[ase-users] neb documentation hard to understand

[Ask Hjorth Larsen]

Dear Markus

2016-12-05 9:15 GMT+01:00 Markus Kaukonen via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Dear All,
>
> I'm trying to understand the traj file in connection with neb calculations.
>
> In
> https://wiki.fysik.dtu.dk/ase/ase/neb.html#the-neb-class
>
> 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'

qn is the 'optimizer' variable a few lines above.  I just committed a
fix; now it will be called 'opt' consistently.

>
>
> Another thing:
> How does one get the energy related to a traj structure file?
> Is the easiest way:
> """
> atoms = read('A.traj')
> print(atoms.get_calculator().get_potential_energy(image))
> """
>
> Terveisin, Markus

read('md.anneal.jun7.Au.traj@:')

The part after @ can also be things like 5:10, -1, etc.

Best regards
Ask

>
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