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import numpy as np
from gpaw import restart
from ase.dft.wannier import Wannier
atoms, calc = restart('poly.gpw', txt=None)
# Make wannier functions using (one) extra degree of freedom
wan = Wannier(
nwannier=6,
calc=calc,
fixedenergy=1.5,
initialwannier='orbitals',
functional='var',
)
wan.localize()
wan.save('poly.json')
wan.translate_all_to_cell((2, 0, 0))
for i in range(wan.nwannier):
wan.write_cube(i, 'polyacetylene_%i.cube' % i)
# Print Kohn-Sham bandstructure
ef = calc.get_fermi_level()
with open('KSbands.txt', 'w') as fd:
for k, kpt_c in enumerate(calc.get_ibz_k_points()):
for eps in calc.get_eigenvalues(kpt=k):
print(kpt_c[0], eps - ef, file=fd)
# Print Wannier bandstructure
with open('WANbands.txt', 'w') as fd:
for k in np.linspace(-0.5, 0.5, 100):
ham = wan.get_hamiltonian_kpoint([k, 0, 0])
for eps in np.linalg.eigvalsh(ham).real:
print(k, eps - ef, file=fd)
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