rc = 5.0 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) = 6.360 re(1,1) = 3.2000 alpha(1,1) = 4.45019083 repuls(1,1) = 0.00 attrac(1,1) = 0.00 Cmin(1,1,1) = 1.00 Cmax(1,1,1) = 1.44 zbl(2,2) = 0 nn2(2,2) = 1 rho0(2) = 1.000 Ec(2,2) = 2.850 re(2,2) = 2.8800 alpha(2,2) = 6.01551726 repuls(2,2) = 0.05 attrac(2,2) = 0.05 Cmin(2,2,2) = 1.38 Cmax(2,2,2) = 2.80 zbl(3,3) = 0 nn2(3,3) = 1 rho0(3) = 1.000 Ec(3,3) = 3.540 re(3,3) = 2.5550 alpha(3,3) = 5.15483008 repuls(3,3) = 0.05 attrac(3,3) = 0.05 Cmin(3,3,3) = 1.21 Cmax(3,3,3) = 2.80 zbl(1,2) = 0 nn2(1,2) = 1 lattce(1,2) = 'b2' Ec(1,2) = 4.6450 re(1,2) = 2.97000 alpha(1,2) = 5.11898549 repuls(1,2) = 0.0250 attrac(1,2) = 0.0250 Cmin(1,1,2) = 1.00 Cmin(2,2,1) = 1.00 Cmin(1,2,1) = 1.182367 Cmin(2,1,1) = 1.182367 Cmin(1,2,2) = 1.182367 Cmin(2,1,2) = 1.182367 Cmax(1,1,2) = 1.44 Cmax(2,2,1) = 1.44 Cmax(1,2,1) = 2.80 Cmax(2,1,1) = 2.80 Cmax(1,2,2) = 2.80 Cmax(2,1,2) = 2.80 zbl(1,3) = 0 nn2(1,3) = 1 lattce(1,3) = 'b2' Ec(1,3) = 5.0700 re(1,3) = 2.82210 alpha(1,3) = 4.78347011 repuls(1,3) = 0.0250 attrac(1,3) = 0.0250 Cmin(1,1,3) = 1.00 Cmin(3,3,1) = 1.21 Cmin(1,3,1) = 1.102500 Cmin(3,1,1) = 1.102500 Cmin(1,3,3) = 1.102500 Cmin(3,1,3) = 1.102500 Cmax(1,1,3) = 1.44 Cmax(3,3,1) = 1.44 Cmax(1,3,1) = 2.80 Cmax(3,1,1) = 2.80 Cmax(1,3,3) = 1.44 Cmax(3,1,3) = 1.44 zbl(2,3) = 0 nn2(2,3) = 1 lattce(2,3) = 'b1' Ec(2,3) = 2.8490 re(2,3) = 2.53400 alpha(2,3) = 6.10455413 repuls(2,3) = 0.0500 attrac(2,3) = 0.0500 Cmin(2,2,3) = 1.38 Cmin(3,3,2) = 1.21 Cmin(2,3,2) = 1.293604 Cmin(3,2,2) = 1.293604 Cmin(2,3,3) = 1.293604 Cmin(3,2,3) = 1.293604 Cmax(2,2,3) = 2.80 Cmax(3,3,2) = 2.80 Cmax(2,3,2) = 2.80 Cmax(3,2,2) = 2.80 Cmax(2,3,3) = 2.80 Cmax(3,2,3) = 2.80 Cmin(1,2,3) = 1.14 Cmin(2,1,3) = 1.14 Cmin(1,3,2) = 1.14 Cmin(3,1,2) = 1.14 Cmin(2,3,1) = 1.10 Cmin(3,2,1) = 1.10 Cmax(1,2,3) = 2.06 Cmax(2,1,3) = 2.06 Cmax(1,3,2) = 2.06 Cmax(3,1,2) = 2.06 Cmax(2,3,1) = 1.44 Cmax(3,2,1) = 1.44