[CP2K-user] [CP2K:20561] Re: SETUP for AIMD

[Michela Benazzi]

Perfect! I'd love an update, let me know if things work! Helping others 
troubleshoot is a good exercise for me also :)

Michela

On Tuesday, August 13, 2024 at 1:46:19 PM UTC-4 Matteo wrote:

> 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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