old_contents: ###
  ### GPAW benchmark: Silicon Crystal
  ###
  
  from __future__ import print_function
  from ase.lattice import bulk
  from gpaw import GPAW, Mixer, ConvergenceError
  from gpaw.eigensolvers.rmm_diis import RMM_DIIS
  from gpaw.mpi import size, rank
  from gpaw import use_mic
  
  # no. of replicates in each dimension (increase to scale up the system)
  x = 2
  y = 1
  z = 1
  # other parameters
  h = 0.22
  kpt = 1
  txt = 'output.txt'
  maxiter = 15
  conv = {'eigenstates' : 1e-4, 'density' : 1e-2, 'energy' : 1e-3}
  
  # output benchmark parameters
  if use_mic:
      mic_yesno = 'YES'
  else:
      mic_yesno = 'NO'
  print("#"*60)
  print("GPAW benchmark: Silicon Crystal")
  print("  dimensions: x=%d, y=%d, z=%d" % (x, y, z))
  print("  grid spacing: h=%f" % h)
  print("  Brillouin-zone sampling: kpts=(%d,%d,%d)" % (kpt, kpt, kpt))
  print("  MPI task: %d out of %d" % (rank, size))
  print("  using MICs: " + mic_yesno)
  print("#"*60)
  print("")
  
  # setup the system
  atoms = bulk('Si', cubic=True)
  atoms = atoms.repeat((x, y, z))
  calc = GPAW(h=h, nbands=-20, width=0.2,
              kpts=(kpt,kpt,kpt), xc='PBE',
              maxiter=maxiter,
              txt=txt, eigensolver=RMM_DIIS(niter=2),
              mixer=Mixer(0.1, 5, 100),
             )
  atoms.set_calculator(calc)
  
  # execute the run
  try:
      atoms.get_potential_energy()
  except ConvergenceError:
      pass
  
  
new_contents: ###
  ### GPAW benchmark: Silicon Crystal
  ###
  
  from __future__ import print_function
  from ase.lattice import bulk
  from gpaw import GPAW, Mixer, ConvergenceError
  from gpaw.eigensolvers.rmm_diis import RMM_DIIS
  from gpaw.mpi import size, rank
  from gpaw import use_mic
  
  # no. of replicates in each dimension (increase to scale up the system)
  x = 4
  y = 4
  z = 4
  # other parameters
  h = 0.22
  kpt = 1
  txt = 'output.txt'
  maxiter = 15
  conv = {'eigenstates' : 1e-4, 'density' : 1e-2, 'energy' : 1e-3}
  
  # output benchmark parameters
  if use_mic:
      mic_yesno = 'YES'
  else:
      mic_yesno = 'NO'
  print("#"*60)
  print("GPAW benchmark: Silicon Crystal")
  print("  dimensions: x=%d, y=%d, z=%d" % (x, y, z))
  print("  grid spacing: h=%f" % h)
  print("  Brillouin-zone sampling: kpts=(%d,%d,%d)" % (kpt, kpt, kpt))
  print("  MPI task: %d out of %d" % (rank, size))
  print("  using MICs: " + mic_yesno)
  print("#"*60)
  print("")
  
  # setup the system
  atoms = bulk('Si', cubic=True)
  atoms = atoms.repeat((x, y, z))
  calc = GPAW(h=h, nbands=-20, width=0.2,
              kpts=(kpt,kpt,kpt), xc='PBE',
              maxiter=maxiter,
              txt=txt, eigensolver=RMM_DIIS(niter=2),
              mixer=Mixer(0.1, 5, 100),
             )
  atoms.set_calculator(calc)
  
  # execute the run
  try:
      atoms.get_potential_energy()
  except ConvergenceError:
      pass
  
  
subject: Increase size of silicon crystal