[ase-users] NEB calculations

[Marcin Dulak]

Hi,

please attach PdOH.traj and PdH_O.traj

Best regards,

Marcin

Hadas Abir wrote:
> Hi 
> I am trying to use NEB to calculate activation energy for OH dissociation on metal slab. I am having trouble with convergence of the calculations.
> Is there a problem with the files as I write them.
>
> is there any way that I can improve the convergence of the NEB calculation.
>
> my file is attached below:
>
> Thanks
> Hadas
>
> ######################
> from ase import *
>
>
> # Read initial and final states:
> initial = read('PdOH.traj')
> final = read('PdH_O.traj')
>
> mask = [atom.symbol == 'Pd' for atom in initial]
> initial.set_constraint(FixAtoms(mask=mask))
>
>
> # Make a band consisting of 5 images:
> images = [initial]
> images += [initial.copy() for i in range(3)]
> images += [final]
> neb = NEB(images)
> # Interpolate linearly the positions of the three middle images:
> neb.interpolate()
> # Set calculators:
> calc =calculators.vasp.Vasp(prec = 'Med', xc = 'GGA', lreal = 
> False,kpts=(5,5,1),symprec=1e-6  )
> for image in images[1:4]:
>     image.set_calculator(calc)
>
>
> # Optimize:
> optimizer = BFGS(neb, trajectory='NEB.traj')
> optimizer.run(fmax=0.05)
> ############################
> ------------------------------------------------------------------------
>
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-- 
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Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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