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: MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_002 ==== 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 16:08:38 -71.856804 0.6528 BFGS: 1 16:08:38 -71.894839 0.6132 BFGS: 2 16:08:38 -72.054508 0.4448 BFGS: 3 16:08:38 -72.141582 0.3641 BFGS: 4 16:08:38 -72.165217 0.2917 BFGS: 5 16:08:38 -72.168268 0.2760 BFGS: 6 16:08:38 -72.181529 0.1955 BFGS: 7 16:08:38 -72.187803 0.1737 BFGS: 8 16:08:38 -72.192968 0.1436 BFGS: 9 16:08:38 -72.196234 0.1080 BFGS: 10 16:08:38 -72.198609 0.0953 BFGS: 11 16:08:38 -72.199523 0.1017 BFGS: 12 16:08:38 -72.199939 0.1028 BFGS: 13 16:08:38 -72.200530 0.1031 BFGS: 14 16:08:38 -72.201985 0.1033 BFGS: 15 16:08:38 -72.205291 0.1210 BFGS: 16 16:08:38 -72.209570 0.1456 BFGS: 17 16:08:38 -72.214087 0.1511 BFGS: 18 16:08:38 -72.218683 0.1438 BFGS: 19 16:08:39 -72.223082 0.1269 BFGS: 20 16:08:39 -72.227008 0.1112 BFGS: 21 16:08:39 -72.230262 0.1413 BFGS: 22 16:08:39 -72.232790 0.1711 BFGS: 23 16:08:39 -72.234737 0.1999 BFGS: 24 16:08:39 -72.236471 0.2268 BFGS: 25 16:08:39 -72.238418 0.2513 BFGS: 26 16:08:39 -72.240780 0.2737 BFGS: 27 16:08:39 -72.243560 0.2946 BFGS: 28 16:08:39 -72.246706 0.3142 BFGS: 29 16:08:39 -72.250187 0.3325 BFGS: 30 16:08:39 -72.254000 0.3496 BFGS: 31 16:08:39 -72.258163 0.3654 BFGS: 32 16:08:39 -72.262695 0.3801 BFGS: 33 16:08:39 -72.267612 0.3939 BFGS: 34 16:08:39 -72.272917 0.4073 BFGS: 35 16:08:39 -72.278597 0.4207 BFGS: 36 16:08:39 -72.284612 0.4343 BFGS: 37 16:08:39 -72.290782 0.4486 BFGS: 38 16:08:39 -72.297461 0.4627 BFGS: 39 16:08:39 -72.304816 0.4763 BFGS: 40 16:08:39 -72.312727 0.4889 BFGS: 41 16:08:39 -72.320532 0.5004 BFGS: 42 16:08:39 -72.328280 0.5093 BFGS: 43 16:08:39 -72.335839 0.5146 BFGS: 44 16:08:39 -72.342956 0.5162 BFGS: 45 16:08:39 -72.349246 0.5142 BFGS: 46 16:08:39 -72.354146 0.5099 BFGS: 47 16:08:39 -72.356913 0.5797 BFGS: 48 16:08:39 -72.357356 0.6094 BFGS: 49 16:08:39 -72.357527 0.6205 BFGS: 50 16:08:39 -72.357731 0.6398 BFGS: 51 16:08:39 -72.357850 0.6453 BFGS: 52 16:08:39 -72.358505 0.6625 BFGS: 53 16:08:39 -72.359778 0.6793 BFGS: 54 16:08:39 -72.363372 0.7020 BFGS: 55 16:08:39 -72.371335 0.7196 BFGS: 56 16:08:39 -72.385349 0.7196 BFGS: 57 16:08:39 -72.403861 0.7012 BFGS: 58 16:08:39 -72.422971 0.6753 BFGS: 59 16:08:39 -72.442073 0.6480 BFGS: 60 16:08:39 -72.460801 0.6220 BFGS: 61 16:08:39 -72.479125 0.5975 BFGS: 62 16:08:39 -72.497317 0.5729 BFGS: 63 16:08:39 -72.515802 0.5454 BFGS: 64 16:08:40 -72.534862 0.5128 BFGS: 65 16:08:40 -72.554386 0.4748 BFGS: 66 16:08:40 -72.573812 0.4332 BFGS: 67 16:08:40 -72.591761 0.3925 BFGS: 68 16:08:40 -72.608096 0.3541 BFGS: 69 16:08:40 -72.622960 0.3184 BFGS: 70 16:08:40 -72.636557 0.2847 BFGS: 71 16:08:40 -72.649030 0.2523 BFGS: 72 16:08:40 -72.660428 0.2202 BFGS: 73 16:08:40 -72.670704 0.1876 BFGS: 74 16:08:40 -72.679731 0.1532 BFGS: 75 16:08:40 -72.687240 0.1161 BFGS: 76 16:08:40 -72.692687 0.0759 BFGS: 77 16:08:40 -72.695625 0.0323 BFGS: 78 16:08:40 -72.696062 0.0052 BFGS: 79 16:08:40 -72.696068 0.0031 BFGS: 80 16:08:40 -72.696072 0.0008 BFGS: 81 16:08:40 -72.696072 0.0007 BFGS: 82 16:08:40 -72.696072 0.0002 BFGS: 83 16:08:40 -72.696072 0.0000 BFGS: 84 16:08:40 -72.696072 0.0000 BFGS: 85 16:08:40 -72.696072 0.0000 BFGS: 86 16:08:40 -72.696072 0.0000 BFGS: 87 16:08:40 -72.696072 0.0000 Minimization converged after 87 steps. Maximum force component: 5.49206043799289e-09 eV/Angstrom Maximum stress component: 4.0002852445945195e-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] [7.24124272e-01 0.00000000e+00 5.00000000e-01] [2.75875728e-01 0.00000000e+00 5.00000000e-01] [2.24124272e-01 5.00000000e-01 5.00000000e-01] [7.75875728e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.52483321e-53 0.00000000e+00] [2.03060609e-53 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 7.62188185e-37] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 7.80321765e-01 5.00000000e-01] [1.40783900e-37 2.19678235e-01 5.00000000e-01] [5.00000000e-01 2.80321765e-01 5.00000000e-01] [5.00000000e-01 7.19678235e-01 5.00000000e-01]] cellpar = Cell([[8.226499245555313, 6.5461785988808256e-37, 0.0], [1.4321885092534264e-36, 5.477575954712137, 0.0], [0.0, 0.0, 4.134117217536567]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.49206044e-09 -4.37026826e-46 0.00000000e+00] [ 5.49206044e-09 4.37026826e-46 0.00000000e+00] [-5.49206044e-09 -4.37026826e-46 0.00000000e+00] [ 5.49206044e-09 4.37026826e-46 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.09796023e-31 1.85669925e-31 0.00000000e+00] [ 1.62239091e-30 1.29100609e-67 0.00000000e+00] [-3.24478182e-30 -2.58201219e-67 0.00000000e+00] [ 1.52099148e-31 -4.13537560e-31 0.00000000e+00] [-1.29639689e-45 -4.95822471e-09 0.00000000e+00] [ 1.29639689e-45 4.95822471e-09 0.00000000e+00] [-1.29639689e-45 -4.95822471e-09 0.00000000e+00] [ 1.29639689e-45 4.95822471e-09 0.00000000e+00]] stress = [-4.00028524e-10 -3.88686921e-10 -1.96573922e-10 0.00000000e+00 0.00000000e+00 -2.73537573e-34] energy per atom = -4.5435045251493325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0