diff --git a/c/spglib/kpoint.c b/c/spglib/kpoint.c index 9a05d6b2..f828e484 100644 --- a/c/spglib/kpoint.c +++ b/c/spglib/kpoint.c @@ -186,7 +186,7 @@ int kpt_get_stabilized_reciprocal_mesh(int grid_address[][3], pointgroup = get_point_group_reciprocal(rotations, is_time_reversal); - tolerance = 0.1 / (mesh[0] + mesh[1] + mesh[2]); + tolerance = 0.01 / (mesh[0] + mesh[1] + mesh[2]); pointgroup_q = get_point_group_reciprocal_with_q(&pointgroup, tolerance, num_q, @@ -646,7 +646,7 @@ static double get_tolerance_for_BZ_reduction(SPGCONST double rec_lattice[3][3]) tolerance = length[i]; } } - tolerance /= 100; + tolerance *= 0.01; return tolerance; } @@ -665,8 +665,7 @@ static int get_ir_triplets_at_q(int weights[], double stabilizer_q[1][3]; PointSymmetry pointgroup_q; - tolerance = 0.1 / (mesh[0] + mesh[1] + mesh[2]); - + tolerance = 0.01 / (mesh[0] + mesh[1] + mesh[2]); num_grid = mesh[0] * mesh[1] * mesh[2]; for (i = 0; i < 3; i++) {