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_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 ==== 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 16:06:47 -86.766494 2.3093 BFGS: 1 16:06:47 -86.857356 2.1013 BFGS: 2 16:06:48 -86.973194 1.8130 BFGS: 3 16:06:48 -87.069070 1.5555 BFGS: 4 16:06:48 -87.150019 1.3279 BFGS: 5 16:06:48 -87.219695 1.1273 BFGS: 6 16:06:48 -87.280206 0.9401 BFGS: 7 16:06:48 -87.332729 0.7705 BFGS: 8 16:06:48 -87.377901 0.6156 BFGS: 9 16:06:49 -87.415897 0.4732 BFGS: 10 16:06:49 -87.446625 0.3419 BFGS: 11 16:06:49 -87.470023 0.2482 BFGS: 12 16:06:49 -87.486149 0.2369 BFGS: 13 16:06:49 -87.495406 0.2331 BFGS: 14 16:06:49 -87.498928 0.2241 BFGS: 15 16:06:49 -87.502967 0.2110 BFGS: 16 16:06:49 -87.509567 0.1750 BFGS: 17 16:06:50 -87.516531 0.1653 BFGS: 18 16:06:50 -87.523030 0.1748 BFGS: 19 16:06:50 -87.528695 0.1724 BFGS: 20 16:06:50 -87.535060 0.1339 BFGS: 21 16:06:50 -87.539591 0.0766 BFGS: 22 16:06:50 -87.540983 0.0704 BFGS: 23 16:06:51 -87.541637 0.0602 BFGS: 24 16:06:51 -87.542167 0.0549 BFGS: 25 16:06:51 -87.542563 0.0371 BFGS: 26 16:06:51 -87.542934 0.0311 BFGS: 27 16:06:51 -87.543174 0.0308 BFGS: 28 16:06:51 -87.543353 0.0335 BFGS: 29 16:06:51 -87.543516 0.0387 BFGS: 30 16:06:52 -87.543998 0.0446 BFGS: 31 16:06:52 -87.545489 0.0692 BFGS: 32 16:06:52 -87.548830 0.1071 BFGS: 33 16:06:52 -87.554787 0.1557 BFGS: 34 16:06:52 -87.563638 0.1964 BFGS: 35 16:06:52 -87.574966 0.2262 BFGS: 36 16:06:52 -87.588569 0.2503 BFGS: 37 16:06:52 -87.604206 0.2681 BFGS: 38 16:06:53 -87.621597 0.2756 BFGS: 39 16:06:53 -87.640273 0.2769 BFGS: 40 16:06:53 -87.660468 0.2847 BFGS: 41 16:06:53 -87.681440 0.2786 BFGS: 42 16:06:53 -87.703537 0.2686 BFGS: 43 16:06:53 -87.725591 0.2485 BFGS: 44 16:06:53 -87.747373 0.2336 BFGS: 45 16:06:53 -87.768244 0.2265 BFGS: 46 16:06:54 -87.787909 0.2038 BFGS: 47 16:06:54 -87.806923 0.1777 BFGS: 48 16:06:54 -87.824711 0.1540 BFGS: 49 16:06:54 -87.840882 0.1455 BFGS: 50 16:06:54 -87.855957 0.1696 BFGS: 51 16:06:54 -87.868582 0.1927 BFGS: 52 16:06:54 -87.877930 0.2188 BFGS: 53 16:06:54 -87.884731 0.2472 BFGS: 54 16:06:54 -87.889670 0.2772 BFGS: 55 16:06:55 -87.894011 0.3047 BFGS: 56 16:06:55 -87.899287 0.3300 BFGS: 57 16:06:55 -87.906182 0.3374 BFGS: 58 16:06:55 -87.914523 0.3472 BFGS: 59 16:06:56 -87.922974 0.3452 BFGS: 60 16:06:56 -87.933642 0.3549 BFGS: 61 16:06:56 -87.949225 0.3082 BFGS: 62 16:06:56 -87.967114 0.2704 BFGS: 63 16:06:56 -87.982109 0.1464 BFGS: 64 16:06:56 -87.994014 0.1132 BFGS: 65 16:06:56 -87.998537 0.0325 BFGS: 66 16:06:56 -87.999243 0.0123 BFGS: 67 16:06:57 -87.999314 0.0069 BFGS: 68 16:06:57 -87.999328 0.0017 BFGS: 69 16:06:57 -87.999329 0.0002 BFGS: 70 16:06:57 -87.999329 0.0001 BFGS: 71 16:06:57 -87.999329 0.0000 BFGS: 72 16:06:57 -87.999329 0.0000 BFGS: 73 16:06:58 -87.999329 0.0000 BFGS: 74 16:06:58 -87.999329 0.0000 BFGS: 75 16:06:58 -87.999329 0.0000 Minimization converged after 75 steps. Maximum force component: 2.953095982810225e-10 eV/Angstrom Maximum stress component: 8.577770216031141e-11 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] [7.13934309e-01 2.93875453e-36 5.00000000e-01] [2.86065691e-01 6.11624404e-37 5.00000000e-01] [2.13934309e-01 5.00000000e-01 5.00000000e-01] [7.86065691e-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 2.10396557e-37] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [2.31058103e-37 7.84960883e-01 5.00000000e-01] [0.00000000e+00 2.15039117e-01 5.00000000e-01] [5.00000000e-01 2.84960883e-01 5.00000000e-01] [5.00000000e-01 7.15039117e-01 5.00000000e-01]] cellpar = Cell([[8.093249559097995, 7.3755999328160574e-37, 0.0], [-1.425588251431428e-36, 6.371749700358055, 0.0], [0.0, 0.0, 4.029737950666626]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.37780496e-10 -1.25563139e-47 0.00000000e+00] [ 1.37780496e-10 1.25563139e-47 0.00000000e+00] [-1.37780496e-10 -1.25563139e-47 0.00000000e+00] [ 1.37780496e-10 1.25563139e-47 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.99028011e-30 1.57075757e-31 0.00000000e+00] [ 1.59611204e-30 1.57075757e-31 0.00000000e+00] [ 1.59611204e-30 1.45458061e-67 0.00000000e+00] [-3.19222409e-30 -2.74882575e-31 0.00000000e+00] [-6.60713169e-47 2.95309598e-10 0.00000000e+00] [ 6.60713169e-47 -2.95309598e-10 0.00000000e+00] [-6.60713169e-47 2.95309598e-10 0.00000000e+00] [ 6.60713169e-47 -2.95309598e-10 0.00000000e+00]] stress = [-7.35119707e-11 -8.57777022e-11 -2.95891727e-11 0.00000000e+00 0.00000000e+00 -2.39022520e-34] energy per atom = -5.499958065987127 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0