[ase-users] Query about NEB

[Ask Hjorth Larsen]

2017-03-06 21:57 GMT+01:00 Protik Das <protik77 at gmail.com>:
> I see.
>
> What if the images needed different number of steps for the relaxation?

This cannot happen as one step always moves and re-evaluates all the images.

(There's a new feature, AutoNEB, which is supposed to be more
efficient by only following the most important images, but it is not
ready for use yet, and I am not sure whether its author Esben (CC) is
still active)

Best regards
Ask

>
> 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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>> > ase-users at listserv.fysik.dtu.dk
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>
> --
> Protik Das,
> ECE Graduate Student,
> LATTE (http://latte.ece.ucr.edu),
> University of California, Riverside.