[ase-users] NEB errors

[Albert Bruix]

Hi Dan,

This is a calculator-related problem. Perhaps you forgot to set a
calculator to each of the images that you created. For a neb with n images,
you can do this with:

for image in images[1:n]:
    image.set_calculator(MyCalculator(...))

which will assign the calculator to all images except the first (0) and
last (-1). Have you tried running the examples in
https://wiki.fysik.dtu.dk/ase/ase/neb.html ?

Best wishes,

Albert

----------------------------
Dr. Albert Bruix - Beatriu de Pinós Fellow
Institut de Química Teòrica i Computacional (IQTC-UB)
Departament de Química-Física. Universitat de Barcelona
*new email address abruix at ub.edu <abruix at ub.edu>*
----------------------------


Missatge de Dan Bai via ase-users <ase-users at listserv.fysik.dtu.dk> del dia
dc., 3 de juny 2020 a les 9:23:

> *Hi,*
>
>
>
> *I calculated NEB ,and when I run: *
>
>
>
> neb = NEB(images, climb=True, dynamic_relaxation=True, scale_fmax=1.)
>
> …
>
> qn = BFGS(neb, trajectory='neb.traj')
>
> qn.run(fmax=0.05)
>
> *or*
>
> optimizer = MDMin(neb, trajectory='neb.traj')
>
> optimizer.run(fmax=0.05)
>
>
>
> *errors accurr as:*
>
>
>
> ase.calculators.calculator.PropertyNotImplementedError: The property
> "energy" is not available.
>
>
>
> *Could you help?*
>
> *Thanks.*
>
>
>
> *Best, *
>
> *Dan*
>
>
>
>
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> ase-users at listserv.fysik.dtu.dk
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