root / ase / test / CO2_Au111.py @ 1
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from math import sqrt, pi |
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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 FixBondLengths |
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from ase.optimize import BFGS, QuasiNewton |
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from ase.neb import SingleCalculatorNEB |
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from ase.lattice.surface import fcc111, add_adsorbate |
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from math import sqrt, cos, sin |
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zpos = cos(134.3/2.0*pi/180.0)*1.197 |
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xpos = sin(134.3/2.0*pi/180.0)*1.19 |
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co2 = Atoms('COO', positions=[(-xpos+1.2,0,-zpos), |
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(-xpos+1.2,-1.1,-zpos), |
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(-xpos+1.2,1.1,-zpos)]) |
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slab = fcc111('Au', size=(2, 2, 4), vacuum=2*5, orthogonal=True) |
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slab.center() |
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add_adsorbate(slab,co2,1.5,'bridge') |
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slab.set_pbc((True,True,False)) |
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d0 = co2.get_distance(-3, -2) |
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d1 = co2.get_distance(-3, -1) |
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calc = EMT() |
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slab.set_calculator(calc) |
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constraint = FixBondLengths([[-3,-2],[-3,-1]]) |
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slab.set_constraint(constraint) |
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dyn = BFGS(slab, trajectory='relax.traj')
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dyn.run(fmax=0.05)
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assert abs(co2.get_distance(-3, -2) - d0) < 1e-14 |
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assert abs(co2.get_distance(-3, -1) - d1) < 1e-14 |