element(s): ['Al', 'Ni', 'Ti'] AFLOW prototype label: A16B7C6_cF116_225_2f_ad_e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.8418', '0.68218994', '0.88117634', '0.66401866'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ti'] representative atom coordinates = [[0.88117634 0.88117634 0.88117634] [0.66401866 0.66401866 0.66401866] [0. 0. 0. ] [0. 0.25 0.25 ] [0.68218994 0. 0. ]] spacegroup = 225 cell = [[11.8418, 0, 0], [0, 11.8418, 0], [0, 0, 11.8418]] ========================================= Step Time Energy fmax BFGS: 0 14:51:13 -453.107305 0.909408 BFGS: 1 14:51:13 -453.162266 0.905027 BFGS: 2 14:51:13 -453.346571 0.888850 BFGS: 3 14:51:14 -453.499932 0.873485 BFGS: 4 14:51:14 -453.630615 0.858732 BFGS: 5 14:51:14 -453.745136 0.844433 BFGS: 6 14:51:14 -453.848448 0.830459 BFGS: 7 14:51:14 -453.944183 0.816724 BFGS: 8 14:51:14 -454.034919 0.803070 BFGS: 9 14:51:14 -454.122438 0.789483 BFGS: 10 14:51:14 -454.207952 0.775936 BFGS: 11 14:51:15 -454.292267 0.762412 BFGS: 12 14:51:15 -454.375911 0.748900 BFGS: 13 14:51:15 -454.459215 0.735395 BFGS: 14 14:51:15 -454.542380 0.721890 BFGS: 15 14:51:15 -454.625516 0.708383 BFGS: 16 14:51:15 -454.708674 0.694872 BFGS: 17 14:51:15 -454.791861 0.681355 BFGS: 18 14:51:16 -454.875056 0.667833 BFGS: 19 14:51:16 -454.958217 0.654305 BFGS: 20 14:51:16 -455.041289 0.640772 BFGS: 21 14:51:16 -455.124208 0.627235 BFGS: 22 14:51:16 -455.206902 0.613695 BFGS: 23 14:51:16 -455.289299 0.600152 BFGS: 24 14:51:16 -455.371319 0.586608 BFGS: 25 14:51:16 -455.452884 0.573065 BFGS: 26 14:51:16 -455.533916 0.559523 BFGS: 27 14:51:16 -455.614335 0.545985 BFGS: 28 14:51:17 -455.694064 0.532453 BFGS: 29 14:51:17 -455.773028 0.518927 BFGS: 30 14:51:17 -455.851150 0.505410 BFGS: 31 14:51:17 -455.928359 0.491904 BFGS: 32 14:51:17 -456.004585 0.478411 BFGS: 33 14:51:17 -456.079758 0.464932 BFGS: 34 14:51:17 -456.153813 0.451470 BFGS: 35 14:51:17 -456.226687 0.438026 BFGS: 36 14:51:17 -456.298319 0.424602 BFGS: 37 14:51:18 -456.368650 0.411202 BFGS: 38 14:51:18 -456.437625 0.397826 BFGS: 39 14:51:18 -456.505189 0.384477 BFGS: 40 14:51:18 -456.571292 0.371156 BFGS: 41 14:51:18 -456.635884 0.357867 BFGS: 42 14:51:18 -456.698919 0.344611 BFGS: 43 14:51:18 -456.760353 0.331391 BFGS: 44 14:51:18 -456.820141 0.318208 BFGS: 45 14:51:18 -456.878245 0.305065 BFGS: 46 14:51:18 -456.934625 0.291965 BFGS: 47 14:51:19 -456.989243 0.278909 BFGS: 48 14:51:19 -457.042064 0.265900 BFGS: 49 14:51:19 -457.093054 0.252940 BFGS: 50 14:51:19 -457.142181 0.240033 BFGS: 51 14:51:19 -457.189412 0.227180 BFGS: 52 14:51:19 -457.234717 0.214386 BFGS: 53 14:51:19 -457.278067 0.201586 BFGS: 54 14:51:19 -457.319437 0.189114 BFGS: 55 14:51:19 -457.358936 0.178399 BFGS: 56 14:51:20 -457.396861 0.168916 BFGS: 57 14:51:20 -457.433190 0.159427 BFGS: 58 14:51:20 -457.467912 0.151761 BFGS: 59 14:51:20 -457.501017 0.147656 BFGS: 60 14:51:20 -457.532492 0.143359 BFGS: 61 14:51:20 -457.562325 0.138865 BFGS: 62 14:51:20 -457.590500 0.134162 BFGS: 63 14:51:20 -457.617003 0.129244 BFGS: 64 14:51:20 -457.641817 0.124101 BFGS: 65 14:51:20 -457.664927 0.118718 BFGS: 66 14:51:21 -457.686314 0.113082 BFGS: 67 14:51:21 -457.705960 0.107173 BFGS: 68 14:51:21 -457.723843 0.100967 BFGS: 69 14:51:21 -457.739944 0.094432 BFGS: 70 14:51:21 -457.754236 0.087529 BFGS: 71 14:51:21 -457.766695 0.080201 BFGS: 72 14:51:21 -457.777290 0.072371 BFGS: 73 14:51:21 -457.785987 0.063922 BFGS: 74 14:51:21 -457.792747 0.054660 BFGS: 75 14:51:22 -457.797532 0.044216 BFGS: 76 14:51:22 -457.800313 0.031571 BFGS: 77 14:51:22 -457.801269 0.024469 BFGS: 78 14:51:22 -457.802779 0.014368 BFGS: 79 14:51:22 -457.804740 0.012345 BFGS: 80 14:51:22 -457.805894 0.008032 BFGS: 81 14:51:22 -457.806180 0.004878 BFGS: 82 14:51:22 -457.806211 0.003960 BFGS: 83 14:51:22 -457.806230 0.003206 BFGS: 84 14:51:22 -457.806262 0.001582 BFGS: 85 14:51:23 -457.806281 0.001005 BFGS: 86 14:51:23 -457.806287 0.000311 BFGS: 87 14:51:23 -457.806287 0.000131 BFGS: 88 14:51:23 -457.806287 0.000093 BFGS: 89 14:51:23 -457.806287 0.000067 BFGS: 90 14:51:23 -457.806287 0.000029 BFGS: 91 14:51:23 -457.806287 0.000009 BFGS: 92 14:51:23 -457.806287 0.000002 BFGS: 93 14:51:23 -457.806287 0.000000 BFGS: 94 14:51:24 -457.806287 0.000000 Minimization converged after 94 steps. Maximum force component: 3.9857217022454735e-09 eV/Angstrom Maximum stress component: 4.350124637161974e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.8819413 0.8819413 0.8819413 ] [0.1180587 0.1180587 0.8819413 ] [0.1180587 0.8819413 0.1180587 ] [0.8819413 0.1180587 0.1180587 ] [0.8819413 0.8819413 0.1180587 ] [0.1180587 0.1180587 0.1180587 ] [0.8819413 0.1180587 0.8819413 ] [0.1180587 0.8819413 0.8819413 ] [0.8819413 0.3819413 0.3819413 ] [0.1180587 0.6180587 0.3819413 ] [0.1180587 0.3819413 0.6180587 ] [0.8819413 0.6180587 0.6180587 ] [0.8819413 0.3819413 0.6180587 ] [0.1180587 0.6180587 0.6180587 ] [0.8819413 0.6180587 0.3819413 ] [0.1180587 0.3819413 0.3819413 ] [0.3819413 0.8819413 0.3819413 ] [0.6180587 0.1180587 0.3819413 ] [0.6180587 0.8819413 0.6180587 ] [0.3819413 0.1180587 0.6180587 ] [0.3819413 0.8819413 0.6180587 ] [0.6180587 0.1180587 0.6180587 ] [0.3819413 0.1180587 0.3819413 ] [0.6180587 0.8819413 0.3819413 ] [0.3819413 0.3819413 0.8819413 ] [0.6180587 0.6180587 0.8819413 ] [0.6180587 0.3819413 0.1180587 ] [0.3819413 0.6180587 0.1180587 ] [0.3819413 0.3819413 0.1180587 ] [0.6180587 0.6180587 0.1180587 ] [0.3819413 0.6180587 0.8819413 ] [0.6180587 0.3819413 0.8819413 ] [0.66435326 0.66435326 0.66435326] [0.33564674 0.33564674 0.66435326] [0.33564674 0.66435326 0.33564674] [0.66435326 0.33564674 0.33564674] [0.66435326 0.66435326 0.33564674] [0.33564674 0.33564674 0.33564674] [0.66435326 0.33564674 0.66435326] [0.33564674 0.66435326 0.66435326] [0.66435326 0.16435326 0.16435326] [0.33564674 0.83564674 0.16435326] [0.33564674 0.16435326 0.83564674] [0.66435326 0.83564674 0.83564674] [0.66435326 0.16435326 0.83564674] [0.33564674 0.83564674 0.83564674] [0.66435326 0.83564674 0.16435326] [0.33564674 0.16435326 0.16435326] [0.16435326 0.66435326 0.16435326] [0.83564674 0.33564674 0.16435326] [0.83564674 0.66435326 0.83564674] [0.16435326 0.33564674 0.83564674] [0.16435326 0.66435326 0.83564674] [0.83564674 0.33564674 0.83564674] [0.16435326 0.33564674 0.16435326] [0.83564674 0.66435326 0.16435326] [0.16435326 0.16435326 0.66435326] [0.83564674 0.83564674 0.66435326] [0.83564674 0.16435326 0.33564674] [0.16435326 0.83564674 0.33564674] [0.16435326 0.16435326 0.33564674] [0.83564674 0.83564674 0.33564674] [0.16435326 0.83564674 0.66435326] [0.83564674 0.16435326 0.66435326] [1. 1. 1. ] [1. 0.5 0.5 ] [0.5 1. 0.5 ] [0.5 0.5 1. ] [1. 0.25 0.25 ] [1. 0.75 0.25 ] [1. 0.25 0.75 ] [1. 0.75 0.75 ] [0.25 1. 0.25 ] [0.25 1. 0.75 ] [0.75 1. 0.25 ] [0.75 1. 0.75 ] [0.25 0.25 1. ] [0.75 0.25 1. ] [0.25 0.75 1. ] [0.75 0.75 1. ] [0.25 0.5 0.75 ] [0.25 0.5 0.25 ] [0.75 0.5 0.75 ] [0.75 0.5 0.25 ] [0.25 0.75 0.5 ] [0.75 0.75 0.5 ] [0.25 0.25 0.5 ] [0.75 0.25 0.5 ] [0.5 0.25 0.75 ] [0.5 0.75 0.75 ] [0.5 0.25 0.25 ] [0.5 0.75 0.25 ] [0.68262825 1. 1. ] [0.31737175 1. 1. ] [1. 0.68262825 1. ] [1. 0.31737175 1. ] [1. 1. 0.68262825] [1. 1. 0.31737175] [0.68262825 0.5 0.5 ] [0.31737175 0.5 0.5 ] [1. 0.18262825 0.5 ] [1. 0.81737175 0.5 ] [1. 0.5 0.18262825] [1. 0.5 0.81737175] [0.18262825 1. 0.5 ] [0.81737175 1. 0.5 ] [0.5 0.68262825 0.5 ] [0.5 0.31737175 0.5 ] [0.5 1. 0.18262825] [0.5 1. 0.81737175] [0.18262825 0.5 1. ] [0.81737175 0.5 1. ] [0.5 0.18262825 1. ] [0.5 0.81737175 1. ] [0.5 0.5 0.68262825] [0.5 0.5 0.31737175]] cellpar = Cell([[12.220717652144971, -2.2970608445850198e-32, -3.288523543093334e-32], [7.587826067808182e-32, 12.220717652144971, 1.2556534989747035e-17], [3.245213459562352e-32, 1.255653498974697e-17, 12.220717652144971]]) forces = [[ 3.95706670e-09 3.95706670e-09 3.95706670e-09] [-3.95706670e-09 -3.95706670e-09 3.95706670e-09] [-3.95706670e-09 3.95706670e-09 -3.95706670e-09] [ 3.95706670e-09 -3.95706670e-09 -3.95706670e-09] [ 3.95706670e-09 3.95706670e-09 -3.95706670e-09] [-3.95706670e-09 -3.95706670e-09 -3.95706670e-09] [ 3.95706670e-09 -3.95706670e-09 3.95706670e-09] [-3.95706670e-09 3.95706670e-09 3.95706670e-09] [ 3.95706670e-09 3.95706670e-09 3.95706670e-09] [-3.95706670e-09 -3.95706670e-09 3.95706670e-09] [-3.95706670e-09 3.95706670e-09 -3.95706670e-09] [ 3.95706670e-09 -3.95706670e-09 -3.95706670e-09] [ 3.95706670e-09 3.95706670e-09 -3.95706670e-09] [-3.95706670e-09 -3.95706670e-09 -3.95706670e-09] [ 3.95706670e-09 -3.95706670e-09 3.95706670e-09] [-3.95706670e-09 3.95706670e-09 3.95706670e-09] [ 3.95706670e-09 3.95706670e-09 3.95706670e-09] [-3.95706670e-09 -3.95706670e-09 3.95706670e-09] [-3.95706670e-09 3.95706670e-09 -3.95706670e-09] [ 3.95706670e-09 -3.95706670e-09 -3.95706670e-09] [ 3.95706670e-09 3.95706670e-09 -3.95706670e-09] [-3.95706670e-09 -3.95706670e-09 -3.95706670e-09] [ 3.95706670e-09 -3.95706670e-09 3.95706670e-09] [-3.95706670e-09 3.95706670e-09 3.95706670e-09] [ 3.95706670e-09 3.95706670e-09 3.95706670e-09] [-3.95706670e-09 -3.95706670e-09 3.95706670e-09] [-3.95706670e-09 3.95706670e-09 -3.95706670e-09] [ 3.95706670e-09 -3.95706670e-09 -3.95706670e-09] [ 3.95706670e-09 3.95706670e-09 -3.95706670e-09] [-3.95706670e-09 -3.95706670e-09 -3.95706670e-09] [ 3.95706670e-09 -3.95706670e-09 3.95706670e-09] [-3.95706670e-09 3.95706670e-09 3.95706670e-09] [-3.98572170e-09 -3.98572170e-09 -3.98572170e-09] [ 3.98572170e-09 3.98572170e-09 -3.98572170e-09] [ 3.98572170e-09 -3.98572170e-09 3.98572170e-09] [-3.98572170e-09 3.98572170e-09 3.98572170e-09] [-3.98572170e-09 -3.98572170e-09 3.98572170e-09] [ 3.98572170e-09 3.98572170e-09 3.98572170e-09] [-3.98572170e-09 3.98572170e-09 -3.98572170e-09] [ 3.98572170e-09 -3.98572170e-09 -3.98572170e-09] [-3.98572170e-09 -3.98572170e-09 -3.98572170e-09] [ 3.98572170e-09 3.98572170e-09 -3.98572170e-09] [ 3.98572170e-09 -3.98572170e-09 3.98572170e-09] [-3.98572170e-09 3.98572170e-09 3.98572170e-09] [-3.98572170e-09 -3.98572170e-09 3.98572170e-09] [ 3.98572170e-09 3.98572170e-09 3.98572170e-09] [-3.98572170e-09 3.98572170e-09 -3.98572170e-09] [ 3.98572170e-09 -3.98572170e-09 -3.98572170e-09] [-3.98572170e-09 -3.98572170e-09 -3.98572170e-09] [ 3.98572170e-09 3.98572170e-09 -3.98572170e-09] [ 3.98572170e-09 -3.98572170e-09 3.98572170e-09] [-3.98572170e-09 3.98572170e-09 3.98572170e-09] [-3.98572170e-09 -3.98572170e-09 3.98572170e-09] [ 3.98572170e-09 3.98572170e-09 3.98572170e-09] [-3.98572170e-09 3.98572170e-09 -3.98572170e-09] [ 3.98572170e-09 -3.98572170e-09 -3.98572170e-09] [-3.98572170e-09 -3.98572170e-09 -3.98572170e-09] [ 3.98572170e-09 3.98572170e-09 -3.98572170e-09] [ 3.98572170e-09 -3.98572170e-09 3.98572170e-09] [-3.98572170e-09 3.98572170e-09 3.98572170e-09] [-3.98572170e-09 -3.98572170e-09 3.98572170e-09] [ 3.98572170e-09 3.98572170e-09 3.98572170e-09] [-3.98572170e-09 3.98572170e-09 -3.98572170e-09] [ 3.98572170e-09 -3.98572170e-09 -3.98572170e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.02106583e-32 -5.02106583e-32 5.08382915e-31] [-5.02106583e-32 4.70724921e-31 4.39343260e-31] [-5.02106583e-32 -5.02106583e-31 -8.03370532e-31] [-5.02106583e-32 -1.94566301e-31 -1.06697649e-31] [ 2.93104718e-30 3.13816614e-33 -1.46866175e-30] [ 2.25791054e-30 3.13816614e-33 1.44355643e-30] [-2.30498303e-30 1.02774941e-31 -1.46238542e-30] [-2.77413887e-30 8.94377351e-32 1.10149632e-30] [-2.44776959e-31 -1.04500933e-30 3.68734522e-32] [ 7.12363714e-31 -9.36742594e-31 -1.37294769e-33] [-8.94377351e-31 1.48121442e-30 1.01843298e-31] [ 5.17797413e-32 8.88101018e-31 8.86531935e-32] [ 1.43100376e-30 1.00421317e-31 -3.36725227e-30] [ 1.29920078e-30 1.00421317e-31 3.36411410e-30] [-1.29292445e-30 -3.35337693e-48 -3.26369279e-30] [-1.38079310e-30 3.13411767e-48 3.05029749e-30] [ 2.63605956e-31 7.15501880e-31 1.00421317e-31] [-7.02949216e-31 1.51259608e-30 1.00421317e-31] [ 6.71567554e-31 -1.13601614e-30 -1.16723313e-48] [-4.07961599e-31 -8.66133855e-31 -8.89934648e-49] [-5.02106583e-32 -1.47493809e-31 -1.10149632e-30] [-5.02106583e-32 6.46462225e-31 -9.25759012e-31] [-5.02106583e-32 -7.59436206e-31 3.95408934e-31] [-6.27633228e-32 -4.70724921e-33 1.04893203e-30] [-2.21181386e-09 -3.53043691e-33 -2.07413168e-32] [ 2.21181386e-09 1.60831015e-32 7.84541535e-33] [-2.51053292e-32 -2.21181386e-09 -2.27259279e-27] [-2.51053291e-32 2.21181386e-09 2.27261817e-27] [-2.51053291e-32 -2.27261817e-27 -2.21181386e-09] [ 5.87347513e-42 2.27256953e-27 2.21181386e-09] [-2.21181386e-09 4.15742444e-42 5.95186156e-42] [ 2.21181386e-09 2.51053291e-32 -5.95186154e-42] [-1.37331206e-41 -2.21181386e-09 -2.27259306e-27] [ 1.37331206e-41 2.21181386e-09 2.27261817e-27] [-5.87347513e-42 -2.27259306e-27 -2.21181386e-09] [ 5.87347513e-42 2.27259306e-27 2.21181386e-09] [-2.21181386e-09 -7.84541531e-34 -2.51053291e-32] [ 2.21181386e-09 2.58898707e-32 2.51053291e-32] [-1.37331206e-41 -2.21181386e-09 -2.27259306e-27] [ 1.37331206e-41 2.21181386e-09 2.27261817e-27] [-6.27633229e-33 -2.27259306e-27 -2.21181386e-09] [-6.27633228e-33 2.27257423e-27 2.21181386e-09] [-2.21181386e-09 4.15742445e-42 1.13758523e-32] [ 2.21181386e-09 2.51053291e-32 -1.14739200e-32] [-3.13816614e-32 -2.21181386e-09 -2.27259503e-27] [ 1.25526646e-32 2.21181386e-09 2.27261366e-27] [-5.87347513e-42 -2.27261817e-27 -2.21181386e-09] [ 5.87347513e-42 2.27261817e-27 2.21181386e-09]] stress = [ 4.35012464e-11 4.35012464e-11 4.35012464e-11 -3.05005099e-29 -1.92576737e-34 -4.54474657e-52] energy per atom = -3.9466059235368376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0