root / ase / test / vib.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.optimize import QuasiNewton |
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from ase.vibrations import Vibrations |
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from ase.thermochemistry import IdealGasThermo |
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n2 = Atoms('N2',
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positions=[(0, 0, 0), (0, 0, 1.1)], |
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calculator=EMT()) |
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QuasiNewton(n2).run(fmax=0.01)
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vib = Vibrations(n2) |
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vib.run() |
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print vib.get_frequencies()
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vib.summary() |
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print vib.get_mode(-1) |
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vib.write_mode(-1, nimages=20) |
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vib_energies = vib.get_energies() |
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thermo = IdealGasThermo(vib_energies=vib_energies, geometry='linear',
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atoms=n2, symmetrynumber=2, spin=0) |
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thermo.get_free_energy(temperature=298.15, pressure=2*101325.) |