Chimie Théorique » QMX

from math import sqrt

from ase import Atoms

from ase.constraints import StrainFilter

from ase.optimize.mdmin import MDMin

from ase.io import PickleTrajectory

try:

    from asap3 import EMT

except ImportError:

    pass

else:

    a = 3.6

    b = a / 2

    cu = Atoms('Cu', cell=[(0,b,b),(b,0,b),(b,b,0)], pbc=1) * (6, 6, 6)

    cu.set_calculator(EMT())

    f = StrainFilter(cu, [1, 1, 1, 0, 0, 0])

    opt = MDMin(f, dt=0.01)

    t = PickleTrajectory('Cu.traj', 'w', cu)

    opt.attach(t)

    opt.run(0.001)

# HCP:

    from ase.lattice.surface import hcp0001

    cu = hcp0001('Cu', (1, 1, 2), a=a / sqrt(2))

    cu.cell[1,0] += 0.05

    cu *= (6, 6, 3)

    cu.set_calculator(EMT())

    f = StrainFilter(cu)

    opt = MDMin(f, dt=0.01)

    t = PickleTrajectory('Cu.traj', 'w', cu)

    opt.attach(t)

    opt.run(0.01)