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_KimKimJung_2017_NiAlTi__MO_478967255435_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 16:08:25 -71.856804 0.6528 BFGS: 1 16:08:25 -71.894839 0.6132 BFGS: 2 16:08:25 -72.054508 0.4448 BFGS: 3 16:08:25 -72.141583 0.3641 BFGS: 4 16:08:25 -72.165217 0.2917 BFGS: 5 16:08:25 -72.168268 0.2760 BFGS: 6 16:08:25 -72.181529 0.1955 BFGS: 7 16:08:25 -72.187804 0.1737 BFGS: 8 16:08:25 -72.192968 0.1436 BFGS: 9 16:08:25 -72.196234 0.1080 BFGS: 10 16:08:25 -72.198609 0.0953 BFGS: 11 16:08:25 -72.199523 0.1017 BFGS: 12 16:08:25 -72.199940 0.1028 BFGS: 13 16:08:25 -72.200530 0.1031 BFGS: 14 16:08:25 -72.201985 0.1033 BFGS: 15 16:08:25 -72.205291 0.1210 BFGS: 16 16:08:25 -72.209570 0.1456 BFGS: 17 16:08:25 -72.214087 0.1511 BFGS: 18 16:08:25 -72.218683 0.1438 BFGS: 19 16:08:25 -72.223082 0.1269 BFGS: 20 16:08:25 -72.227008 0.1112 BFGS: 21 16:08:25 -72.230262 0.1413 BFGS: 22 16:08:25 -72.232790 0.1711 BFGS: 23 16:08:25 -72.234737 0.1999 BFGS: 24 16:08:25 -72.236471 0.2268 BFGS: 25 16:08:25 -72.238418 0.2513 BFGS: 26 16:08:25 -72.240780 0.2737 BFGS: 27 16:08:25 -72.243560 0.2946 BFGS: 28 16:08:25 -72.246706 0.3142 BFGS: 29 16:08:25 -72.250187 0.3325 BFGS: 30 16:08:25 -72.254000 0.3496 BFGS: 31 16:08:25 -72.258163 0.3654 BFGS: 32 16:08:25 -72.262695 0.3801 BFGS: 33 16:08:25 -72.267612 0.3939 BFGS: 34 16:08:25 -72.272917 0.4073 BFGS: 35 16:08:25 -72.278597 0.4207 BFGS: 36 16:08:25 -72.284612 0.4343 BFGS: 37 16:08:25 -72.290782 0.4486 BFGS: 38 16:08:25 -72.297461 0.4627 BFGS: 39 16:08:25 -72.304816 0.4763 BFGS: 40 16:08:25 -72.312726 0.4889 BFGS: 41 16:08:25 -72.320532 0.5004 BFGS: 42 16:08:25 -72.328280 0.5093 BFGS: 43 16:08:25 -72.335838 0.5146 BFGS: 44 16:08:25 -72.342956 0.5162 BFGS: 45 16:08:25 -72.349244 0.5142 BFGS: 46 16:08:25 -72.354141 0.5099 BFGS: 47 16:08:25 -72.356902 0.5797 BFGS: 48 16:08:25 -72.357337 0.6093 BFGS: 49 16:08:25 -72.357505 0.6202 BFGS: 50 16:08:25 -72.357714 0.6395 BFGS: 51 16:08:25 -72.357839 0.6452 BFGS: 52 16:08:25 -72.358518 0.6627 BFGS: 53 16:08:25 -72.359846 0.6800 BFGS: 54 16:08:25 -72.363587 0.7032 BFGS: 55 16:08:25 -72.371774 0.7207 BFGS: 56 16:08:25 -72.386173 0.7203 BFGS: 57 16:08:25 -72.404672 0.7018 BFGS: 58 16:08:25 -72.423768 0.6760 BFGS: 59 16:08:25 -72.442847 0.6489 BFGS: 60 16:08:25 -72.461553 0.6231 BFGS: 61 16:08:25 -72.479865 0.5987 BFGS: 62 16:08:25 -72.498065 0.5741 BFGS: 63 16:08:25 -72.516579 0.5464 BFGS: 64 16:08:25 -72.535675 0.5135 BFGS: 65 16:08:25 -72.555223 0.4753 BFGS: 66 16:08:25 -72.574609 0.4337 BFGS: 67 16:08:25 -72.592511 0.3929 BFGS: 68 16:08:25 -72.608807 0.3546 BFGS: 69 16:08:25 -72.623645 0.3188 BFGS: 70 16:08:25 -72.637222 0.2850 BFGS: 71 16:08:25 -72.649677 0.2523 BFGS: 72 16:08:25 -72.661052 0.2199 BFGS: 73 16:08:25 -72.671292 0.1869 BFGS: 74 16:08:25 -72.680263 0.1520 BFGS: 75 16:08:25 -72.687684 0.1142 BFGS: 76 16:08:25 -72.692978 0.0735 BFGS: 77 16:08:25 -72.695733 0.0291 BFGS: 78 16:08:25 -72.696063 0.0051 BFGS: 79 16:08:25 -72.696069 0.0029 BFGS: 80 16:08:25 -72.696072 0.0009 BFGS: 81 16:08:25 -72.696072 0.0006 BFGS: 82 16:08:25 -72.696072 0.0002 BFGS: 83 16:08:25 -72.696072 0.0000 BFGS: 84 16:08:25 -72.696072 0.0000 BFGS: 85 16:08:25 -72.696072 0.0000 BFGS: 86 16:08:25 -72.696072 0.0000 BFGS: 87 16:08:25 -72.696072 0.0000 Minimization converged after 87 steps. Maximum force component: 7.58464324332464e-09 eV/Angstrom Maximum stress component: 4.20244850256908e-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 1.04832282e-53 0.00000000e+00] [1.01530304e-53 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 4.04541795e-37] [7.50000000e-01 2.50000000e-01 1.86701575e-36] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 7.80321767e-01 5.00000000e-01] [6.72235832e-37 2.19678233e-01 5.00000000e-01] [5.00000000e-01 2.80321767e-01 5.00000000e-01] [5.00000000e-01 7.19678233e-01 5.00000000e-01]] cellpar = Cell([[8.226499292632866, -4.890090440020862e-38, 0.0], [8.31933894797373e-37, 5.47757599592165, 0.0], [0.0, 0.0, 4.134117195256946]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.58464324e-09 4.50855098e-47 0.00000000e+00] [ 7.58464324e-09 -2.70065347e-31 0.00000000e+00] [-7.58464324e-09 1.35032674e-31 0.00000000e+00] [ 7.58464324e-09 -1.35032674e-31 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.01399432e-31 1.08026139e-30 0.00000000e+00] [ 1.01399432e-31 2.29555545e-30 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.77449007e-31 -2.02549011e-30 0.00000000e+00] [-2.53498581e-32 -6.55992092e-09 0.00000000e+00] [ 9.96320374e-46 6.55992092e-09 0.00000000e+00] [-9.96320374e-46 -6.55992092e-09 0.00000000e+00] [ 9.96320374e-46 6.55992092e-09 0.00000000e+00]] stress = [-4.20244850e-10 -4.07001661e-10 -2.98331826e-10 0.00000000e+00 0.00000000e+00 5.47075138e-34] energy per atom = -4.543504525266603 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0