[ase-users] no energies in .traj file when running neb calculations with siesta calculator

[Louwerse, M.J. (Manuel)]

Dear All,

When I am running nudged elastic band (neb) calculations with Siesta as calculator, my trajectory files do not contain any energies.
When I run neb calculations with the simple EMT calculator I do get energies written to my trajectory file, and when I do a simple minimization with the siesta calculator also. But when using the combination of neb and siesta no energies are written.
Does anyone have any idea what may cause this and how it can be solved?

Thanks,
Manuel

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