element(s): ['Al', 'Ni'] AFLOW prototype label: A3B5_oC16_65_ah_bej Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272'] model name: EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.71933153 0. 0.5 ] [0.5 0. 0. ] [0.25 0.25 0. ] [0. 0.77797272 0.5 ]] spacegroup = 65 cell = [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]] ========================================= Step Time Energy fmax BFGS: 0 16:06:56 -72.389193 0.6294 BFGS: 1 16:06:56 -72.416094 0.5968 BFGS: 2 16:06:56 -72.520742 0.4242 BFGS: 3 16:06:56 -72.569533 0.2650 BFGS: 4 16:06:56 -72.583046 0.1987 BFGS: 5 16:06:56 -72.589340 0.1701 BFGS: 6 16:06:56 -72.593713 0.0920 BFGS: 7 16:06:56 -72.594974 0.0868 BFGS: 8 16:06:56 -72.595778 0.0825 BFGS: 9 16:06:56 -72.596989 0.0788 BFGS: 10 16:06:56 -72.598732 0.0642 BFGS: 11 16:06:56 -72.600195 0.0483 BFGS: 12 16:06:57 -72.600761 0.0649 BFGS: 13 16:06:57 -72.600909 0.0690 BFGS: 14 16:06:57 -72.601063 0.0709 BFGS: 15 16:06:57 -72.601496 0.0738 BFGS: 16 16:06:57 -72.602578 0.0786 BFGS: 17 16:06:57 -72.604833 0.0996 BFGS: 18 16:06:57 -72.607266 0.1231 BFGS: 19 16:06:57 -72.609905 0.1400 BFGS: 20 16:06:57 -72.612695 0.1535 BFGS: 21 16:06:58 -72.615588 0.1651 BFGS: 22 16:06:58 -72.618535 0.1759 BFGS: 23 16:06:58 -72.621456 0.1872 BFGS: 24 16:06:58 -72.624294 0.1986 BFGS: 25 16:06:58 -72.626999 0.2102 BFGS: 26 16:06:58 -72.629534 0.2217 BFGS: 27 16:06:58 -72.631963 0.2314 BFGS: 28 16:06:58 -72.634503 0.2367 BFGS: 29 16:06:58 -72.637030 0.2410 BFGS: 30 16:06:58 -72.639554 0.2444 BFGS: 31 16:06:58 -72.642062 0.2474 BFGS: 32 16:06:58 -72.644565 0.2502 BFGS: 33 16:06:58 -72.647078 0.2525 BFGS: 34 16:06:59 -72.649609 0.2545 BFGS: 35 16:06:59 -72.652177 0.2560 BFGS: 36 16:06:59 -72.654797 0.2570 BFGS: 37 16:06:59 -72.657498 0.2631 BFGS: 38 16:06:59 -72.660320 0.2761 BFGS: 39 16:06:59 -72.663301 0.2887 BFGS: 40 16:06:59 -72.666495 0.3009 BFGS: 41 16:06:59 -72.669948 0.3127 BFGS: 42 16:06:59 -72.673701 0.3241 BFGS: 43 16:06:59 -72.677775 0.3350 BFGS: 44 16:06:59 -72.682176 0.3453 BFGS: 45 16:06:59 -72.686882 0.3551 BFGS: 46 16:06:59 -72.691855 0.3644 BFGS: 47 16:06:59 -72.697037 0.3732 BFGS: 48 16:06:59 -72.702362 0.3813 BFGS: 49 16:06:59 -72.707755 0.3886 BFGS: 50 16:06:59 -72.713165 0.3946 BFGS: 51 16:06:59 -72.718574 0.3987 BFGS: 52 16:06:59 -72.724148 0.4000 BFGS: 53 16:06:59 -72.730199 0.3967 BFGS: 54 16:06:59 -72.737754 0.3856 BFGS: 55 16:06:59 -72.747516 0.3694 BFGS: 56 16:06:59 -72.764524 0.3731 BFGS: 57 16:06:59 -72.779499 0.3711 BFGS: 58 16:06:59 -72.791107 0.3957 BFGS: 59 16:06:59 -72.809542 0.3178 BFGS: 60 16:07:00 -72.819966 0.2689 BFGS: 61 16:07:00 -72.829872 0.1876 BFGS: 62 16:07:00 -72.836703 0.1575 BFGS: 63 16:07:00 -72.839885 0.1383 BFGS: 64 16:07:00 -72.841809 0.1569 BFGS: 65 16:07:00 -72.842731 0.1547 BFGS: 66 16:07:00 -72.851268 0.1344 BFGS: 67 16:07:00 -72.857726 0.1105 BFGS: 68 16:07:00 -72.862026 0.0964 BFGS: 69 16:07:00 -72.864852 0.0663 BFGS: 70 16:07:00 -72.866123 0.0184 BFGS: 71 16:07:00 -72.866199 0.0045 BFGS: 72 16:07:00 -72.866215 0.0007 BFGS: 73 16:07:00 -72.866215 0.0002 BFGS: 74 16:07:01 -72.866215 0.0000 BFGS: 75 16:07:01 -72.866215 0.0000 BFGS: 76 16:07:01 -72.866215 0.0000 BFGS: 77 16:07:01 -72.866215 0.0000 BFGS: 78 16:07:01 -72.866215 0.0000 Minimization converged after 78 steps. Maximum force component: 7.0320572761063e-09 eV/Angstrom Maximum stress component: 4.721892088894512e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.40927372e-01 5.79202291e-36 5.00000000e-01] [2.59072628e-01 0.00000000e+00 5.00000000e-01] [2.40927372e-01 5.00000000e-01 5.00000000e-01] [7.59072628e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 6.59077572e-37] [7.50000000e-01 2.50000000e-01 6.63326982e-37] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 7.56630587e-01 5.00000000e-01] [4.95337707e-37 2.43369413e-01 5.00000000e-01] [5.00000000e-01 2.56630587e-01 5.00000000e-01] [5.00000000e-01 7.43369413e-01 5.00000000e-01]] cellpar = Cell([[8.005420386322713, -2.405451787827025e-37, 0.0], [-1.8389851050404033e-36, 5.691053589255087, 0.0], [0.0, 0.0, 3.999866516333716]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.04898471e-09 -1.40295303e-31 0.00000000e+00] [-3.04898471e-09 9.16152478e-47 0.00000000e+00] [ 3.04898471e-09 -1.40295303e-31 0.00000000e+00] [-3.04898471e-09 9.16152478e-47 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.97348849e-30 5.92989648e-68 0.00000000e+00] [ 7.89395397e-31 1.61339598e-30 0.00000000e+00] [-7.89395397e-31 1.68354363e-30 0.00000000e+00] [ 8.88069821e-31 2.80590605e-31 0.00000000e+00] [-2.27231186e-45 7.03205728e-09 0.00000000e+00] [ 2.27231186e-45 -7.03205728e-09 0.00000000e+00] [-2.27231186e-45 7.03205728e-09 0.00000000e+00] [ 2.46686061e-32 -7.03205728e-09 0.00000000e+00]] stress = [-5.15605590e-11 -2.75317446e-10 -4.72189209e-10 0.00000000e+00 0.00000000e+00 -3.38184466e-35] energy per atom = -4.536344053800065 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0