[CP2K-user] MD calculation of NPT_F ensemble including baro- and thermostats at various T

[Lukas C]

Dear Marcella!

Thank you so much for your help! I understand a lot more now. I will try to 
incorporate your advices and keep you updated about any progress.

Best regards,
Lukas

Marcella Iannuzzi schrieb am Montag, 16. November 2020 um 16:27:03 UTC+1:

>
> Dear Lukas, 
>
> It is recommendable to monitor the behaviour of the system at conditions 
> closer to equilibrium. 
> Jumping from 0K to 3000K seems quite ambitious. 
>
> The conserved quantity has to be conserved also with the NPT ensemble, 
> where it is not simply the sum of pot. and kin. energy, but it includes all 
> the due terms of the extended ensemble. If it is not conserved there is a 
> problem.  
> I would be conservative with the choice of the thermostat, Nose-Hoover and 
> CSVR are for sure reliable. 
> Adding a thermostat to the barostat helps in controlling the cell 
> fluctuations, that indeed are quite wild according to the posted example. 
> Anyway, monitoring the stress is also useful to check on the sanity of the 
> system. 
>
> For the annealing, I would rather suggest a step-wise procedure, i.e. 
> running a series of run at increasing temperature  (\Delta T ~ 200 K ), 
> starting always from the previous one. 
>
> Kind regards
> Marcella
>
>
>
>
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