barostat problem NPT

simin pahlavi simin.... at gmail.com
Fri Jul 6 14:51:37 UTC 2018


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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