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import numpy as np
from ase.calculators.emt import EMT
from ase.constraints import FixAtoms
from ase.io import read
from ase.mep import NEB
from ase.optimize.fire import FIRE as QuasiNewton
initial = read('N2.traj')
final = read('2N.traj')
configs = [initial.copy() for i in range(8)] + [final]
constraint = FixAtoms(mask=[atom.symbol != 'N' for atom in initial])
for config in configs:
config.calc = EMT()
config.set_constraint(constraint)
band = NEB(configs)
band.interpolate()
# Create a quickmin object:
relax = QuasiNewton(band)
relax.run(steps=20)
e0 = initial.get_potential_energy()
for config in configs:
d = config[-2].position - config[-1].position
print(np.linalg.norm(d), config.get_potential_energy() - e0)
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