[CP2K-user] [CP2K:22177] Unusual energy behavior for one image during NEB calculation (B-NEB)

[Branislav Milovanović]

Dear CP2K developers/users,

I am running a NEB calculation in CP2K and I observe an unusual behavior 
for one replica (structure/image 3). In the attached energy profiles, all 
images evolve smoothly except image 3, which shows a noticeable deviation 
in the first couple iterations

The system is in triplet state and the calculation uses a hybrid meta-GGA 
functional (M06-2X) with GAPW.

I have also attached the relevant DFT and BAND input sections.

What could cause one specific NEB image to behave differently during the 
optimization, while all neighboring images remain smooth? 

Could this be related to small spring constant (K_SPRING 0.02) or use of 
DIIS optimizer in NEB? Or I am just using NEB in a wrong way?

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