diff --git a/python/sumk_dft.py b/python/sumk_dft.py index 1afdb959..343ce33a 100644 --- a/python/sumk_dft.py +++ b/python/sumk_dft.py @@ -1233,8 +1233,9 @@ class SumkDFT: dens[bname] += self.bz_weights[ik] * G_latt_iw[bname].total_density() if dm_type == 'vasp': # In 'vasp'-mode subtract the DFT density matrix - diag_inds = numpy.diag_indices(self.n_orbitals[ik, ntoi[bname]]) - deltaN[bname][ik][diag_inds] -= dens_mat_dft[bname][ik] + nb = self.n_orbitals[ik, ntoi[bname]] + diag_inds = numpy.diag_indices(nb) + deltaN[bname][ik][diag_inds] -= dens_mat_dft[bname][ik][:nb] dens[bname] -= self.bz_weights[ik] * dens_mat_dft[bname][ik].sum().real isp = ntoi[bname] b1, b2 = self.band_window[isp][ik, :2]