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# fmt: off
from ase import Atoms
from ase.calculators.siesta import Siesta
from ase.units import Ry
a0 = 5.43
bulk = Atoms('Si2', [(0, 0, 0),
(0.25, 0.25, 0.25)],
pbc=True)
b = a0 / 2
bulk.set_cell([(0, b, b),
(b, 0, b),
(b, b, 0)], scale_atoms=True)
calc = Siesta(label='Si',
xc='PBE',
spin='collinear',
mesh_cutoff=200 * Ry,
energy_shift=0.01 * Ry,
basis_set='DZ',
kpts=[1, 2, 3],
fdf_arguments={'DM.MixingWeight': 0.10,
'MaxSCFIterations': 10,
'SCF.DM.Tolerance': 0.1,
},
)
bulk.calc = calc
e = bulk.get_potential_energy()
print(e)
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