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 11:50:14 -520.784560 0.327872 BFGS: 1 11:50:14 -520.827595 0.327202 BFGS: 2 11:50:14 -521.157157 0.311761 BFGS: 3 11:50:15 -521.297406 0.283947 BFGS: 4 11:50:15 -521.315186 0.268487 BFGS: 5 11:50:15 -521.322073 0.262909 BFGS: 6 11:50:15 -521.353722 0.241334 BFGS: 7 11:50:15 -521.385722 0.222318 BFGS: 8 11:50:16 -521.419471 0.205437 BFGS: 9 11:50:16 -521.452385 0.189908 BFGS: 10 11:50:16 -521.481707 0.175508 BFGS: 11 11:50:16 -521.504078 0.161948 BFGS: 12 11:50:16 -521.517715 0.149206 BFGS: 13 11:50:16 -521.525130 0.145371 BFGS: 14 11:50:17 -521.549437 0.134702 BFGS: 15 11:50:17 -521.574073 0.122576 BFGS: 16 11:50:17 -521.598676 0.109140 BFGS: 17 11:50:17 -521.622272 0.094703 BFGS: 18 11:50:18 -521.643909 0.079489 BFGS: 19 11:50:18 -521.662757 0.063644 BFGS: 20 11:50:18 -521.678118 0.047258 BFGS: 21 11:50:18 -521.689406 0.030377 BFGS: 22 11:50:18 -521.696100 0.013473 BFGS: 23 11:50:18 -521.697771 0.001449 BFGS: 24 11:50:19 -521.697791 0.000782 BFGS: 25 11:50:19 -521.697798 0.000002 BFGS: 26 11:50:19 -521.697798 0.000001 BFGS: 27 11:50:19 -521.697798 0.000000 BFGS: 28 11:50:19 -521.697798 0.000000 Minimization converged after 28 steps. Maximum force component: 3.728028713701871e-09 eV/Angstrom Maximum stress component: 1.2352830400927504e-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, 2.687272592003033e-33, -3.66649079784497e-32], [-1.0193516378046612e-32, 12.179271281437417, -4.640326597531619e-18], [1.6346260539367775e-32, -4.6403265975316485e-18, 12.179271281437417]]) forces = [[-3.71126576e-09 -3.71126576e-09 -3.71126576e-09] [ 3.71126576e-09 3.71126576e-09 -3.71126576e-09] [ 3.71126576e-09 -3.71126576e-09 3.71126576e-09] [-3.71126576e-09 3.71126576e-09 3.71126576e-09] [-3.71126576e-09 -3.71126576e-09 3.71126576e-09] [ 3.71126576e-09 3.71126576e-09 3.71126576e-09] [-3.71126576e-09 3.71126576e-09 -3.71126576e-09] [ 3.71126576e-09 -3.71126576e-09 -3.71126576e-09] [-3.71126576e-09 -3.71126576e-09 3.71126576e-09] [-3.71126576e-09 3.71126576e-09 -3.71126576e-09] [ 3.71126576e-09 -3.71126576e-09 -3.71126576e-09] [ 3.71126576e-09 3.71126576e-09 -3.71126576e-09] [ 3.71126576e-09 -3.71126576e-09 3.71126576e-09] [-3.71126576e-09 3.71126576e-09 3.71126576e-09] [-3.71126576e-09 -3.71126576e-09 -3.71126576e-09] [ 3.71126576e-09 3.71126576e-09 -3.71126576e-09] [ 3.71126576e-09 -3.71126576e-09 3.71126576e-09] [-3.71126576e-09 -3.71126576e-09 3.71126576e-09] [ 3.71126576e-09 3.71126576e-09 3.71126576e-09] [-3.71126576e-09 3.71126576e-09 -3.71126576e-09] [-3.71126576e-09 -3.71126576e-09 3.71126576e-09] [-3.71126576e-09 3.71126576e-09 -3.71126576e-09] [ 3.71126576e-09 3.71126576e-09 -3.71126576e-09] [ 3.71126576e-09 -3.71126576e-09 3.71126576e-09] [-3.71126576e-09 -3.71126576e-09 -3.71126576e-09] [-3.71126576e-09 3.71126576e-09 3.71126576e-09] [ 3.71126576e-09 3.71126576e-09 3.71126576e-09] [ 3.71126576e-09 -3.71126576e-09 -3.71126576e-09] [ 3.71126576e-09 -3.71126576e-09 -3.71126576e-09] [-3.71126576e-09 3.71126576e-09 3.71126576e-09] [-3.71126576e-09 -3.71126576e-09 -3.71126576e-09] [ 3.71126576e-09 3.71126576e-09 3.71126576e-09] [-7.50605544e-32 5.00403696e-32 -1.25100924e-31] [ 5.57711972e-64 -3.00242218e-31 2.28309186e-31] [-8.13156006e-32 -3.03369741e-31 -2.53329371e-31] [ 3.50282587e-31 -2.00161479e-31 6.25504620e-31] [-2.50201848e-31 -6.72417467e-32 8.75706468e-32] [ 1.50121109e-31 -2.12671571e-31 1.00080739e-31] [ 4.94148650e-31 2.45510563e-31 -3.64356441e-31] [-5.62954158e-32 5.00403696e-32 -1.62631201e-31] [-2.37691756e-31 -1.12590832e-31 8.75706468e-32] [ 5.75464251e-31 2.50201848e-31 -2.75222033e-31] [-1.21973401e-31 -3.62792680e-31 5.16041312e-32] [-5.00403696e-32 -2.50201848e-31 2.12671571e-31] [-2.50201848e-32 3.12752310e-32 -1.25100924e-31] [-3.25262403e-31 6.25504620e-32 2.50201848e-32] [-1.12590832e-31 1.37611016e-31 1.50121109e-31] [ 2.50201848e-32 -6.25504620e-33 -2.12671571e-31] [ 3.72802871e-09 1.40738540e-32 -1.69668128e-31] [-3.72802871e-09 1.43866063e-31 -6.25504619e-33] [-3.72802871e-09 -1.31355970e-31 5.00403696e-32] [ 3.72802871e-09 5.00403696e-32 -1.40738540e-32] [ 2.50201848e-32 3.72802871e-09 -1.42039887e-27] [ 3.12752310e-32 -3.72802871e-09 1.42049504e-27] [-5.94229389e-32 -3.72802871e-09 1.42035508e-27] [-4.37853234e-32 3.72802871e-09 -1.42038949e-27] [ 8.75706468e-32 -1.42038636e-27 3.72802871e-09] [ 2.50201848e-32 1.42040200e-27 -3.72802871e-09] [-1.87651386e-32 1.42019558e-27 -3.72802871e-09] [ 3.44027541e-32 -1.42015492e-27 3.72802871e-09] [ 1.25100924e-32 3.72802871e-09 -1.42027377e-27] [-4.37853234e-32 -3.72802871e-09 1.42041763e-27] [-5.47316543e-32 -3.72802871e-09 1.42059903e-27] [-8.75706468e-32 3.72802871e-09 -1.42026751e-27] [ 3.72802871e-09 -1.00080739e-31 -1.81396340e-31] [-3.72802871e-09 1.25100924e-32 1.12229892e-41] [-3.72802871e-09 1.37611016e-31 1.12590832e-31] [ 3.72802871e-09 -1.60285559e-31 -6.09867005e-32] [ 9.38256930e-32 1.42029879e-27 -3.72802871e-09] [ 6.48961044e-32 -1.42031443e-27 3.72802871e-09] [ 8.75706468e-32 -1.42032381e-27 3.72802871e-09] [-1.25100924e-31 1.42048644e-27 -3.72802871e-09] [ 3.72802871e-09 -6.88055082e-32 -1.50121109e-31] [-3.72802871e-09 1.25100924e-32 1.12229892e-41] [-1.18845878e-31 3.72802871e-09 -1.42023624e-27] [ 2.50201848e-32 -3.72802871e-09 1.42051146e-27] [ 3.75302772e-32 -1.42051146e-27 3.72802871e-09] [-8.36612430e-32 1.42007517e-27 -3.72802871e-09] [ 4.06578003e-32 3.72802871e-09 -1.42046572e-27] [ 1.56376155e-32 -3.72802871e-09 1.42043953e-27] [-3.72802871e-09 1.18845878e-31 1.31233801e-31] [ 3.72802871e-09 4.37853234e-32 3.12752309e-33] [ 1.09463309e-31 -1.42034727e-27 3.72802871e-09] [ 6.25504620e-33 1.42045204e-27 -3.72802871e-09] [ 3.72802871e-09 1.25100924e-31 5.47316543e-32] [-3.72802871e-09 -2.03289002e-32 -3.46373183e-31] [ 1.01644501e-31 -3.72802871e-09 1.42056776e-27] [ 1.50121109e-31 3.72802871e-09 -1.42032127e-27] [-3.72802871e-09 -1.53248632e-31 -1.09463308e-32] [ 3.72802871e-09 2.50201848e-32 2.75222033e-31] [ 5.62954158e-32 1.42026126e-27 -3.72802871e-09] [ 3.12752311e-33 -1.42044891e-27 3.72802871e-09] [ 1.25100924e-32 3.72802871e-09 -1.42043640e-27] [-1.25100924e-32 -3.72802871e-09 1.42037385e-27] [-7.11511506e-32 -1.42029253e-27 3.72802871e-09] [-1.56376156e-33 1.42046142e-27 -3.72802871e-09]] stress = [ 1.23528304e-10 1.23528304e-10 1.23528304e-10 -7.15564805e-26 -6.85221889e-59 1.96936469e-59] energy per atom = -5.434352067398755 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0