From 2518dba755c62f5177c6aeb5cbc71e3ca8164dfd Mon Sep 17 00:00:00 2001 From: ncolonna Date: Wed, 19 Jun 2024 21:08:30 +0200 Subject: [PATCH] more --- src/koopmans/workflows/_koopmans_dfpt.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/koopmans/workflows/_koopmans_dfpt.py b/src/koopmans/workflows/_koopmans_dfpt.py index 7e2b92341..13e570fef 100644 --- a/src/koopmans/workflows/_koopmans_dfpt.py +++ b/src/koopmans/workflows/_koopmans_dfpt.py @@ -115,9 +115,9 @@ def __init__(self, scf_kgrid=None, *args, **kwargs): val = self.parameters.get(f'orbital_groups_{key}_tol', None) if val is not None: tols[key] = val - self.bands = Bands(n_bands=[len(f) for f in filling], n_spin=2, - spin_polarized=self.parameters.spin_polarized, - filling=filling, groups=self.parameters.orbital_groups, tolerances=tols) + self.bands = Bands(n_bands=[len(f) for f in filling], n_spin=2, + spin_polarized=self.parameters.spin_polarized, + filling=filling, groups=self.parameters.orbital_groups, tolerances=tols) else: nocc = pseudopotentials.nelec_from_pseudos( self.atoms, self.pseudopotentials, self.parameters.pseudo_directory) // 2