1 from math import cos, sin, pi
   2 
   3 from ASE import ListOfAtoms, Atom
   4 from Dacapo import Dacapo
   5 
   6 atoms = Dacapo.ReadAtoms('2H2O.nc') # Restart from the old calculation
   7 del atoms[0:3]                      # Delete the first three atoms
   8 calc = atoms.GetCalculator()        # Get a hold on the calculator
   9 calc.SetNumberOfBands(6)            # Reduce the number of bands
  10 calc.SetNetCDFFile('H2Oa.nc')       # Write output to 'H2Oa.nc'
  11 print atoms.GetPotentialEnergy()    # Go!