[CP2K-user] [CP2K:16773] Timeconstant of the Nose thermostat chain

Rohan bulmavegeta378 at gmail.com
Fri Mar 25 17:27:54 UTC 2022

Dear all,

What is a good value for the time constant of the Nose thermostat for 
canonical AIMD simulations? The default cp2k value of 1000fs seems too weak 
of a coupling. 

I am new to cp2k and its a little challenging to get my head around so many 
keywords. I am trying to do an NVT equilibration of a solid catalyst system 
with 112 atoms.

Is it OK to use a value of 20fs for production publication type 


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