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from ase.calculators.siesta import Siesta
from ase.calculators.siesta.parameters import Species, PAOBasisBlock
from ase.optimize import QuasiNewton
from ase import Atoms
atoms = Atoms(
'3H',
[(0.0, 0.0, 0.0),
(0.0, 0.0, 0.5),
(0.0, 0.0, 1.0)],
cell=[10, 10, 10])
basis_set = PAOBasisBlock(
"""1
0 2 S 0.2
0.0 0.0""")
atoms.set_tags([0, 1, 0])
siesta = Siesta(
species=[
Species(symbol='H', tag=None, basis_set='SZ'),
Species(symbol='H', tag=1, basis_set=basis_set, ghost=True)])
atoms.calc = siesta
dyn = QuasiNewton(atoms, trajectory='h.traj')
dyn.run(fmax=0.02)
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