From fdc882361781b69c8516030f1e6afdcd036fd704 Mon Sep 17 00:00:00 2001 From: Pol Febrer Date: Tue, 28 May 2024 22:07:04 +0200 Subject: [PATCH] Fix the basis when reading from XV --- src/sisl/io/siesta/_help.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/sisl/io/siesta/_help.py b/src/sisl/io/siesta/_help.py index 05534ae14e..21cba3aadc 100644 --- a/src/sisl/io/siesta/_help.py +++ b/src/sisl/io/siesta/_help.py @@ -170,9 +170,8 @@ def _replace_with_species(basis, ref_basis): """ with warnings.catch_warnings(): warnings.simplefilter("ignore") - for atom, _ in basis.iter(True): - basis.replace(atom, ref_basis[atom.Z - 1]) - basis.reduce(inplace=True) + for at in basis.atom: + basis.replace_atom(at, ref_basis.atom[at.Z - 1]) def _fc_correct(fc, trans_inv=True, sum0=True, hermitian=True):