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

[Marcella Iannuzzi]

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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