1 """CO dimer in a box."""
   2 
   3 import os
   4 from Dacapo import Dacapo
   5 from ASE import Atom, ListOfAtoms
   6 
   7 atoms = ListOfAtoms([Atom('C', (2, 2, 2)),
   8                      Atom('O', (3.1, 2, 2))],
   9                      cell=(4, 4, 4), periodic=1)
  10 
  11 calc = Dacapo(planewavecutoff=300,    # in eV
  12 	      nbands=10,              # 5 extra empty bands
  13 	      out='CO_relaxed_in_a_box.nc', 
  14               txtout='CO_relaxed_in_a_box.txt')
  15 
  16 atoms.SetCalculator(calc) 
  17 
  18 calc.SaveMemory(True)
  19 
  20 from ASE.Dynamics.QuasiNewton import QuasiNewton
  21 
  22 dyn = QuasiNewton(atoms, fmax=0.05)
  23 dyn.Converge()