[CP2K-user] [CP2K:19133] RPMD simulations with PILE thermostat

liu xiangyang lxylyqjyx at gmail.com
Fri Jul 21 08:22:01 UTC 2023

Dear all:
I have tried to perform an RPMD simulation with PILE thermostat. However, 
when I check the output energies in the energy.dat file, I found that the 
ConQty values are not constant and will increase a lot with the increase of 
the bead numbers. 
I wonder whether it is correct or there is something wrong with my inputs.


PS. I have attached the input and the energy.dat files with 10 beads.

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