1 from Dacapo import Dacapo
   2 from ASE import Atom, ListOfAtoms
   3 ########################################
   4 #This script must run so that the reduced number of k-points divided by the numer of nodes equals an integer. This i due to the PDOS calculation
   5 ########################################
   6 
   7 a = 2.87
   8 bulk = ListOfAtoms([Atom('Fe', (0,   0,   0),   magmom=?),
   9                     Atom('Fe', (a/2, a/2, a/2), magmom=?)],
  10                    cell=(a, a, a))
  11 ##############################
  12 #Set up the calculator
  13 ##############################
  14 calc = Dacapo(spinpol=True,
  15               kpts=(8, 8, 8),
  16               planewavecutoff=300,
  17               densitycutoff=500,
  18               nbands=?,
  19               usesymm=True,
  20               out='ferro.nc',
  21               txtout='ferro.txt')
  22 
  23 calc.CalculateAtomicDOS()
  24 
  25 bulk.SetCalculator(calc)
  26 
  27 print bulk.GetPotentialEnergy()