[ase-users] AutoNEB

[Alaithan, Zainab]

Dear Ase-users,


I want to have a go with AutoNeb but I am not sure how I should attach the calculators.


def __init__(self, attach_calculators, prefix, n_simul, n_max,
                 iter_folder='AutoNEB_iter',
                 fmax=0.025, maxsteps=10000, k=0.1, climb=True, method='eb',
                 optimizer='FIRE',
                 remove_rotation_and_translation=False, space_energy_ratio=0.5,
                 world=None,
                 parallel=True, smooth_curve=False, interpolate_method='idpp'):


It also seems that I can run Autoneb optimizer without having to import an optimizer in this way

optimizer = BFGS(neb, trajectory='neb.traj')
optimizer.run(fmax=0.03)

can you share any tutorials?

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