[ase-users] How to continue the unintentionally terminated NEB calculation?

[Ask Hjorth Larsen]

Dear Dan,

Am Di., 21. Apr. 2020 um 17:58 Uhr schrieb dan wang via ase-users <
ase-users at listserv.fysik.dtu.dk>:

> Hi,
>
>
>
> I was running a NEB calculation with ase, but the job was terminated
> somehow and the “Force” was approaching the convergence but not arrived
> there, as shown below. Because it takes a long time to run the calculation,
> so I’m wandering is there some methods to make the calculation continue
> from the terminated point but not from the initial point?
>

You probably saved a trajectory.

Export the last set of images in the trajectory, put them in a new
directory, and copy over the original input script.

Then edit the input script so it loads those images instead.

Not a perfect restart (becuase the optimizer's Hessian or other data won't
be there) but it's hopefully okay.

Best regards
Ask


>
>
> Thanks very much.
>
>
>
> Best,
>
> Dani
>
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