[ase-users] NEB issues

Alaithan, Zainab z.alaithan17 at imperial.ac.uk
Mon Feb 24 22:03:41 CET 2020


Dear are-users,

Attached is the trajectory file as well as the log file from my NEB calculation. My NEB calculations don't converge at all. I was attempting to find why when I noticed that the fmax reported in the log file is not the actual fmax if I read the images of the same step. I have 5 images +initail and final and I read the last step from the trajectory file using:

read('neb_cluster.traj at -7:')

I will appreciate it if the developers could have a look and inspect that everything is ok.

Regards,
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