File: Ag_part2_groundstate.py

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from gpaw import GPAW, FermiDirac

from ase.io import read

atoms = read('opt.traj')

calc = GPAW(mode='lcao', basis='sz(dzp)', txt='gpaw.txt',
            occupations=FermiDirac(0.1),
            setups={'Ag': '11'})
atoms.calc = calc
atoms.center(vacuum=4.0)
atoms.get_potential_energy()
atoms.calc.write('groundstate.gpw')