1 from Dacapo import Dacapo
   2 from ASE import Atom, ListOfAtoms
   3 
   4 bulk = ListOfAtoms([Atom('Al', (0,    0,     0))] )
   5 a0 = 4.05
   6 b = a0/2.
   7 bulk.SetUnitCell([(0, b, b),
   8                   (b, 0, b),
   9                   (b, b, 0)])
  10 
  11 calc = Dacapo(kpts=(10,10,10),           # set the k-points Monkhorst-Pack
  12               planewavecutoff=340,       # planewavecutoff in eV
  13               nbands=8,                  # set the number of electronic bands
  14               usesymm=True,              # use symmetry to reduce the k-point set
  15               out='Al-fcc.nc',           # define the out netcdf file
  16               txtout='Al-fcc.txt')
  17 
  18 calc.StayAliveOff()
  19 calc.SetDensityCutoff(500)
  20 
  21 bulk.SetCalculator(calc)
  22 
  23 energy = calc.GetPotentialEnergy()