def wan(calc):
centers = [([0.125, 0.125, 0.125], 0, 1.5),
([0.125, 0.625, 0.125], 0, 1.5),
([0.125, 0.125, 0.625], 0, 1.5),
([0.625, 0.125, 0.125], 0, 1.5)]
w = Wannier(4, calc,
nbands=4,
verbose=False,
initialwannier=centers)
w.localize()
x = w.get_functional_value()
centers = (w.get_centers(1) * k) % 1
c = (centers - 0.125) * 2
#print w.get_radii() # broken! XXX
assert abs(c.round() - c).max() < 0.03
c = c.round().astype(int).tolist()
c.sort()
assert c == [[0, 0, 0], [0, 0, 1], [0, 1, 0], [1, 0, 0]]
if 0:
from ase.visualize import view
from ase import Atoms
watoms = calc.atoms + Atoms(symbols='X4',
scaled_positions=centers,
cell=calc.atoms.cell)
view(watoms)
return x
from ase.dft.wannier import Wannier
from gpaw import GPAW
from gpaw.mpi import world
calc = GPAW('Si-PBE.gpw', txt=None,
parallel={'domain': world.size})
calc.wfs.ibz2bz(calc.atoms)
initial = [[(0.125, 0.125, 0.125), 0, 1.5],
[(0.125, 0.625, 0.125), 0, 1.5],
[(0.125, 0.125, 0.625), 0, 1.5],
[(0.625, 0.125, 0.125), 0, 1.5]]
w = Wannier(4, calc,
#fixedenergy=0.0,
nbands=8,
verbose=1,
initialwannier=initial)
w.localize()
w.save('rotations.pckl')
