attachment:Al-fcc-single.py of Exercise_1 - Atomic Simulation Environment

Attachment 'Al-fcc-single.py'

   1 """Bulk Al(fcc) test"""
   2 
   3 from Dacapo import Dacapo
   4 from ASE import Atom, ListOfAtoms
   5 from ASE.Visualization.VMD import VMD
   6 
   7 
   8 bulk = ListOfAtoms([Atom('Al', (0, 0, 0))] )
   9 a = 4.05
  10 b = a / 2
  11 bulk.SetUnitCell([(0, b, b), 
  12                   (b, 0, b), 
  13                   (b, b, 0)])
  14 
  15 bulk_plot = VMD(bulk, repeat=(5, 5, 5))
  16 
  17 calc = Dacapo(kpts=(4, 4, 4),             # set the k-points (Monkhorst-Pack)
  18               planewavecutoff=300,        # planewavecutoff in eV
  19               densitycutoff=400,          # densitycutoff in eV
  20               nbands=6,                   # set the number of electronic bands
  21               usesymm=True,               # use symmetry to reduce the k-points
  22               out='Al-fcc-single.nc',     # define the out netcdf file
  23               txtout='Al-fcc-single.txt') # define the ascii out file
  24 
  25 bulk.SetCalculator(calc)
  26 
  27 energy = bulk.GetPotentialEnergy()
  28 
  29 print energy

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