# Al puro nn2(1,1) = 0 re(1,1) = 2.86378 attrac(1,1) = 0.39558 repuls(1,1) = 0.09806 Cmin(1,1,1) = 1.00769 Cmax(1,1,1) = 2.31407 # U puro nn2(2,2) = 1 re(2,2) = 2.9994028 attrac(2,2) = -0.2565517 repuls(2,2) = 0.3068012 Cmin(2,2,2) = 0.3272550 Cmax(2,2,2) = 3.3583709 # AlU lattce(1,2) = 'l12' Ec(1,2) = 4.0435039 re(1,2) = 3.0432685 alpha(1,2) = 5.5364807 Cmin(1,1,2) = 1.2094229 Cmin(1,2,1) = 0.2558103 Cmin(1,2,2) = 0.2019148 Cmin(2,2,1) = 0.4418066 Cmax(1,1,2) = 1.4792962 Cmax(1,2,1) = 2.0880558 Cmax(1,2,2) = 1.9424523 Cmax(2,2,1) = 1.0510265 # parametros comunes a todos los potenciales rc = 5.0 delr = 0.1 augt1 = 1