def main(args, parser):
atoms = read(args.calculation)
cell = atoms.get_cell()
calc = atoms.calc
bzkpts = calc.get_bz_k_points()
ibzkpts = calc.get_ibz_k_points()
efermi = calc.get_fermi_level()
nibz = len(ibzkpts)
nspins = 1 + int(calc.get_spin_polarized())
eps = np.array([[calc.get_eigenvalues(kpt=k, spin=s)
for k in range(nibz)]
for s in range(nspins)])
if not args.quiet:
print('Spins, k-points, bands: {}, {}, {}'.format(*eps.shape))
try:
size, offset = get_monkhorst_pack_size_and_offset(bzkpts)
except ValueError:
path = ibzkpts
else:
if not args.quiet:
print('Interpolating from Monkhorst-Pack grid (size, offset):')
print(size, offset)
if args.path is None:
err = 'Please specify a path!'
try:
cs = crystal_structure_from_cell(cell)
except ValueError:
err += ('\nGPAW cannot autimatically '
'recognize this crystal structure')
else:
from ase.dft.kpoints import special_paths
kptpath = special_paths[cs]
err += ('\nIt looks like you have a {} crystal structure.'
'\nMaybe you want its special path:'
' {}'.format(cs, kptpath))
parser.error(err)
bz2ibz = calc.get_bz_to_ibz_map()
path = bandpath(args.path, atoms.cell, args.points)[0]
icell = atoms.get_reciprocal_cell()
eps = monkhorst_pack_interpolate(path, eps.transpose(1, 0, 2),
icell, bz2ibz, size, offset)
eps = eps.transpose(1, 0, 2)
emin, emax = (float(e) for e in args.range)
bs = BandStructure(atoms.cell, path, eps, reference=efermi)
bs.plot(emin=emin, emax=emax)
28.6214, 29.1794, 29.1794, 29.6229, 30.5584, 32.8451
],
[
-3.0876, -0.8863, 3.0037, 3.0037, 6.2623, 6.7765,
14.7728, 14.7728, 17.1201, 17.4077, 17.8504, 17.8504,
19.3349, 19.8627, 22.8644, 23.6249, 23.6249, 24.7429,
27.5978, 27.9651, 27.9651, 29.0422, 30.4427, 32.3347
],
[
-2.5785, -1.4744, 2.9437, 2.9437, 6.3021, 6.5565,
15.41, 15.41, 17.2036, 17.2036, 17.7555, 18.0538,
19.0775, 19.1146, 23.7456, 24.5645, 24.5645, 24.9649,
26.8166, 26.8167, 26.9285, 27.9975, 30.8961, 31.8679
],
[
-2.0397, -2.0397, 2.9235, 2.9235, 6.399, 6.3991,
15.775, 15.775, 16.8298, 16.8298, 18.4119, 18.4119,
18.6257, 18.6257, 24.5738, 24.5739, 25.3583, 25.3583,
25.9521, 25.9521, 27.1466, 27.1466, 31.3822, 31.3825
]]])
# Update to new band structure stuff
lattice = atoms.cell.get_bravais_lattice()
bandpath = lattice.bandpath('WGX', npoints=30)
maxerr = np.abs(bandpath.kpts - kpts).max()
assert maxerr < 1e-5
bs = BandStructure(bandpath, energies=energies, reference=ref)
bs.plot(emin=-13, filename='vasp_si_bandstructure.png')
from ase.build import bulk
from ase.calculators.test import FreeElectrons
from ase.dft.kpoints import special_paths
from ase.dft.band_structure import BandStructure
a = bulk("Cu")
path = special_paths["fcc"]
a.calc = FreeElectrons(nvalence=1, kpts={"path": path, "npoints": 200})
a.get_potential_energy()
bs = a.calc.band_structure()
print(bs.labels)
bs.write("hmm.json")
bs = BandStructure(filename="hmm.json")
print(bs.labels)
assert "".join(bs.labels) == "GXWKGLUWLKUX"
import matplotlib
matplotlib.use("Agg", warn=False)
bs.plot(emax=10, filename="bs.png")