[ase-users] NEB calculations

[Hadas Abir]

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)
############################
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20110428/297fe4ec/attachment.html>