[CP2K-user] [CP2K:19919] Diffusion energy of CO on Cu from NEB

[Deepak Ojha]

Dear CP2K Users/Developers,
I am trying to calculate the diffusion energy of CO molecule on Cu (100) 
surface using the NEB module in CP2K. While existing calculations report 
the barrier for the step diffusion around 30-100 meV 
(https://pubs.acs.org/doi/10.1021/acs.jctc.1c00946) ,  my calculations are 
showing unrealistically high values of nearly 300-500 meV. I have tried to 
change the number of replicas and convergence control parameters but the 
values are not in agreement with the reported values. I have attached the 
input files with the mail.  Can anyone suggest me the plausible issue?

Thanks and Best Regards,
Deepak Ojha 

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