[CP2K-user] barostat problem NPT

Mohammad Hellani mbigb... at gmail.com
Thu Feb 7 14:30:37 UTC 2019

Can you please tell me how you have calculated the pressure? 
i Added in the print of Motion section STRESS_TENSOR but it is writing 1/3 
Trace of Stress Tensor.
is 1/3 Trace of STress Tensor the same as Pressure?
Thanks for your help.

On Friday, 6 July 2018 16:51:37 UTC+2, simin pahlavi wrote:
> Dear Cp2k usrs,
> I am new in CP2K and I am trying to simulate 190 water molecule in T=800 k 
> and P=4500 bar by the means of AIMD.
> I have a question about the barostat in CP2k. According the previous 
> articles I have used CSVR barostat with timecon 2000 fs.
> As I have attached the plot of instantaneous pressure, the fluctuation in 
> pressure are about -4500 to 4500.
> I have tried to change the timecon to the smaller value after 4000 fs 
> relaxation to 1000 but the fluctuation did not change that much.
> I appreciate it if you recommend me a convenient barostat and thermostat 
> for the system in hand.
> Thanks in advance 
> simin
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