diff --git a/src/pyscal3/structure_creator.py b/src/pyscal3/structure_creator.py index 8605277..11740ab 100644 --- a/src/pyscal3/structure_creator.py +++ b/src/pyscal3/structure_creator.py @@ -86,8 +86,12 @@ def make_crystal(structure, element_dict = dict([x for x in zip(unique_types, element)]) + #fix ca ration + if structure in ['hcp', 'dhcp']: + sdict['box'][2][2] = ca_ratio + #from here, the creation starts - box = lattice_constant*np.array(sdict["box"]) + box = lattice_constant*np.array(sdict["box"]) pos = np.array([_unfold_positions(p, box) for p in sdict["positions"]]) pos = np.array([_generate_noise(x, noise) for x in pos])