root / ase / optimize / test / Cu_bulk.py @ 3
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from ase.calculators.emt import EMT |
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from ase.lattice.cubic import FaceCenteredCubic |
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from ase.optimize.test import run_test |
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name = 'Cu_bulk'
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def get_atoms(): |
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atoms = FaceCenteredCubic(directions=[[1,-1,0], [1,1,0], [0,0,1]], |
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size=(3,3,3), symbol='Cu', pbc=(1,1,1)) |
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atoms.rattle(stdev=0.1,seed=42) |
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return atoms
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def get_calculator(): |
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return EMT()
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run_test(get_atoms, get_calculator, name, fmax=0.02)
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