File: dftb_ex1_relax.py

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from ase.build import molecule
from ase.calculators.dftb import Dftb
from ase.io import write
from ase.optimize import QuasiNewton

atoms = molecule('H2O')
calc = Dftb(
    label='h2o',
    Hamiltonian_MaxAngularMomentum_='',
    Hamiltonian_MaxAngularMomentum_O='p',
    Hamiltonian_MaxAngularMomentum_H='s',
)
atoms.calc = calc

dyn = QuasiNewton(atoms, trajectory='test.traj')
dyn.run(fmax=0.01)
write('final.xyz', atoms)