element(s): ['Al', 'Co'] AFLOW prototype label: A9B2_mP22_14_a4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4146', '0.82412423', '0.91583286', '148.617', '0.35885633', '0.019535541', '0.71865394', '0.16230259', '0.30015505', '0.30322891', '0.1340445', '0.65929562', '0.24118451', '0.46586215', '0.12841632', '0.36267522', '0.34486289', '0.69610656', '0.69561547'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.64114367 0.01953554 0.64020239] [0.83769741 0.30015505 0.85907368] [0.8659555 0.65929562 0.89285999] [0.53413785 0.12841632 0.10318693] [0.65513711 0.69610656 0.64924742]] spacegroup = 14 cell = [[4.9375, 0, 0], [0, 7.7588, 0], [1.021410746173, 0, 8.5614866073365]] ========================================= Step Time Energy fmax BFGS: 0 17:10:25 -73.669351 1.6814 BFGS: 1 17:10:25 -73.871735 1.6113 BFGS: 2 17:10:25 -74.211584 1.4901 BFGS: 3 17:10:25 -74.481834 1.3860 BFGS: 4 17:10:25 -74.704464 1.2920 BFGS: 5 17:10:25 -74.892861 1.2041 BFGS: 6 17:10:25 -75.055209 1.1200 BFGS: 7 17:10:25 -75.196776 1.0381 BFGS: 8 17:10:25 -75.321012 0.9590 BFGS: 9 17:10:25 -75.430021 0.8825 BFGS: 10 17:10:25 -75.525628 0.8082 BFGS: 11 17:10:25 -75.609538 0.7360 BFGS: 12 17:10:25 -75.683347 0.6654 BFGS: 13 17:10:25 -75.748544 0.5964 BFGS: 14 17:10:25 -75.806534 0.5303 BFGS: 15 17:10:25 -75.858499 0.4678 BFGS: 16 17:10:25 -75.905186 0.4088 BFGS: 17 17:10:25 -75.947058 0.3532 BFGS: 18 17:10:25 -75.984439 0.3011 BFGS: 19 17:10:25 -76.017642 0.2789 BFGS: 20 17:10:25 -76.047098 0.2594 BFGS: 21 17:10:25 -76.073676 0.2416 BFGS: 22 17:10:25 -76.099207 0.2318 BFGS: 23 17:10:25 -76.126710 0.2219 BFGS: 24 17:10:25 -76.151471 0.2304 BFGS: 25 17:10:25 -76.171847 0.2057 BFGS: 26 17:10:25 -76.186215 0.2021 BFGS: 27 17:10:25 -76.198085 0.2106 BFGS: 28 17:10:25 -76.206629 0.2307 BFGS: 29 17:10:25 -76.215915 0.2618 BFGS: 30 17:10:25 -76.223936 0.2869 BFGS: 31 17:10:25 -76.232736 0.3063 BFGS: 32 17:10:25 -76.243294 0.3191 BFGS: 33 17:10:25 -76.256702 0.3221 BFGS: 34 17:10:25 -76.269746 0.3125 BFGS: 35 17:10:25 -76.281277 0.2958 BFGS: 36 17:10:25 -76.291969 0.2763 BFGS: 37 17:10:25 -76.302182 0.2562 BFGS: 38 17:10:25 -76.312273 0.2370 BFGS: 39 17:10:25 -76.322500 0.2191 BFGS: 40 17:10:25 -76.333050 0.2253 BFGS: 41 17:10:25 -76.344036 0.2339 BFGS: 42 17:10:25 -76.355459 0.2391 BFGS: 43 17:10:25 -76.367272 0.2413 BFGS: 44 17:10:25 -76.379389 0.2409 BFGS: 45 17:10:25 -76.391731 0.2383 BFGS: 46 17:10:25 -76.404205 0.2346 BFGS: 47 17:10:25 -76.416712 0.2408 BFGS: 48 17:10:26 -76.429178 0.2465 BFGS: 49 17:10:26 -76.441565 0.2515 BFGS: 50 17:10:26 -76.453809 0.2557 BFGS: 51 17:10:26 -76.465847 0.2595 BFGS: 52 17:10:26 -76.477625 0.2630 BFGS: 53 17:10:26 -76.489080 0.2664 BFGS: 54 17:10:26 -76.500320 0.2709 BFGS: 55 17:10:26 -76.511463 0.2779 BFGS: 56 17:10:26 -76.522569 0.2831 BFGS: 57 17:10:26 -76.532973 0.2861 BFGS: 58 17:10:26 -76.542716 0.2868 BFGS: 59 17:10:26 -76.551898 0.2853 BFGS: 60 17:10:26 -76.560655 0.2820 BFGS: 61 17:10:26 -76.569264 0.2770 BFGS: 62 17:10:26 -76.577925 0.2705 BFGS: 63 17:10:26 -76.586806 0.2629 BFGS: 64 17:10:26 -76.596107 0.2552 BFGS: 65 17:10:26 -76.606029 0.2497 BFGS: 66 17:10:26 -76.616746 0.2433 BFGS: 67 17:10:26 -76.628357 0.2360 BFGS: 68 17:10:26 -76.640848 0.2276 BFGS: 69 17:10:26 -76.654088 0.2181 BFGS: 70 17:10:26 -76.667786 0.2070 BFGS: 71 17:10:26 -76.681355 0.1939 BFGS: 72 17:10:26 -76.692973 0.1772 BFGS: 73 17:10:26 -76.699625 0.1657 BFGS: 74 17:10:26 -76.708129 0.1532 BFGS: 75 17:10:26 -76.715548 0.1382 BFGS: 76 17:10:26 -76.724815 0.1346 BFGS: 77 17:10:26 -76.737093 0.1684 BFGS: 78 17:10:26 -76.750499 0.1887 BFGS: 79 17:10:26 -76.761809 0.1919 BFGS: 80 17:10:26 -76.772690 0.1852 BFGS: 81 17:10:26 -76.783563 0.1729 BFGS: 82 17:10:26 -76.794179 0.1768 BFGS: 83 17:10:26 -76.804391 0.1736 BFGS: 84 17:10:26 -76.814461 0.1638 BFGS: 85 17:10:26 -76.824091 0.1489 BFGS: 86 17:10:26 -76.833206 0.1478 BFGS: 87 17:10:27 -76.841928 0.1571 BFGS: 88 17:10:27 -76.850547 0.1638 BFGS: 89 17:10:27 -76.859282 0.1626 BFGS: 90 17:10:27 -76.868548 0.1489 BFGS: 91 17:10:27 -76.878533 0.1354 BFGS: 92 17:10:27 -76.889856 0.1293 BFGS: 93 17:10:27 -76.897567 0.1090 BFGS: 94 17:10:27 -76.905509 0.0950 BFGS: 95 17:10:27 -76.909455 0.1084 BFGS: 96 17:10:27 -76.912267 0.1040 BFGS: 97 17:10:27 -76.915840 0.0997 BFGS: 98 17:10:27 -76.922355 0.0980 BFGS: 99 17:10:27 -76.926656 0.1047 BFGS: 100 17:10:27 -76.930285 0.1068 BFGS: 101 17:10:27 -76.933441 0.0930 BFGS: 102 17:10:27 -76.937127 0.0958 BFGS: 103 17:10:27 -76.941672 0.0955 BFGS: 104 17:10:27 -76.946052 0.1034 BFGS: 105 17:10:27 -76.949210 0.0965 BFGS: 106 17:10:27 -76.951132 0.0596 BFGS: 107 17:10:27 -76.952291 0.0482 BFGS: 108 17:10:27 -76.953068 0.0435 BFGS: 109 17:10:27 -76.953658 0.0499 BFGS: 110 17:10:27 -76.954232 0.0532 BFGS: 111 17:10:27 -76.954821 0.0518 BFGS: 112 17:10:27 -76.955428 0.0448 BFGS: 113 17:10:27 -76.955905 0.0356 BFGS: 114 17:10:27 -76.956213 0.0339 BFGS: 115 17:10:27 -76.956473 0.0338 BFGS: 116 17:10:27 -76.956833 0.0313 BFGS: 117 17:10:27 -76.957348 0.0259 BFGS: 118 17:10:27 -76.957930 0.0290 BFGS: 119 17:10:27 -76.958426 0.0292 BFGS: 120 17:10:27 -76.958839 0.0307 BFGS: 121 17:10:27 -76.959262 0.0301 BFGS: 122 17:10:27 -76.959663 0.0256 BFGS: 123 17:10:27 -76.959917 0.0193 BFGS: 124 17:10:27 -76.960035 0.0151 BFGS: 125 17:10:27 -76.960125 0.0140 BFGS: 126 17:10:27 -76.960274 0.0148 BFGS: 127 17:10:27 -76.960492 0.0163 BFGS: 128 17:10:27 -76.960699 0.0158 BFGS: 129 17:10:27 -76.960807 0.0127 BFGS: 130 17:10:27 -76.960856 0.0100 BFGS: 131 17:10:27 -76.960898 0.0088 BFGS: 132 17:10:27 -76.960947 0.0067 BFGS: 133 17:10:27 -76.960976 0.0034 BFGS: 134 17:10:27 -76.960984 0.0017 BFGS: 135 17:10:27 -76.960985 0.0009 BFGS: 136 17:10:27 -76.960985 0.0007 BFGS: 137 17:10:27 -76.960985 0.0004 BFGS: 138 17:10:27 -76.960985 0.0003 BFGS: 139 17:10:28 -76.960985 0.0003 BFGS: 140 17:10:28 -76.960985 0.0003 BFGS: 141 17:10:28 -76.960985 0.0002 BFGS: 142 17:10:28 -76.960985 0.0001 BFGS: 143 17:10:28 -76.960985 0.0001 BFGS: 144 17:10:28 -76.960985 0.0000 BFGS: 145 17:10:28 -76.960985 0.0000 BFGS: 146 17:10:28 -76.960985 0.0000 BFGS: 147 17:10:28 -76.960985 0.0000 BFGS: 148 17:10:28 -76.960985 0.0000 BFGS: 149 17:10:28 -76.960985 0.0000 Minimization converged after 149 steps. Maximum force component: 7.160951343793763e-09 eV/Angstrom Maximum stress component: 2.071813096684231e-10 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', 'Co', 'Co', 'Co', 'Co'] basis = [[0. 0. 0. ] [1. 0.5 0.5 ] [0.58076636 0.04424167 0.62523601] [0.41923364 0.54424167 0.87476399] [0.41923364 0.95575833 0.37476399] [0.58076636 0.45575833 0.12523601] [0.78267477 0.26046669 0.84409129] [0.21732523 0.76046669 0.65590871] [0.21732523 0.73953331 0.15590871] [0.78267477 0.23953331 0.34409129] [0.91013742 0.64426307 0.91715381] [0.08986258 0.14426307 0.58284619] [0.08986258 0.35573693 0.08284619] [0.91013742 0.85573693 0.41715381] [0.4807927 0.1009327 0.114757 ] [0.5192073 0.6009327 0.385243 ] [0.5192073 0.8990673 0.885243 ] [0.4807927 0.3990673 0.614757 ] [0.71144601 0.70914098 0.66541881] [0.28855399 0.20914098 0.83458119] [0.28855399 0.29085902 0.33458119] [0.71144601 0.79085902 0.16541881]] cellpar = Cell([[5.29240674220039, -3.321328185531634e-19, -0.02283516527547431], [-4.032867330284847e-19, 7.437619194507171, 7.50812213060316e-19], [1.042058109818291, 2.9847812430392955e-18, 9.414112450364536]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.72311336e-09 -3.44093021e-09 1.65670316e-09] [-4.72311336e-09 -3.44093021e-09 -1.65670316e-09] [-4.72311336e-09 3.44093021e-09 -1.65670316e-09] [ 4.72311336e-09 3.44093021e-09 1.65670316e-09] [-2.37631840e-09 -2.48876115e-11 -1.57603444e-09] [ 2.37631840e-09 -2.48876115e-11 1.57603444e-09] [ 2.37631840e-09 2.48876115e-11 1.57603444e-09] [-2.37631840e-09 2.48876115e-11 -1.57603444e-09] [ 1.09996016e-09 -1.56149605e-10 -7.98266294e-10] [-1.09996016e-09 -1.56149605e-10 7.98266294e-10] [-1.09996016e-09 1.56149605e-10 7.98266294e-10] [ 1.09996016e-09 1.56149605e-10 -7.98266294e-10] [ 7.04444632e-10 1.74285004e-09 7.16095134e-09] [-7.04444632e-10 1.74285004e-09 -7.16095134e-09] [-7.04444632e-10 -1.74285004e-09 -7.16095134e-09] [ 7.04444632e-10 -1.74285004e-09 7.16095134e-09] [-2.59858249e-09 3.92716055e-09 -1.85766368e-09] [ 2.59858249e-09 3.92716055e-09 1.85766368e-09] [ 2.59858249e-09 -3.92716055e-09 1.85766368e-09] [-2.59858249e-09 -3.92716055e-09 -1.85766368e-09]] stress = [ 5.83928392e-11 2.07181310e-10 2.36791868e-11 4.60099809e-26 9.33213722e-11 -1.77575088e-29] energy per atom = -3.4982266017725774 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0