/usr/share/pyshared/ase/examples/COCu111.py is in python-ase 3.6.0.2515-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 | from math import sqrt
from ase import Atoms, Atom
from ase.constraints import FixAtoms
from ase.optimize import QuasiNewton
from ase.io import PickleTrajectory
from ase.neb import NEB
from ase.calculators.emt import EMT
# Distance between Cu atoms on a (111) surface:
a = 3.6
d = a / sqrt(2)
y = d * sqrt(3) / 2
fcc111 = Atoms('Cu',
cell=[(d, 0, 0),
(d / 2, y, 0),
(d / 2, y / 3, -a / sqrt(3))],
pbc=True)
slab = fcc111 * (2, 2, 4)
slab.set_cell([2 * d, 2 * y, 1])
slab.set_pbc((1, 1, 0))
slab.set_calculator(EMT())
Z = slab.get_positions()[:, 2]
indices = [i for i, z in enumerate(Z) if z < Z.mean()]
constraint = FixAtoms(indices=indices)
slab.set_constraint(constraint)
dyn = QuasiNewton(slab)
dyn.run(fmax=0.05)
Z = slab.get_positions()[:, 2]
print Z[0] - Z[1]
print Z[1] - Z[2]
print Z[2] - Z[3]
b = 1.2
h = 2.0
slab += Atom('C', (d, 2 * y / 3, h))
slab += Atom('O', (3 * d / 2, y / 3, h))
traj = PickleTrajectory('initial.traj', 'w', slab)
dyn = QuasiNewton(slab)
dyn.attach(traj.write)
dyn.run(fmax=0.05)
#view(slab)
# Make band:
images = [slab.copy() for i in range(6)]
neb = NEB(images, climb=True)
# Set constraints and calculator:
for image in images:
image.set_calculator(EMT())
image.set_constraint(constraint)
# Displace last image:
images[-1].positions[-1] = (2 * d, 2 * y / 3, h)
traj = PickleTrajectory('final.traj', 'w', images[-1])
dyn = QuasiNewton(images[-1])
dyn.attach(traj.write)
dyn.run(fmax=0.05)
# Interpolate positions between initial and final states:
neb.interpolate()
for image in images:
print image.positions[-1], image.get_potential_energy()
traj = PickleTrajectory('mep.traj', 'w')
#dyn = MDMin(neb, dt=0.4)
#dyn = FIRE(neb, dt=0.4)
dyn = QuasiNewton(neb)
dyn.attach(neb.writer(traj))
dyn.run(fmax=0.05)
for image in images:
print image.positions[-1], image.get_potential_energy()
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