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from math import sqrt
from ase import Atoms, Atom
from ase.constraints import FixAtoms
from ase.calculators.emt import EMT
from ase.optimize import QuasiNewton
from ase.io import read
from ase.visualize import view
def test_replay():
# Distance between Cu atoms on a (100) surface:
d = 3.6 / sqrt(2)
a = Atoms('Cu',
positions=[(0, 0, 0)],
cell=(d, d, 1.0),
pbc=(True, True, False))
a *= (2, 2, 1) # 2x2 (100) surface-cell
# Approximate height of Ag atom on Cu(100) surfece:
h0 = 2.0
a += Atom('Ag', (d / 2, d / 2, h0))
if 0:
view(a)
constraint = FixAtoms(range(len(a) - 1))
a.calc = EMT()
a.set_constraint(constraint)
with QuasiNewton(a, trajectory='AgCu1.traj', logfile='AgCu1.log') as dyn1:
dyn1.run(fmax=0.1)
a = read('AgCu1.traj')
a.calc = EMT()
print(a.constraints)
with QuasiNewton(a, trajectory='AgCu2.traj', logfile='AgCu2.log') as dyn2:
dyn2.replay_trajectory('AgCu1.traj')
dyn2.run(fmax=0.01)
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