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import numpy as np
from ase import Atoms
from gpaw import FD, GPAW
from gpaw.directmin.etdm_fdpw import FDPWETDM
# Water molecule:
d = 0.9575
t = np.pi / 180 * 104.51
H2O = Atoms('OH2',
positions=[(0, 0, 0),
(d, 0, 0),
(d * np.cos(t), d * np.sin(t), 0)])
H2O.center(vacuum=5.0)
calc = GPAW(mode=FD(force_complex_dtype=True),
xc='PBE',
occupations={'name': 'fixed-uniform'},
eigensolver=FDPWETDM(localizationtype='PM_PZ',
functional={'name': 'PZ-SIC',
'scaling_factor':
(0.5, 0.5)},
grad_tol_pz_localization=1.0e-4),
mixer={'backend': 'no-mixing'},
symmetry='off'
)
H2O.set_calculator(calc)
H2O.get_potential_energy()
H2O.get_forces()
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