[ase-users] no energies in trajectory file for specific combination of siesta and neb

[Louwerse, M.J. (Manuel)]

Dear askhl,

Thank you that you are willing to have a look at my files.
Herewith my py-script and resulting traj-file. For completeness, I also included the xyz-files needed to run the job and the standard output.
If you would want to run this, it takes many hours..., but I am sure the exact same thing would happen with a two-atom input and only a few neb steps for testing.

The issues is that I don't get any energies in the trajectory file, while I do get them if I run a neb calculation with the EMT calculator, and I also get energies in the trajectory file when I run a simple optimization with siesta as calculator, but for the combination of neb and siesta I suddenly don't get any energies in the .traj file.

I hope you can find the problem. Already many thanks in advance!

Kind regards,
Manuel


................................................................................................
Dr. Manuel J. Louwerse
Inorganic Chemistry and Catalysis
Debye Institute for Nanomaterials Science
Utrecht University
Universiteitsweg 99
3584 CG Utrecht (NL)
T +31 (0)622736090

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