Chimie Théorique » QMX

from ase.io import PickleTrajectory

from ase.neb import NEB

from ase.calculators.lj import LennardJones

from ase.optimize import QuasiNewton

print [a.get_potential_energy() for a in PickleTrajectory('H.traj')]

images = [PickleTrajectory('H.traj')[-1]]

for i in range(4):

    images.append(images[0].copy())

images[-1].positions[6, 1] = 2 - images[0].positions[6, 1]

neb = NEB(images)

neb.interpolate()

for image in images:

    image.set_calculator(LennardJones())

for a in neb.images:

    print a.positions[-1], a.get_potential_energy()

dyn = QuasiNewton(neb, trajectory='mep.traj')

print dyn.run(fmax=0.01, steps=25)

for a in neb.images:

    print a.positions[-1], a.get_potential_energy()