elt = 'Fe' lat = 'bcc' z = 8. ielement = 26 atwt = 55.847 alpha = 5.07292627 beta_0 = b0 = 4.15 beta_1 = b1 = 1.00 beta_2 = b2 = 1.00080073 beta_2 = b3 = 1.00 a_0 = alat = 2.866 E_c = esub = 4.29 asub = 0.89 t0 = 1.0 t(1) = t1 = 2.6 t(2) = t2 = 1.8 t(3) = t3 = -7.2 rozero = 1 ibar =3