[ase-users] problem removing rotation and translation in NEB calculations

[Charles-Alexandre Mattelaer]

Dear ASE community

I've stumbled upon a peculiar behaviour of the NEB module when removing
rotation and translation. When enabling the removal, I don't get an energy
for the final image which results in no plots (when e.g. subtracting this
energy from the rest to obtain relative energies) and also errors when
trying to apply the NEB analysis.

I've added example input that generate said problem (trajectory files
seemed to big, even when extracting the last NEB path). No problem
analyzing the trajectory where rotation and translation was allowed. I do
believe that this problem occurs with other (external?) calculators as
well. (Haven't tried it for this particular case.)

It seems that rotation and translation becomes a problem during this
calculation ( i see drifting of the molecule which leads to convergence
issues) so it would be handy if I could properly enable this option.

Any help would be appreciated!

Kind regards

Charles-Alexandre Mattelaer
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