from Dacapo import Dacapo
from Build import FCC111

a = 4.05
def Energy(N):
    fcc = FCC111('Al', a, N, 20.0)
    calc = Dacapo(nbands=N * 5,
                  kpts=(6, 6, 1),
                  planewavecutoff=150,
                  densitycutoff=400)
    fcc.SetCalculator(calc)
    return fcc.GetPotentialEnergy()

f = file('e6x6.dat', 'w')
for N in range(3, 7):
    e = Energy(N)
    print >> f, N, e