#from ase.md.verlet import VelocityVerlet
#dyn = VelocityVerlet(bz,0.25 * units.fs)
mdcrd = open(dir + "mdcrd2.xyz", 'w')
temp = open(dir + "temp.dat", 'w')
#print(bz.get_positions())
#c=bz.get_positions(wrap=True)
#print(c)
#print(c.x)
#for i in c:
# print(c.x)
# print(str(c.x) + ' ' + str(c.y) + ' ' + str(c.z) + '\n')
dyn.get_time()
def printenergy(a=bz,
b=mdcrd,
d=dyn,
t=temp): # store a reference to atoms in the
"""Function to print the potential, kinetic and total energy."""
epot = a.get_potential_energy() / len(a)
ekin = a.get_kinetic_energy() / len(a)
T = ekin / (1.5 * units.kB)
print(
'Step %i - Energy per atom: Epot = %.3feV Ekin = %.3feV (T=%3.0fK) '
'Etot = %.3feV' %
(d.get_number_of_steps(), epot, ekin, T, epot + ekin))
t.write(
