[CP2K-user] [CP2K:21396] CO dissociationi in metadynamics of simulating CO desorption from surface

[Guozhen Zhang]

Dear CP2K developers and users,

     I am running a metadynamics simulation of CO desorption from Cu(111) 
surface. The CV is set to be the midpoint of CO to the plane of the third 
Cu layer (top panel). However, during the AIMD run using PBE functional and 
CUTOFF of 350 Ry, the CO molecule and some water molecules break down 
(bottom panel), which is unphysical. What is the likely cause of this 
phenomenon? Is there anyway to prevent it?

      You comments are appreciated in advance!

      Guozhen

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