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import numpy as np
from ase.calculators.emt import EMT
from ase.db import connect
from ase.eos import EquationOfState
from ase.lattice.cubic import FaceCenteredCubic
db = connect('refs.db')
metals = ['Al', 'Au', 'Cu', 'Ag', 'Pd', 'Pt', 'Ni']
for m in metals:
atoms = FaceCenteredCubic(m)
atoms.calc = EMT()
e0 = atoms.get_potential_energy()
a = atoms.cell[0][0]
eps = 0.05
volumes = (a * np.linspace(1 - eps, 1 + eps, 9)) ** 3
energies = []
for v in volumes:
atoms.set_cell([v ** (1.0 / 3)] * 3, scale_atoms=True)
energies.append(atoms.get_potential_energy())
eos = EquationOfState(volumes, energies)
v1, e1, B = eos.fit()
atoms.set_cell([v1 ** (1.0 / 3)] * 3, scale_atoms=True)
ef = atoms.get_potential_energy()
db.write(
atoms,
metal=m,
latticeconstant=v1 ** (1.0 / 3),
energy_per_atom=ef / len(atoms),
)
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