[ase-users] Restarting NEB job with different n_images

Reza Behjatmanesh-Ardakani reza.b.m.a at gmail.com
Fri Feb 21 09:21:06 CET 2020


Hi, I have run a NEB job with a normal image number. However, it seems that
there are more steps, and need to increase image numbers. I have saved
trajectory file from previous killed job. Now, I want to restart NEB with
higher images. How can I do that?
At first I read total images from path.traj file:
images=read('path.traj at -7:')
Now, I need to interpolate between images (increasing 5 to 10 with initial
and final becomes 12). I know that I should use NEB.idpp_interpolate(), but
don't know how. Unfortunately, there is not example in the site.
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