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

[Anjali ganai]

Thank you very much for the clarification.

On Sat, 9 Jul 2022, 5:13 pm Marcella Iannuzzi, <marci.akira at gmail.com>
wrote:

> 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
>
>
> 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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