Attachment 'Al111.py'
Download 1 from Dacapo import Dacapo
2 from Build import FCC111
3
4 a = 4.05
5 def Energy(N):
6 fcc = FCC111('Al', a, N, 20.0)
7 calc = Dacapo(nbands=N * 5,
8 kpts=(6, 6, 1),
9 planewavecutoff=150,
10 densitycutoff=400)
11 fcc.SetCalculator(calc)
12 return fcc.GetPotentialEnergy()
13
14 f = file('e6x6.dat', 'w')
15 for N in range(3, 7):
16 e = Energy(N)
17 print >> f, N, e
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