[ase-users] save optimization trajectory?

[Michal Krompiec]

Awesome, thanks!

On Wed, 29 Apr 2020 at 14:58, Michael Joseph Waters
<michael.j.waters at northwestern.edu> wrote:
>
> Specify a trajectory file name when you initialize the optimizer:
>
> https://wiki.fysik.dtu.dk/ase/_modules/ase/optimize/bfgs.html#BFGS
>
>
> Something like this:
>
> dyn = BFGS(atoms, trajectory='bfgs.traj')
> dyn.run(fmax=0.05)
>
> -Mike
>
>
> ________________________________
> From: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Michal Krompiec via ase-users <ase-users at listserv.fysik.dtu.dk>
> Sent: Wednesday, April 29, 2020 8:52 AM
> To: ase-users <ase-users at listserv.fysik.dtu.dk>
> Subject: [ase-users] save optimization trajectory?
>
> Hi,
> How do I save all steps of a geometry optimization as a trajectory?
> Thanks,
> Michal Krompiec
> Merck KGaA
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> ase-users at listserv.fysik.dtu.dk
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