[ase-users] NEB algorithm: calculation of variable t1 and climbing force

[Divya Bohra - TNW]

Dear All,

I notice that the NEB implementation in ASE uses the tangential force between the first 2 images (images[0] and images[1]) for the variable t1 instead of using the force between the images[i-1] and images[i] just like t2 is between image i and i+1. The Henkelman et al. reference article used for the script also applies the tangential force between i-1 and i image for t1. Can someone help me understand why the ase neb works differently? Is this deviation from the proposed algorithm intentionally done and for what reason?

Secondly, the true perpendicular force has not been removed from the climbing force and the current algorithm only reverses and tangential force without removing the perpendicular component. Is there a reason for this?

Thanks in advance!

Cheers,
Divya
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