diff --git a/amset/electronic_structure/kpoints.py b/amset/electronic_structure/kpoints.py index 1c8d0eba..f89cbedc 100644 --- a/amset/electronic_structure/kpoints.py +++ b/amset/electronic_structure/kpoints.py @@ -115,12 +115,17 @@ def get_kpoints_tetrahedral( kpoint_mesh = get_kpoint_mesh(structure, kpoint_mesh) atoms = AseAtomsAdaptor().get_atoms(structure) + cell = ( + np.array(atoms.get_cell().T, dtype="double", order="C"), # lattice + np.array(atoms.get_scaled_positions(), dtype="double", order="C"), # positions + np.array(atoms.get_atomic_numbers(), dtype="intc"), # numbers + ) if not symprec: symprec = 1e-8 grid_mapping, grid_address = spglib.get_ir_reciprocal_mesh( - kpoint_mesh, atoms, symprec=symprec, is_time_reversal=time_reversal_symmetry + kpoint_mesh, cell, symprec=symprec, is_time_reversal=time_reversal_symmetry ) full_kpoints = grid_address / kpoint_mesh diff --git a/requirements.txt b/requirements.txt index 9fd27c6f..86f2e153 100644 --- a/requirements.txt +++ b/requirements.txt @@ -6,7 +6,7 @@ BoltzTraP2==24.1.1 tqdm==4.66.4 tabulate==0.9.0 memory_profiler==0.61.0 -spglib==2.2.0 +spglib==2.5.0 click==8.1.7 sumo==2.3.8 h5py==3.11.0