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from gpaw import GPAW, FermiDirac
from gpaw.cluster import Cluster
from ase import optimize
from ase.build import molecule
from ase.vibrations.infrared import Infrared
h = 0.22
atoms = Cluster(molecule('H2'))
atoms.minimal_box(3.5, h=h)
# relax the molecule
calc = GPAW(h=h, occupations=FermiDirac(width=0.1))
atoms.calc = calc
dyn = optimize.FIRE(atoms)
dyn.run(fmax=0.05)
atoms.write('relaxed.traj')
# finite displacement for vibrations
atoms.calc.set(symmetry={'point_group': False})
ir = Infrared(atoms)
ir.run()
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