Query regarding an NEB calculation

[Anjali ganai]

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

[Marcella Iannuzzi]

Hi 

There is nothing wrong in this message. 

The input provides 2 set of coordinates corresponding to initial and final configurations

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 

Regards

Marcella

[Anjali ganai]

Thank you very much for the clarification.

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