[CP2K-user] [CP2K:20560] Re: SETUP for AIMD

[Matteo]

Thank you very much for your suggestions:
1)I will try with DVZP basis set
2)Yes Nose-Hoover is always better
3)I will try Meta GG for example M06_2X was good in my previous 
calculations.
4)This is just a mistake GLOBAL is ok for me
5)Ok also this should be good with 50 fs.

Il giorno martedì 13 agosto 2024 alle 18:23:57 UTC+2 Michela Benazzi ha 
scritto:

>
> 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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