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from gpaw import GPAW, PW
from ase.constraints import ExpCellFilter
from ase.io import write
from ase.optimize import BFGS
from ase.spacegroup import crystal
a = 4.6
c = 2.95
# Rutile TiO2:
atoms = crystal(
['Ti', 'O'],
basis=[(0, 0, 0), (0.3, 0.3, 0.0)],
spacegroup=136,
cellpar=[a, a, c, 90, 90, 90],
)
write('rutile.traj', atoms)
calc = GPAW(mode=PW(800), kpts=[2, 2, 3], txt='gpaw.rutile.txt')
atoms.calc = calc
opt = BFGS(ExpCellFilter(atoms), trajectory='opt.rutile.traj')
opt.run(fmax=0.05)
calc.write('groundstate.rutile.gpw')
print('Final lattice:')
print(atoms.cell.get_bravais_lattice())
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