[CP2K-user] [CP2K:17294] Re: Query regarding an NEB calculation

Marcella Iannuzzi marci.akira at gmail.com
Sat Jul 9 11:43:49 UTC 2022


There is nothing wrong in this message. 
The input provides 2 set of coordinates corresponding to initial and final 
It also specifies that the NEB should be constituted by 10 replicas, hence 
the missing 8 set of coordinates are automatically generated by the code 
based on linear interpolation between the provided ones. This is a very 
common way of initialising the NEB 


On Saturday, July 9, 2022 at 11:45:10 AM UTC+2 Anjali ganai wrote:

> Dear All,
> I have been trying this NEB tutorial on cp2k
> https://www.cp2k.org/exercises:2019_uzh_acpc2:ex03
> While running the NEB calculation, I get these lines in the output file
> Building initial set of coordinates. START
>  NEB| The number of replica in the input is different from the number
>  NEB| of replica requested for NEB. More Replica will be interpolated.
>  NEB| Therefore the possibly provided velocities will not be read.
> I have mentioned NUMBER_OF_REPLICA 10 in the input file. Can someone say 
> why is this message appearing in the output file? What changes do I need to 
> do in the input file ?Any suggestion is highly appreciated.(input file , 
> output file , reactant and product .xyz files attached)
> Thanks in advance.
> Regards
> Anjali
> Regards,
> Anjali

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