[CP2K-user] [CP2K:19920] Re: Diffusion energy of CO on Cu from NEB

[Marcella Iannuzzi]

Hi Deepak Ojha 

Have you compared the adsorption energies or other properties to those 
reported in the literature to verify whether  the computational setting are 
accurate enough. 
>From your input I expect that there might be problems related to :
- the slab is small, and it has only three layers
- no k-points are used
- the bottom layer of the slab is  not fixed
- the convergence criterion is not tight enough
- Cu is a metal and the OT approach is not appropriate
- DZVP basis set are not large enough
- the frames are not aligned

Regards
Marcella



On Friday, February 16, 2024 at 4:34:04 PM UTC+1 alwaysi... at gmail.com wrote:

> 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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