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.. _neb2:
.. _mep2:
===============================================
Dissociation of a molecule using the NEB method
===============================================
In this tutorial we provide an illustrative
example of a nudged-elastic band (NEB) calculation.
For more information on the NEB technique, see :mod:`ase.mep.neb`.
We consider the dissociation of a nitrogen molecule
on the Cu (111) surface.
The first step is to find the relaxed structures
of the initial and final states.
.. literalinclude:: N2Cu-Dissociation1.py
Having obtained these structures we set up an NEB
calculation with 9 images. Using :func:`~neb.interpolate()`
provides a guess for the path between the initial
and final states. We perform the relaxation of the images
and obtain the intermediate steps.
.. literalinclude:: N2Cu-Dissociation2.py
After the calculation is complete, the energy difference
with respect to the initial state is given for each image,
as well as the distance between the N atoms.
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