[ase-users] neb documentation hard to understand

Markus Kaukonen markus.kaukonen at iki.fi
Mon Dec 5 09:15:41 CET 2016

Dear All,

I'm trying to understand the traj file in connection with neb calculations.


there are lines:


For the example above, you can write the images to individual trajectory
files like this:

for i in range(1, 4):
    qn.attach(io.Trajectory('A2B-%d.traj' % i, 'w', images[i]))


but I cannot find anything related to 'qn'

Another thing:
How does one get the energy related to a traj structure file?
Is the easiest way:
atoms = read('A.traj')

Terveisin, Markus

--Markus.Kaukonen at iki.fi
--office: www.helsinki.fi/kemia/svenskakemen/index_eng.html
--home: Viinirinne 3 F 12, 02630 Espoo, FIN
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