[CP2K-user] CI-NEB calculation: how to control the spin of every replica?

[Stefano Ferrero]

Dear CP2K experts,

I have just started using CP2K and I would be really thankful if anybody 
can help me.
I am studying the reaction between an oxygen atom and an hydrogen atom on 
an ice surface. I have optimized the stationary points (O and H separated 
as the initial state and the final product OH) at a PBE-D3 level. 
Now I want to find the TS of the reaction and I am doing a CI-NEB 
calculation.
For the reaction to occur, if I am not mistaken, the multiplicity of the 
system should be 2, e.g. with the oxygen atom with its two unpaired 
electrons spin up and the hydrogen atom with its unpaired electron spin 
down or vice versa and I accomplished it using a broken symmetry scheme. 

Will the broken symmetry approach be applied also in the replicas generated 
by the program or not?
if not, how can I control the spin situation in the replicas that are 
generated by the program? 
Are there any other strategies to find the TS avoiding the NEB calculation 
but remaining sure about the spin situation of the system?

I have attached my input, initial and final state.

Thank you for your help
Stefano Ferrero 
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