import ase
from gpaw import GPAW, PW, FermiDirac
from ase.build import fcc111
from ase.optimize import BFGS

sup=fcc111('Al', (2, 2, 3), vacuum=5.0, periodic=True)
calc=GPAW(mode=PW(), xc='PBE', occupations=FermiDirac(0.1), txt='Al.log')
sup.set_calculator(calc)
opt=BFGS(sup, logfile='opt.log')
opt.run()

calc.write('Al2x2x3.gpw', 'all')