[CP2K-user] [CP2K:21801] Can CP2K achieve thermodynamic integration similar to that in VASP?

ice ZQing zqlearn123 at gmail.com
Fri Sep 5 08:16:47 UTC 2025


Hello, When I was browsing VASPwiki, I saw In VASP, there is a function to 
perform a Thermodynamic integration from an ideal gas as the reference 
state to a target system with complete interaction  Thermodynamic 
integration calculations - VASP Wiki 
<https://www.vasp.at/wiki/Thermodynamic_integration_calculations>   I would 
like to ask if such an integration can be achieved in CP2K?

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