[ase-users] Query about NEB

[Protik Das]

I see.

What if the images needed different number of steps for the relaxation?

On Mon, Mar 6, 2017 at 5:29 AM Ask Hjorth Larsen <asklarsen at gmail.com>
wrote:

Hi Protik

2017-03-06 9:21 GMT+01:00 Protik Das via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Hi,
>
> I have been trying to understand the NEB example
> (
https://wiki.fysik.dtu.dk/ase/tutorials/neb/diffusion.html#diffusion-tutorial
).
>
> In the script where the neb.traj file is manipulated, the last 5 images
are
> read. I am confused about how the trajectory file is organized. In the
> example there are 5 images including the initial and final position. Does
> that mean the last 5 structures are the relaxed structure of the 5 images
> that were provided? I just started working with trajectory files, so I may
> have been missing something.

Yes, the trajectory is all five images from first iteration, then all
five images of next iteration and so on until the end.

Best regards
Ask

>
> Thanks.
> --
> Protik Das,
> ECE Graduate Student,
> LATTE (http://latte.ece.ucr.edu),
> University of California, Riverside.
>
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-- 
Protik Das,
ECE Graduate Student,
LATTE (http://latte.ece.ucr.edu),
University of California, Riverside.
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