Chimie Théorique » QMX

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()