1 #!/usr/bin/env python
   2 
   3 from Dacapo import Dacapo
   4 from ASE import Atom, ListOfAtoms
   5 
   6 bulk = ListOfAtoms([Atom('Si', (0,    0,     0)),
   7                     Atom('Si', (0.25, 0.25, 0.25))])
   8 
   9 #Use experimental lattice constant
  10 a0 = 5.43
  11 b = a0/2.
  12 bulk.SetUnitCell([(0, b, b),
  13                   (b, 0, b),
  14                   (b, b, 0)])
  15 
  16 calc = Dacapo(kpts=(8,8,8),           # set the k-points Monkhorst-Pack
  17               planewavecutoff=340,    # planewavecutoff in eV
  18               densitycutoff=500,      # density cutoff in eV
  19               nbands=12,              # set the number of electronic bands
  20               usesymm=True,           # use symmetry to reduce the k-point set
  21               out='Si-diamond.nc',    # define the out netcdf file
  22               txtout='Si-diamond.txt')# define the out ASCII file
  23 
  24 
  25 calc.SetElectronicTemperature(0.1)
  26 calc.StayAliveOff()
  27 
  28 
  29 bulk.SetCalculator(calc)
  30 
  31 energy = calc.GetPotentialEnergy()