from ase import *
import os
calc = EMT()
a = read('init.traj')

if os.path.exists('qn.traj'):
  a = read('qn.traj')
else:
  a.set_calculator(calc)


print a.get_potential_energy()
dyn = QuasiNewton(a, logfile='qn.log', trajectory='qn.traj', restart='qn.pckl')
dyn.run(0.05, steps=1)
a.set_calculator(calc)
dyn.run(0.05, steps=3)