element(s): ['Cu', 'Zr'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3066', '0.20977829', '0.80982623'] model name: EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr', 'Zr'] representative atom coordinates = [[0.33477829 0.33477829 0.33477829] [0.125 0.125 0.125 ] [0.31517377 0. 0. ]] spacegroup = 227 cell = [[12.3066, 0, 0], [0, 12.3066, 0], [0, 0, 12.3066]] ========================================= Step Time Energy fmax BFGS: 0 14:07:54 -520.784560 0.327872 BFGS: 1 14:07:54 -520.827595 0.327202 BFGS: 2 14:07:54 -521.157157 0.311761 BFGS: 3 14:07:55 -521.297406 0.283947 BFGS: 4 14:07:55 -521.315186 0.268487 BFGS: 5 14:07:55 -521.322073 0.262909 BFGS: 6 14:07:56 -521.353722 0.241334 BFGS: 7 14:07:56 -521.385722 0.222318 BFGS: 8 14:07:57 -521.419471 0.205437 BFGS: 9 14:07:57 -521.452385 0.189908 BFGS: 10 14:07:58 -521.481707 0.175508 BFGS: 11 14:07:58 -521.504078 0.161948 BFGS: 12 14:07:59 -521.517715 0.149206 BFGS: 13 14:07:59 -521.525130 0.145371 BFGS: 14 14:07:59 -521.549437 0.134702 BFGS: 15 14:08:00 -521.574073 0.122576 BFGS: 16 14:08:01 -521.598676 0.109140 BFGS: 17 14:08:02 -521.622272 0.094703 BFGS: 18 14:08:03 -521.643909 0.079489 BFGS: 19 14:08:05 -521.662757 0.063644 BFGS: 20 14:08:05 -521.678118 0.047258 BFGS: 21 14:08:05 -521.689406 0.030377 BFGS: 22 14:08:06 -521.696100 0.013473 BFGS: 23 14:08:06 -521.697771 0.001449 BFGS: 24 14:08:07 -521.697791 0.000782 BFGS: 25 14:08:08 -521.697798 0.000002 BFGS: 26 14:08:09 -521.697798 0.000001 BFGS: 27 14:08:10 -521.697798 0.000000 BFGS: 28 14:08:10 -521.697798 0.000000 Minimization converged after 28 steps. Maximum force component: 3.72802574500329e-09 eV/Angstrom Maximum stress component: 1.2352800051113676e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[3.37100518e-01 3.37100518e-01 3.37100518e-01] [6.62899482e-01 1.62899482e-01 8.37100518e-01] [1.62899482e-01 8.37100518e-01 6.62899482e-01] [8.37100518e-01 6.62899482e-01 1.62899482e-01] [8.71005179e-02 5.87100518e-01 4.12899482e-01] [9.12899482e-01 9.12899482e-01 9.12899482e-01] [5.87100518e-01 4.12899482e-01 8.71005179e-02] [4.12899482e-01 8.71005179e-02 5.87100518e-01] [5.87100518e-01 8.71005179e-02 4.12899482e-01] [8.71005179e-02 4.12899482e-01 5.87100518e-01] [4.12899482e-01 5.87100518e-01 8.71005179e-02] [1.62899482e-01 6.62899482e-01 8.37100518e-01] [6.62899482e-01 8.37100518e-01 1.62899482e-01] [8.37100518e-01 1.62899482e-01 6.62899482e-01] [3.37100518e-01 8.37100518e-01 8.37100518e-01] [6.62899482e-01 6.62899482e-01 3.37100518e-01] [1.62899482e-01 3.37100518e-01 1.62899482e-01] [8.71005179e-02 8.71005179e-02 9.12899482e-01] [9.12899482e-01 4.12899482e-01 4.12899482e-01] [5.87100518e-01 9.12899482e-01 5.87100518e-01] [5.87100518e-01 5.87100518e-01 9.12899482e-01] [8.71005179e-02 9.12899482e-01 8.71005179e-02] [1.62899482e-01 1.62899482e-01 3.37100518e-01] [6.62899482e-01 3.37100518e-01 6.62899482e-01] [8.37100518e-01 3.37100518e-01 8.37100518e-01] [3.37100518e-01 6.62899482e-01 6.62899482e-01] [4.12899482e-01 9.12899482e-01 4.12899482e-01] [9.12899482e-01 8.71005179e-02 8.71005179e-02] [9.12899482e-01 5.87100518e-01 5.87100518e-01] [3.37100518e-01 1.62899482e-01 1.62899482e-01] [8.37100518e-01 8.37100518e-01 3.37100518e-01] [4.12899482e-01 4.12899482e-01 9.12899482e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.10555118e-01 2.16512705e-16 2.16512705e-16] [6.89444882e-01 5.00000000e-01 5.00000000e-01] [1.89444882e-01 5.00000000e-01 2.16512705e-16] [8.10555118e-01 2.16512705e-16 5.00000000e-01] [2.16512705e-16 3.10555118e-01 2.16512705e-16] [5.00000000e-01 6.89444882e-01 5.00000000e-01] [2.16512705e-16 1.89444882e-01 5.00000000e-01] [5.00000000e-01 8.10555118e-01 2.16512705e-16] [2.16512705e-16 2.16512705e-16 3.10555118e-01] [5.00000000e-01 5.00000000e-01 6.89444882e-01] [5.00000000e-01 2.16512705e-16 1.89444882e-01] [2.16512705e-16 5.00000000e-01 8.10555118e-01] [7.50000000e-01 5.60555118e-01 7.50000000e-01] [2.50000000e-01 9.39444882e-01 2.50000000e-01] [2.50000000e-01 4.39444882e-01 7.50000000e-01] [7.50000000e-01 6.05551182e-02 2.50000000e-01] [6.05551182e-02 2.50000000e-01 7.50000000e-01] [4.39444882e-01 7.50000000e-01 2.50000000e-01] [9.39444882e-01 2.50000000e-01 2.50000000e-01] [5.60555118e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.39444882e-01] [2.50000000e-01 7.50000000e-01 6.05551182e-02] [7.50000000e-01 7.50000000e-01 5.60555118e-01] [2.50000000e-01 2.50000000e-01 9.39444882e-01] [6.05551182e-02 7.50000000e-01 2.50000000e-01] [4.39444882e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.05551182e-02 7.50000000e-01] [7.50000000e-01 4.39444882e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.05551182e-02] [2.50000000e-01 7.50000000e-01 4.39444882e-01] [2.16512705e-16 8.10555118e-01 5.00000000e-01] [5.00000000e-01 1.89444882e-01 2.16512705e-16] [1.89444882e-01 2.16512705e-16 5.00000000e-01] [8.10555118e-01 5.00000000e-01 2.16512705e-16] [5.00000000e-01 2.16512705e-16 8.10555118e-01] [2.16512705e-16 5.00000000e-01 1.89444882e-01] [3.10555118e-01 5.00000000e-01 5.00000000e-01] [6.89444882e-01 2.16512705e-16 2.16512705e-16] [2.16512705e-16 6.89444882e-01 2.16512705e-16] [5.00000000e-01 3.10555118e-01 5.00000000e-01] [9.39444882e-01 7.50000000e-01 7.50000000e-01] [5.60555118e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.39444882e-01] [2.50000000e-01 2.50000000e-01 5.60555118e-01] [2.50000000e-01 5.60555118e-01 2.50000000e-01] [7.50000000e-01 9.39444882e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.10555118e-01] [2.16512705e-16 2.16512705e-16 6.89444882e-01]] cellpar = Cell([[12.179271281437417, -5.635814954962869e-33, -9.661794328531957e-34], [1.741342556954488e-32, 12.179271281437417, -2.277506922152158e-19], [-2.4873722121796685e-34, -2.277506922152139e-19, 12.179271281437417]]) forces = [[-3.71126644e-09 -3.71126644e-09 -3.71126644e-09] [ 3.71126644e-09 3.71126644e-09 -3.71126644e-09] [ 3.71126644e-09 -3.71126644e-09 3.71126644e-09] [-3.71126644e-09 3.71126644e-09 3.71126644e-09] [-3.71126644e-09 -3.71126644e-09 3.71126644e-09] [ 3.71126644e-09 3.71126644e-09 3.71126644e-09] [-3.71126644e-09 3.71126644e-09 -3.71126644e-09] [ 3.71126644e-09 -3.71126644e-09 -3.71126644e-09] [-3.71126644e-09 -3.71126644e-09 3.71126644e-09] [-3.71126644e-09 3.71126644e-09 -3.71126644e-09] [ 3.71126644e-09 -3.71126644e-09 -3.71126644e-09] [ 3.71126644e-09 3.71126644e-09 -3.71126644e-09] [ 3.71126644e-09 -3.71126644e-09 3.71126644e-09] [-3.71126644e-09 3.71126644e-09 3.71126644e-09] [-3.71126644e-09 -3.71126644e-09 -3.71126644e-09] [ 3.71126644e-09 3.71126644e-09 -3.71126644e-09] [ 3.71126644e-09 -3.71126644e-09 3.71126644e-09] [-3.71126644e-09 -3.71126644e-09 3.71126644e-09] [ 3.71126644e-09 3.71126644e-09 3.71126644e-09] [-3.71126644e-09 3.71126644e-09 -3.71126644e-09] [-3.71126644e-09 -3.71126644e-09 3.71126644e-09] [-3.71126644e-09 3.71126644e-09 -3.71126644e-09] [ 3.71126644e-09 3.71126644e-09 -3.71126644e-09] [ 3.71126644e-09 -3.71126644e-09 3.71126644e-09] [-3.71126644e-09 -3.71126644e-09 -3.71126644e-09] [-3.71126644e-09 3.71126644e-09 3.71126644e-09] [ 3.71126644e-09 3.71126644e-09 3.71126644e-09] [ 3.71126644e-09 -3.71126644e-09 -3.71126644e-09] [ 3.71126644e-09 -3.71126644e-09 -3.71126644e-09] [-3.71126644e-09 3.71126644e-09 3.71126644e-09] [-3.71126644e-09 -3.71126644e-09 -3.71126644e-09] [ 3.71126644e-09 3.71126644e-09 3.71126644e-09] [-8.75706468e-32 1.25100924e-31 -2.88123066e-31] [ 1.31355970e-31 -1.38392897e-31 6.25504620e-32] [ 3.94067911e-31 -4.06578003e-31 -6.25504620e-32] [ 2.50201848e-31 1.56376155e-31 -3.75302772e-31] [-2.50201848e-32 7.01811005e-52 -3.75302772e-32] [-7.50605544e-32 3.56537634e-31 -5.00403696e-32] [-1.37611016e-31 -1.06335785e-31 2.68966987e-31] [ 1.75141294e-31 1.37611016e-31 -2.00161479e-31] [ 1.00401507e-64 7.02226671e-32 -1.31315418e-51] [ 3.90940388e-32 2.50201848e-32 1.75141294e-31] [ 9.38256930e-32 6.25504620e-33 -5.94229389e-32] [-2.50201848e-31 1.50121109e-31 -5.31678927e-32] [ 7.50605544e-32 2.50201848e-31 -2.81477079e-31] [-1.50121109e-31 5.00403696e-32 2.75222033e-31] [ 1.75141294e-31 1.87149601e-51 -1.00080739e-31] [ 1.12590832e-31 2.25181663e-31 -2.12671571e-31] [ 3.72802575e-09 -1.12590832e-31 8.44431237e-32] [-3.72802575e-09 2.97114695e-32 -9.38256930e-32] [-3.72802575e-09 2.37691756e-31 5.00403696e-32] [ 3.72802575e-09 6.25504620e-33 3.75302772e-32] [-6.25504620e-33 3.72802575e-09 -6.97604798e-29] [-8.75706468e-32 -3.72802575e-09 6.96603991e-29] [ 1.56376155e-33 -3.72802575e-09 6.99387486e-29] [-1.37611016e-31 3.72802575e-09 -6.97323321e-29] [-1.09463309e-32 -6.97385871e-29 3.72802575e-09] [-4.37853234e-32 6.97323321e-29 -3.72802575e-09] [-3.50624660e-32 6.96345970e-29 -3.72802575e-09] [ 6.25504620e-33 -6.97761174e-29 3.72802575e-09] [-9.69532161e-32 3.72802575e-09 -6.96948018e-29] [ 5.94229389e-32 -3.72802575e-09 6.97010569e-29] [-3.75302772e-32 -3.72802575e-09 6.96635266e-29] [ 6.25504620e-32 3.72802575e-09 -6.97761174e-29] [ 3.72802575e-09 -1.12590832e-31 3.59665157e-31] [-3.72802575e-09 -8.36612430e-32 -8.75706468e-32] [-3.72802575e-09 1.12590832e-31 1.37611016e-31] [ 3.72802575e-09 6.25504620e-33 1.21582461e-31] [-6.25504620e-32 6.96385064e-29 -3.72802575e-09] [-2.50201848e-32 -6.95790835e-29 3.72802575e-09] [ 6.25504620e-32 -6.95540633e-29 3.72802575e-09] [ 2.18926617e-32 6.97698624e-29 -3.72802575e-09] [ 3.72802575e-09 1.06335785e-31 1.25100924e-32] [-3.72802575e-09 -8.75706468e-32 -1.25100924e-32] [ 2.18926617e-32 3.72802575e-09 -6.94821303e-29] [-1.12590832e-31 -3.72802575e-09 6.99387486e-29] [-2.50201848e-32 -6.96760367e-29 3.72802575e-09] [-1.28228447e-31 6.97120032e-29 -3.72802575e-09] [-1.62631201e-31 3.72802575e-09 -6.94383449e-29] [ 1.19627759e-31 -3.72802575e-09 6.97620436e-29] [-3.72802575e-09 2.50201848e-32 -1.12590832e-31] [ 3.72802575e-09 1.87651386e-32 -9.38256930e-32] [ 6.25504620e-32 -6.97636073e-29 3.72802575e-09] [-1.25100924e-32 6.97557885e-29 -3.72802575e-09] [ 3.72802575e-09 8.13156006e-32 2.18926617e-32] [-3.72802575e-09 -1.56376155e-32 1.06335785e-31] [ 2.50201848e-32 -3.72802575e-09 6.97510972e-29] [-6.56779851e-32 3.72802575e-09 -6.96572715e-29] [-3.72802575e-09 -3.98759195e-32 -1.41911361e-31] [ 3.72802575e-09 -8.75706468e-32 -2.50201848e-32] [ 1.25100924e-32 6.97510972e-29 -3.72802575e-09] [ 5.31678927e-32 -6.97886275e-29 3.72802575e-09] [ 5.08222505e-33 3.72802575e-09 -6.98066108e-29] [ 7.50605544e-32 -3.72802575e-09 6.96791642e-29] [-1.18845878e-31 -6.96729092e-29 3.72802575e-09] [-5.00403696e-32 6.96885468e-29 -3.72802575e-09]] stress = [ 1.23528001e-10 1.23528001e-10 1.23528001e-10 -3.00418653e-27 -6.92463052e-36 1.35386440e-52] energy per atom = -5.434352067398753 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0