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from ase import Atoms
from gpaw import GPAW
# Beryllium atom
atoms = Atoms(symbols='Be',
positions=[(0, 0, 0)],
pbc=False)
# Add 4.0 ang vacuum around the atom
atoms.center(vacuum=4.0)
# Create GPAW calculator
calc = GPAW(nbands=10, h=0.3)
# Attach calculator to atoms
atoms.calc = calc
# Calculate the ground state
energy = atoms.get_potential_energy()
# converge also the empty states (the density is converged already)
calc = calc.fixed_density(
convergence={'bands': 8})
# Save the ground state
calc.write('Be_gs_8bands.gpw', 'all')
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