rc = 6.0 delr = 0.1 augt1 = 0 erose_form = 2 ialloy = 2 zbl(1,1) = 0 nn2(1,1) = 1 attrac(1,1) = 0.05 repuls(1,1) = 0.05 Cmin(1,1,1) = 0.98 Cmax(1,1,1) = 2.8 Ec(1,1) = 1.84 re(1,1) = 3.946 zbl(2,2) = 0 nn2(2,2) = 1 attrac(2,2) = 0.05 repuls(2,2) = 0.05 Cmin(2,2,2) = 1 Cmax(2,2,2) = 2.8 Ec(2,2) = 1.09 re(2,2) = 2.77 zbl(3,3) = 0 nn2(3,3) = 1 attrac(3,3) = 0 repuls(3,3) = 0 Cmin(3,3,3) = 0.49 Cmax(3,3,3) = 2.8 Ec(3,3) = 1.55 re(3,3) = 3.2 rho0(1) = 1 rho0(2) = 1 rho0(3) = 1 zbl(1,2) = 0 nn2(1,2) = 1 Ec(1,2) = 1.285 re(1,2) = 3.01 alpha(1,2) = 5.35260337763671200103 attrac(1,2) = 0.05 repuls(1,2) = 0.05 Cmin(1,1,2) = 0.77 Cmin(2,2,1) = 1.50 Cmin(1,2,1) = 2.30 Cmin(1,2,2) = 2.00 Cmin(2,1,1) = 2.30 Cmin(2,1,2) = 2.00 Cmax(1,1,2) = 2.20 Cmax(2,2,1) = 2.80 Cmax(1,2,1) = 2.80 Cmax(1,2,2) = 2.30 Cmax(2,1,1) = 2.80 Cmax(2,1,2) = 2.30 lattce(1,2) = 'b1' zbl(1,3) = 0 nn2(1,3) = 1 Ec(1,3) = 1.35 re(1,3) = 3.3115 alpha(1,3) = 5.21876535656723 attrac(1,3) = 0 repuls(1,3) = 0 Cmin(1,1,3) = 0.36 Cmin(3,3,1) = 0.36 Cmin(1,3,1) = 1 Cmin(1,3,3) = 1 Cmin(3,1,1) = 1 Cmin(3,1,3) = 1 Cmax(1,1,3) = 2.8 Cmax(3,3,1) = 2.8 Cmax(1,3,1) = 2.8 Cmax(1,3,3) = 2.8 Cmax(3,1,1) = 2.8 Cmax(3,1,3) = 2.8 lattce(1,3) = 'b1' zbl(2,3) = 0 nn2(2,3) = 1 Ec(2,3) = 1.21 re(2,3) = 2.9 alpha(2,3) = 6.20338441838711 attrac(2,3) = 0.0375 repuls(2,3) = 0.0375 Cmin(2,2,3) = 1 Cmin(3,3,2) = 1 Cmin(2,3,2) = 0.7225 Cmin(2,3,3) = 1 Cmin(3,2,2) = 0.7225 Cmin(3,2,3) = 1 Cmax(2,2,3) = 2.8 Cmax(3,3,2) = 2.8 Cmax(2,3,2) = 1.44 Cmax(2,3,3) = 1.44 Cmax(3,2,2) = 1.44 Cmax(3,2,3) = 1.44 lattce(2,3) = 'l12' Cmax(1,2,3) = 2.54 Cmax(1,3,2) = 2.54 Cmax(2,3,1) = 2.80 Cmin(1,2,3) = 1.46 Cmin(1,3,2) = 1.46 Cmin(2,3,1) = 0.83