Chimie Théorique » QMX

from ase.all import *

atoms = Atoms('H7',

              positions=[(0, 0, 0),

                         (1, 0, 0),

                         (0, 1, 0),

                         (1, 1, 0),

                         (0, 2, 0),

                         (1, 2, 0),

                         (0.5, 0.5, 1)],

              constraint=[FixAtoms(range(6))],

              calculator=LennardJones())

traj = PickleTrajectory('H.traj', 'w', atoms)

dyn = QuasiNewton(atoms, maxstep=0.2)

dyn.attach(traj.write)

dyn.run(fmax=0.01, steps=100)

try:

    del atoms[-1]

except RuntimeError:

    pass

else:

    raise RuntimeError