[ase-users] NEB Calculation

[Abid Channa]

Hello users,
I am doing NEB calculations . My system is Pt (fcc111) unit cell 4,4 with 7 layers.
My target is to determine MEP by performing NEB calculations of " Pt adatom diffusion from fcc-hcp sites via bridge. I am running following script . it gives diffusion from fcc to fcc not hcp . Is there any problem in my script or I am not defining correct final stage in script ? . Kindly help me in order to make script or How I define my initial stage as fcc site and final stage as hcp site in my script.
from ase.build import fcc111, add_adsorbate
from ase.constraints import FixAtoms
from ase.calculators.emt import EMT
from ase.optimize import QuasiNewton

slab = fcc111('Pt', size=(4, 4, 7))
add_adsorbate(slab, 'Pt', 1.7, 'fcc')
slab.center(axis=2, vacuum=4.0)

mask = [atom.tag > 5 for atom in slab]

slab.set_constraint(FixAtoms(mask=mask))

slab.set_calculator(EMT())

qn = QuasiNewton(slab, trajectory='initial.traj')
qn.run(fmax=0.05)

# Final state:
slab[-1].x += slab.get_cell()[0, 0] / 2
qn = QuasiNewton(slab, trajectory='final.traj') 
qn.run(fmax=0.05) 

Best,
___________________________________
           
                 ABID  ALI 

PhD (Marie Curie-ITN) FellowTheoretical ChemistryScience Institute, University of Iceland

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