Delete ase-copper.py

utilities/scripts/ase-copper.py

-"""Demonstrates molecular dynamics with constant energy."""
-
-from ase.lattice.cubic import FaceCenteredCubic
-from ase.md.velocitydistribution import MaxwellBoltzmannDistribution
-from ase.md.verlet import VelocityVerlet
-from ase import units
-from ase.calculators.emt import EMT
-from ase.visualize import view
-
-size = 3
-
-# Set up a crystal
-atoms = FaceCenteredCubic(directions=[[1, 0, 0], [0, 1, 0], [0, 0, 1]],
-                          symbol='Cu',
-                          size=(size, size, size),
-                          pbc=True)
-
-view(atoms)
-
-# Describe the interatomic interactions with the Effective Medium Theory
-atoms.set_calculator(EMT())
-
-# Set the momenta corresponding to T=300K
-MaxwellBoltzmannDistribution(atoms, 300 * units.kB)
-
-# We want to run MD with constant energy using the VelocityVerlet algorithm.
-dyn = VelocityVerlet(atoms, 5 * units.fs)  # 5 fs time step.
-
-
-def printenergy(a):
-    """Function to print the potential, kinetic and total energy"""
-    epot = a.get_potential_energy() / len(a)
-    ekin = a.get_kinetic_energy() / len(a)
-    print('Energy per atom: Epot = %.3feV  Ekin = %.3feV (T=%3.0fK)  '
-          'Etot = %.3feV' % (epot, ekin, ekin / (1.5 * units.kB), epot + ekin))
-
-# Now run the dynamics
-printenergy(atoms)
-for i in range(20):
-    dyn.run(10)
-    printenergy(atoms)