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from ase import Atoms
from ase.optimize import QuasiNewton
from ase.neb import NEB
from ase.optimize.mdmin import MDMin
try:
from asap3 import EMT
except ImportError:
pass
else:
a = 3.6
b = a / 2
initial = Atoms('Cu4',
positions=[(0, 0, 0),
(0, b, b),
(b, 0, b),
(b, b, 0)],
cell=(a, a, a),
pbc=True)
initial *= (4, 4, 4)
del initial[0]
images = [initial] + [initial.copy() for i in range(6)]
images[-1].positions[0] = (0, 0, 0)
for image in images:
image.set_calculator(EMT())
#image.set_calculator(ASAP())
for image in [images[0], images[-1]]:
QuasiNewton(image).run(fmax=0.01)
neb = NEB(images)
neb.interpolate()
for a in images:
print(a.positions[0], a.get_potential_energy())
dyn = MDMin(neb, dt=0.1, trajectory='mep1.traj')
#dyn = QuasiNewton(neb)
print(dyn.run(fmax=0.01, steps=25))
for a in images:
print(a.positions[0], a.get_potential_energy())
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