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from ase.build import molecule
from ase.calculators.emt import EMT
from ase.mep import NEB
from ase.optimize.fire import FIRE as QuasiNewton
# Optimise molecule.
initial = molecule('C2H6')
initial.calc = EMT()
relax = QuasiNewton(initial)
relax.run(fmax=0.05)
# Create final state.
final = initial.copy()
final.positions[2:5] = initial.positions[[3, 4, 2]]
# Generate blank images.
images = [initial]
for i in range(9):
images.append(initial.copy())
for image in images:
image.calc = EMT()
images.append(final)
# Run IDPP interpolation.
neb = NEB(images)
neb.interpolate('idpp')
# Run NEB calculation.
qn = QuasiNewton(neb, trajectory='ethane_idpp.traj', logfile='ethane_idpp.log')
qn.run(fmax=0.05)
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