[ase-users] problem using NEB

[Hadas Abir]

Hi
I am having some problem using the NEB module
It seems like the final position I am getting is not the final position I
defined in my file
did anyone know what could the problem be?

here is my file:
####################
# -*- coding: utf-8 -*-
from ase import *
from ase.optimize.fire import FIRE

initial = io.read('Ni_H2O.traj')
final = io.read('NiOH_H.traj')
images = [initial]
images += [initial.copy() for i in range(3)]
images += [final]
neb = neb.NEB(images)

mask = [atom.symbol == 'Ni' for atom in initial]
constraint = constraints.FixAtoms(mask=mask)

neb.interpolate()

calcs = []
for i in range(3):
 calc =calculators.vasp.Vasp(prec = 'Med', lreal =
False,kpts=(3,3,1),gamma=True, symprec=1e-6, ispin=2, encut=400)
 calcs.append(calc)

for i,image in enumerate(images[1:4]):
 image.set_calculator(calcs[i])
 image.set_constraint(constraint)

optimizer= FIRE(neb, trajectory='neb.traj')
optimizer.run(fmax=0.5)
############################

Thanks
Hadas
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