

tests/QS/regtest-hfx-periodic/h2o-respa.inp

I'm not sure if the comment in the input is correct.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: "Lucas Lodeiro" 
Sent by: cp... at googlegroups.com
Date: 12/13/2020 06:19AM
Subject: [CP2K:14381] AIMD+Hybrid-Functionals, How to set the MTS and E_box?

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 sections there is no key for it. The only key related is RESPA, 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.
 To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAOFT4PKNF01%2BExKAKSNmfKEZQ8%2BN3-RSnSymo-Ec5CFmkDOzUg%40mail.gmail.com.