diff --git a/src/spacegroup.c b/src/spacegroup.c index 36b35cfd5..d84201de7 100644 --- a/src/spacegroup.c +++ b/src/spacegroup.c @@ -966,19 +966,24 @@ static int change_basis_monocli(int tmat_int[3][3], const double symprec, const int aperiodic_axis_prim) { double smallest_lattice[3][3], inv_lattice[3][3], tmat[3][3]; - int i, aperiodic_axis_conv; + int i, aperiodic_axis_conv, unique_axis; - aperiodic_axis_conv = -1; - if (aperiodic_axis_prim != -1) { + /* Unique axis of 3D monoclinic crystal system is b */ + /* For layer with 2D op/oc lattice, unique axis is a */ + if (aperiodic_axis_prim == -1) { + aperiodic_axis_conv = -1; + unique_axis = 1; + } else { for (i = 0; i < 3; i++) { if (tmat_int[aperiodic_axis_prim][i] != 0) { aperiodic_axis_conv = i; } } + unique_axis = 0; } if (!del_layer_delaunay_reduce_2D(smallest_lattice, conv_lattice, - 1, /* unique axis of b */ + unique_axis, aperiodic_axis_conv, symprec)) { return 0; }