from qsnake import Atoms from qsnake.calculators import Gpaw atoms = Atoms.from_z_matrix_file("examples/baresmallsilicon.in") #atoms.plot() calculator = Gpaw(atoms) result = calculator.calculate(verbose=True) print result
from qsnake import Atoms, Atom from qsnake.calculators import Gpaw atoms = Atoms([ Atom("O", (0, 0, 0)), Atom("H", (-1, 0, 0.5)), Atom("H", (1, 0, 0.5)), ]) calculator = Gpaw(atoms) result = calculator.calculate(nbands=5, verbose=True) print result