from ase import *
from ase.dft import Wannier
from gpaw import restart
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)
wan.localize()
wan.save('poly.pickle')
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()
f = open('KSbands.txt', 'w')
for k, kpt_c in enumerate(calc.get_ibz_k_points()):
for eps in calc.get_eigenvalues(kpt=k):
print >> f, kpt_c[0], eps - ef
# Print Wannier bandstructure
f = open('WANbands.txt', 'w')
for k in np.linspace(-.5, .5, 100):
for eps in np.linalg.eigvalsh(wan.get_hamiltonian_kpoint([k, 0, 0])).real:
print >> f, k, eps - ef
e = atoms.get_potential_energy() niter = calc.get_number_of_iterations() pos = atoms.positions + np.array([[0, 0, .2339], [0, 0, -.2339]]) com = atoms.get_center_of_mass() wan = Wannier(nwannier=2, calc=calc, initialwannier='bloch') equal(wan.get_functional_value(), 2.964, 1e-3) equal(np.linalg.norm(wan.get_centers() - [com, com]), 0, 1e-4) wan = Wannier(nwannier=2, calc=calc, initialwannier='projectors') equal(wan.get_functional_value(), 3.100, 2e-3) equal(np.linalg.norm(wan.get_centers() - pos), 0, 1e-3) wan = Wannier(nwannier=2, calc=calc, initialwannier=[[0, 0, .5], [1, 0, .5]]) equal(wan.get_functional_value(), 3.100, 2e-3) equal(np.linalg.norm(wan.get_centers() - pos), 0, 1e-3) wan.localize() equal(wan.get_functional_value(), 3.100, 2e-3) equal(np.linalg.norm(wan.get_centers() - pos), 0, 1e-3) equal(np.linalg.norm(wan.get_radii() - 1.2393), 0, 2e-3) eig = np.sort(np.linalg.eigvals(wan.get_hamiltonian().real)) equal(np.linalg.norm(eig - calc.get_eigenvalues()[:2]), 0, 1e-4) wan.write_cube(0, 'H2.cube') energy_tolerance = 0.00005 niter_tolerance = 0 equal(e, -6.65064, energy_tolerance)
from gpaw import restart
from ase.dft import Wannier
atoms, calc = restart('benzene.gpw', txt=None)
# Make wannier functions of occupied space only
wan = Wannier(nwannier=15, calc=calc)
wan.localize()
for i in range(wan.nwannier):
wan.write_cube(i, 'benzene15_%i.cube' % i)
# Make wannier functions using (three) extra degrees of freedom.
wan = Wannier(nwannier=18, calc=calc, fixedstates=15)
wan.localize()
wan.save('wan18.pickle')
for i in range(wan.nwannier):
wan.write_cube(i, 'benzene18_%i.cube' % i)
import numpy as np
from ase.dft import Wannier
from gpaw import restart
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)
wan.localize()
wan.save('poly.pickle')
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()
f = open('KSbands.txt', 'w')
for k, kpt_c in enumerate(calc.get_ibz_k_points()):
for eps in calc.get_eigenvalues(kpt=k):
print >> f, kpt_c[0], eps - ef
# Print Wannier bandstructure
f = open('WANbands.txt', 'w')
for k in np.linspace(-.5, .5, 100):
for eps in np.linalg.eigvalsh(wan.get_hamiltonian_kpoint([k, 0, 0])).real:
print >> f, k, eps - ef
