[CP2K-user] [CP2K:20557] Re: SETUP for AIMD

[Michela Benazzi]

Hi Matteo, I can brainstorm with you :)

1) Using double zeta basis sets is good 
2) Try Nose-Hoover thermostat as well. CSVR can be a bit rough. I work with 
liquid metals (in some ways, similar to ILs) and my simulations benefited a 
lot from switching to N-H. 
3) Read some literature on MGGA (meta GGA) functionals for XC potential and 
see what you think. I also noticed a vast improvement when I switched to 
that! 
4) Is there a reason why you are using a MASSIVE thermostat? I am not sure 
what your purpose is, but it means that you are adding a thermal bath for 
every degree of freedom in your system, as opposed to just one for the 
whole system. Do you need to control the temperature/kinetic properties 
separately for subsets of your system? If not, switching to GLOBAL will 
speed up sampling.
5) The default TIME_CON is 1000 fs. Why don't you test lower values for 
thermo/barostat? e.g. 50 fs.

Thank you!

Michela
On Monday, August 12, 2024 at 6:09:14 AM UTC-4 Matteo wrote:

>  have other two questions about ab-initio MD.
> 1)I have a box with around 200 atoms of a ionic liquid (a cluster of three 
> neutral couples). Which combination of DFT Functional and basis set do you 
> suggest for achiving a fast Ab initio MD to arrive at around 30 ps ?
> 2)How parallelize efficiently CP2K. It is better OpenMP or a combination 
> with MPI ?
> I attach also my setup and I am open to all suggestions.
>
>

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