diff --git a/pypl/hr_factors.py b/pypl/hr_factors.py index f0e0406..6b06f44 100644 --- a/pypl/hr_factors.py +++ b/pypl/hr_factors.py @@ -260,7 +260,7 @@ def compute_hrf_dis(self, gs_coord, es_coord, cell_parameters): The computed Huang-Rhys factors are stored in ``self.hrf``. """ - inv_cell = np.linalg.inv(cell_parameters.T) + inv_cell = np.linalg.inv(cell_parameters) gs_frac = np.dot(gs_coord, inv_cell) es_frac = np.dot(es_coord, inv_cell) dis_frac = es_frac - gs_frac