File: maxwellboltzmann.py

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python-ase 3.17.0-2
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from ase.md.velocitydistribution import MaxwellBoltzmannDistribution
from ase.lattice.cubic import FaceCenteredCubic

atoms = FaceCenteredCubic(size=(50,50,50), symbol="Cu", pbc=False)
print("Number of atoms:", len(atoms))
MaxwellBoltzmannDistribution(atoms, 0.1)
temp = atoms.get_kinetic_energy() / (1.5 * len(atoms))

print("Temperature", temp, " (should be 0.1)")
assert abs(temp - 0.1) < 1e-3