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from ase.io import read
from gpaw import GPAW, FermiDirac, Mixer, PoissonSolver
from gpaw import setup_paths
# Insert the path to the created basis set
setup_paths.insert(0, '.')
# Read the structure from the xyz file
atoms = read('Ag55.xyz')
atoms.center(vacuum=6.0)
# Increase the accuracy of density for ground state
convergence = {'density': 1e-12}
# Use occupation smearing and weak mixer to facilitate convergence
occupations = FermiDirac(25e-3)
mixer = Mixer(0.02, 5, 1.0)
# Parallelzation settings
parallel = {'sl_auto': True, 'domain': 2, 'augment_grids': True}
# Increase the accuracy of PoissonSolver and
# apply multipole corrections for monopole and dipoles
poissonsolver = PoissonSolver(eps=1e-16, remove_moment=1 + 3)
# Ground-state calculation
calc = GPAW(mode='lcao', xc='GLLBSC', h=0.3, nbands=360,
setups={'Ag': 'my'},
basis={'Ag': 'GLLBSC.dz', 'default': 'dzp'},
convergence=convergence, poissonsolver=poissonsolver,
occupations=occupations, mixer=mixer, parallel=parallel,
maxiter=1000,
txt='gs.out')
atoms.calc = calc
atoms.get_potential_energy()
calc.write('gs.gpw', mode='all')
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