Chimie Théorique » QMX

from ase import Atoms

from ase.calculators.emt import EMT

from ase.md import VelocityVerlet

from ase.io import PickleTrajectory

a = 3.6

b = a / 2

fcc = Atoms('Cu', positions=[(0, 0, 0)],

            cell=[(0, b, b), (b, 0, b), (b, b, 0)],

            pbc=1)

fcc *= (2, 1, 1)

fcc.set_calculator(EMT())

fcc.set_momenta([(0.9, 0.0, 0.0), (-0.9, 0, 0)])

md = VelocityVerlet(fcc, dt=0.1)

def f():

    print fcc.get_potential_energy(), fcc.get_total_energy()

md.attach(f)

md.attach(PickleTrajectory('Cu2.traj', 'w', fcc).write, interval=3)

md.run(steps=20)

fcc2 = PickleTrajectory('Cu2.traj', 'r')[-1]