[ase-users] save optimization trajectory?

[Michael Joseph Waters]

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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