root / ase / test / emt1.py @ 1
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from ase import Atoms |
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from ase.calculators.emt import EMT |
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from ase.constraints import FixBondLength |
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from ase.io import PickleTrajectory |
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from ase.optimize import BFGS |
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a = 3.6
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b = a / 2
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cu = Atoms('Cu2Ag',
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positions=[(0, 0, 0), |
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(b, b, 0),
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(a, a, b)], |
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calculator=EMT()) |
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e0 = cu.get_potential_energy() |
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print e0
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d0 = cu.get_distance(0, 1) |
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cu.set_constraint(FixBondLength(0, 1)) |
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t = PickleTrajectory('cu2ag.traj', 'w', cu) |
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qn = BFGS(cu) |
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qn.attach(t.write) |
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def f(): print cu.get_distance(0,1) |
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qn.attach(f) |
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qn.run(fmax=0.01)
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assert abs(cu.get_distance(0, 1) - d0) < 1e-14 |