rc = 4.5 delr = 0.1 augt1 = 0 erose_form = 2 ialloy = 2 zbl(1,1) = 0 nn2(1,1) = 1 rho0(1) = 1.000 Ec(1,1) = 5.770 re(1,1) = 2.7700 alpha(1,1) = 6.49560625 repuls(1,1) = 0.05 attrac(1,1) = 0.05 Cmin(1,1,1) = 1.53 Cmax(1,1,1) = 2.80