attachment:Potential.py of Solution_2 - Atomic Simulation Environment

Attachment 'Potential.py'

   1 import Gnuplot as gp
   2 import Numeric as num
   3 from Dacapo import Dacapo
   4 from BuildFCC import FCC111
   5 from ASE import Atom
   6 
   7 
   8 a = 4.05
   9 h = 12.0
  10 fcc = FCC111('Al', a, 2, h)
  11 
  12 # Add the adsorbate:
  13 fcc.append(Atom('H', (0, 0, 1.55)))
  14 
  15 calc = Dacapo(nbands=2 * 5,
  16               kpts=(4, 4, 1),
  17               dipole=True,
  18               planewavecutoff=340,
  19               densitycutoff=400)
  20 fcc.SetCalculator(calc)
  21 
  22 v = calc.GetElectrostaticPotential()
  23 nx, ny, nz = v.shape
  24 vz = num.sum(num.sum(v)) / (nx * ny)
  25 z = num.arange(nz) * h / nz
  26 plot = gp.Gnuplot(persist=True)
  27 plot.plot(gp.Data(z, vz, with='lines lw 3'),
  28           gp.Func(str(calc.GetFermilevel()), with='lines lw 3'))

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