atoms.get_potential_energy()
calc.write('C6H6.gpw', 'all')
calc = GPAW('C6H6.gpw', txt=None, basis='sz')
ibzk_kc = calc.wfs.ibzk_kc
nk = len(ibzk_kc)
Ef = calc.get_fermi_level()
eps_kn = np.asarray([calc.get_eigenvalues(k) for k in range(nk)])
eps_kn -= Ef
V_knM, H_kMM, S_kMM, P_aqMi = get_phs(calc, s=0)
H_kMM -= Ef * S_kMM
pwf = ProjectedWannierFunctions(V_knM,
h_lcao=H_kMM,
s_lcao=S_kMM,
eigenvalues=eps_kn,
kpoints=ibzk_kc,
fixedenergy=5.0)
t1 = time()
h, s = pwf.get_hamiltonian_and_overlap_matrix(useibl=True)
t2 = time()
print "\nTime to construct PWF: %.3f seconds " % (t2 - t1)
norm_kn = pwf.get_norm_of_projection()
eps1_kn = pwf.get_eigenvalues()
print "band | deps/eV | norm"
print "-------------------------"
for n in range(norm_kn.shape[1]):
norm = norm_kn[0, n]
if n >= eps1_kn.shape[1]:
print "%4i | - | %.1e " % (n, norm)
atoms.get_potential_energy()
calc.write('C6H6.gpw', 'all')
calc = GPAW('C6H6.gpw', txt=None, basis='sz')
ibzk_kc = calc.wfs.ibzk_kc
nk = len(ibzk_kc)
Ef = calc.get_fermi_level()
eps_kn = np.asarray([calc.get_eigenvalues(k) for k in range(nk)])
eps_kn -= Ef
V_knM, H_kMM, S_kMM, P_aqMi = get_phs(calc, s=0)
H_kMM -= Ef * S_kMM
pwf = ProjectedWannierFunctions(V_knM,
h_lcao=H_kMM,
s_lcao=S_kMM,
eigenvalues=eps_kn,
kpoints=ibzk_kc,
fixedenergy=5.0)
t1 = time()
h, s = pwf.get_hamiltonian_and_overlap_matrix(useibl=True)
t2 = time()
print "\nTime to construct PWF: %.3f seconds " % (t2 - t1)
norm_kn = pwf.get_norm_of_projection()
eps1_kn = pwf.get_eigenvalues()
print "band | deps/eV | norm"
print "-------------------------"
for n in range(norm_kn.shape[1]):
norm = norm_kn[0, n]
if n >= eps1_kn.shape[1]:
print "%4i | - | %.1e " % (n, norm)
calc.write('al.gpw', 'all')
calc = GPAW('al.gpw', txt=None, basis='sz')
ibzk_kc = calc.wfs.ibzk_kc
nk = len(ibzk_kc)
Ef = calc.get_fermi_level()
eps_kn = np.asarray([calc.get_eigenvalues(kpt=k) for k in range(nk)])
eps_kn -= Ef
V_knM, H_kMM, S_kMM, P_aqMi = get_phs(calc, s=0)
H_kMM -= S_kMM*Ef
pwf = ProjectedWannierFunctions(V_knM,
h_lcao=H_kMM,
s_lcao=S_kMM,
eigenvalues=eps_kn,
fixedenergy=1.0,
kpoints=ibzk_kc)
t1 = time()
h_kMM, s_kMM = pwf.get_hamiltonian_and_overlap_matrix(useibl=True)
t2 = time()
print "\nTime to construct PWF: %.3f seconds " % (t2 - t1)
print "max condition number:", pwf.get_condition_number().max()
eigs_kn = pwf.get_eigenvalues()
fd2 = open('bands_al_sz.dat','w')
fd1 = open('bands_al_exact.dat', 'w')
for eps1_n, eps2_n, k in zip(eps_kn, eigs_kn, ibzk_kc[:,0]):
for e1 in eps1_n:
print >> fd1, k, e1
calc = GPAW(h=0.2, basis='szp', kpts=(1, 1, 1),
convergence={'bands':4*8}, width=0.1,
maxiter=200, mixer=Mixer(0.1, 7, weight=100.))
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('al8.gpw', 'all')
calc = GPAW('al8.gpw', txt=None, basis='sz')
ibzk_kc = calc.wfs.ibzk_kc
nk = len(ibzk_kc)
Ef = calc.get_fermi_level()
eps_kn = np.asarray([calc.get_eigenvalues(kpt=k) for k in range(nk)])
eps_kn -= Ef
V_knM, H_kMM, S_kMM, P_aqMi = get_phs(calc, s=0)
H_kMM -= S_kMM * Ef
pwf = ProjectedWannierFunctions(V_knM,
h_lcao=H_kMM,
s_lcao=S_kMM,
eigenvalues=eps_kn,
fixedenergy=0.0,
kpoints=ibzk_kc)
t1 = time()
h_kMM, s_kMM = pwf.get_hamiltonian_and_overlap_matrix(useibl=True)
t2 = time()
print "\nTime to construct PWF: %.3f seconds " % (t2 - t1)
