element(s): ['Al', 'Fe', 'Si'] AFLOW prototype label: A3BC2_oP24_60_ad_c_d Parameter names: ['a', 'b/a', 'c/a', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0315', '1.001658', '1.5670231', '0.010014904', '0.14153874', '0.63497013', '0.86331593', '0.16399503', '0.67202465', '0.15378688'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.14153874 0.63497013 0.86331593] [0. 0.0100149 0.25 ] [0.16399503 0.67202465 0.15378688]] spacegroup = 60 cell = [[6.0315, 0, 0], [0, 6.0415, 0], [0, 0, 9.4515]] ========================================= Step Time Energy fmax BFGS: 0 09:16:10 -78.012678 2.556115 BFGS: 1 09:16:10 -78.570482 2.422871 BFGS: 2 09:16:10 -78.945992 2.487486 BFGS: 3 09:16:11 -79.308046 2.475081 BFGS: 4 09:16:11 -79.665076 2.433926 BFGS: 5 09:16:11 -80.016602 2.379576 BFGS: 6 09:16:11 -80.361969 2.318405 BFGS: 7 09:16:11 -80.700717 2.253069 BFGS: 8 09:16:11 -81.032288 2.184655 BFGS: 9 09:16:11 -81.355743 2.113616 BFGS: 10 09:16:11 -81.669617 2.040217 BFGS: 11 09:16:11 -81.971986 1.964670 BFGS: 12 09:16:11 -82.260843 1.887216 BFGS: 13 09:16:12 -82.535012 1.808371 BFGS: 14 09:16:12 -82.794309 1.729031 BFGS: 15 09:16:12 -83.039305 1.649915 BFGS: 16 09:16:12 -83.271083 1.571107 BFGS: 17 09:16:12 -83.491516 1.491387 BFGS: 18 09:16:13 -83.703715 1.409053 BFGS: 19 09:16:13 -83.910500 1.322606 BFGS: 20 09:16:13 -84.111402 1.231088 BFGS: 21 09:16:13 -84.300136 1.134648 BFGS: 22 09:16:13 -84.466662 1.034232 BFGS: 23 09:16:14 -84.604927 0.931421 BFGS: 24 09:16:14 -84.716406 0.829584 BFGS: 25 09:16:14 -84.805917 0.733775 BFGS: 26 09:16:14 -84.877230 0.649104 BFGS: 27 09:16:14 -84.930966 0.577497 BFGS: 28 09:16:14 -84.967287 0.519398 BFGS: 29 09:16:14 -84.992566 0.474403 BFGS: 30 09:16:14 -85.016516 0.443287 BFGS: 31 09:16:14 -85.043155 0.424003 BFGS: 32 09:16:15 -85.072232 0.411568 BFGS: 33 09:16:15 -85.101697 0.401966 BFGS: 34 09:16:15 -85.128933 0.393353 BFGS: 35 09:16:15 -85.152573 0.384259 BFGS: 36 09:16:15 -85.173218 0.374126 BFGS: 37 09:16:15 -85.192008 0.363026 BFGS: 38 09:16:15 -85.209661 0.351208 BFGS: 39 09:16:16 -85.226488 0.338964 BFGS: 40 09:16:16 -85.242593 0.326583 BFGS: 41 09:16:16 -85.257999 0.314341 BFGS: 42 09:16:16 -85.272731 0.302477 BFGS: 43 09:16:16 -85.286855 0.311265 BFGS: 44 09:16:16 -85.300494 0.339386 BFGS: 45 09:16:16 -85.313824 0.368662 BFGS: 46 09:16:17 -85.327025 0.398504 BFGS: 47 09:16:17 -85.340214 0.428007 BFGS: 48 09:16:17 -85.353305 0.456880 BFGS: 49 09:16:17 -85.366231 0.484807 BFGS: 50 09:16:17 -85.378943 0.511482 BFGS: 51 09:16:17 -85.391412 0.536627 BFGS: 52 09:16:17 -85.403641 0.560023 BFGS: 53 09:16:18 -85.415672 0.581533 BFGS: 54 09:16:18 -85.427603 0.601100 BFGS: 55 09:16:18 -85.439585 0.618746 BFGS: 56 09:16:18 -85.451809 0.634563 BFGS: 57 09:16:18 -85.464475 0.648711 BFGS: 58 09:16:19 -85.477759 0.661384 BFGS: 59 09:16:19 -85.491781 0.672792 BFGS: 60 09:16:19 -85.506584 0.683125 BFGS: 61 09:16:19 -85.522137 0.692543 BFGS: 62 09:16:19 -85.538342 0.701166 BFGS: 63 09:16:20 -85.555060 0.709079 BFGS: 64 09:16:20 -85.572128 0.716340 BFGS: 65 09:16:20 -85.589387 0.722996 BFGS: 66 09:16:20 -85.606697 0.729084 BFGS: 67 09:16:20 -85.623947 0.734633 BFGS: 68 09:16:20 -85.641057 0.739667 BFGS: 69 09:16:20 -85.657970 0.744206 BFGS: 70 09:16:20 -85.674653 0.748265 BFGS: 71 09:16:20 -85.691083 0.751854 BFGS: 72 09:16:20 -85.707247 0.754968 BFGS: 73 09:16:21 -85.723138 0.757583 BFGS: 74 09:16:21 -85.738749 0.759647 BFGS: 75 09:16:21 -85.754072 0.761067 BFGS: 76 09:16:21 -85.769095 0.761689 BFGS: 77 09:16:21 -85.783803 0.761276 BFGS: 78 09:16:21 -85.798172 0.759456 BFGS: 79 09:16:21 -85.812168 0.755659 BFGS: 80 09:16:21 -85.825158 0.749300 BFGS: 81 09:16:21 -85.836501 0.740093 BFGS: 82 09:16:21 -85.846440 0.727505 BFGS: 83 09:16:22 -85.855191 0.710999 BFGS: 84 09:16:22 -85.862941 0.689988 BFGS: 85 09:16:22 -85.869874 0.663626 BFGS: 86 09:16:22 -85.876262 0.630093 BFGS: 87 09:16:22 -85.881599 0.601538 BFGS: 88 09:16:23 -85.887734 0.584646 BFGS: 89 09:16:23 -85.894370 0.584002 BFGS: 90 09:16:23 -85.901308 0.595927 BFGS: 91 09:16:23 -85.907661 0.612035 BFGS: 92 09:16:23 -85.916386 0.627363 BFGS: 93 09:16:23 -85.925954 0.636642 BFGS: 94 09:16:23 -85.934974 0.641653 BFGS: 95 09:16:23 -85.943588 0.644338 BFGS: 96 09:16:23 -85.951771 0.645438 BFGS: 97 09:16:23 -85.959512 0.645253 BFGS: 98 09:16:23 -85.966785 0.644131 BFGS: 99 09:16:23 -85.973594 0.652973 BFGS: 100 09:16:24 -85.979982 0.661143 BFGS: 101 09:16:24 -85.986041 0.668367 BFGS: 102 09:16:24 -85.991909 0.674094 BFGS: 103 09:16:24 -85.997769 0.677465 BFGS: 104 09:16:24 -86.003820 0.677227 BFGS: 105 09:16:24 -86.010249 0.671469 BFGS: 106 09:16:24 -86.016785 0.658146 BFGS: 107 09:16:24 -86.022159 0.636179 BFGS: 108 09:16:24 -86.025008 0.615844 BFGS: 109 09:16:24 -86.026428 0.606131 BFGS: 110 09:16:25 -86.027614 0.603387 BFGS: 111 09:16:25 -86.028660 0.605757 BFGS: 112 09:16:25 -86.029969 0.611929 BFGS: 113 09:16:25 -86.032615 0.625391 BFGS: 114 09:16:25 -86.037252 0.645466 BFGS: 115 09:16:25 -86.042765 0.658640 BFGS: 116 09:16:25 -86.048794 0.662496 BFGS: 117 09:16:25 -86.051839 0.656408 BFGS: 118 09:16:25 -86.053884 0.646475 BFGS: 119 09:16:25 -86.055184 0.633843 BFGS: 120 09:16:26 -86.055755 0.619284 BFGS: 121 09:16:26 -86.055884 0.615898 BFGS: 122 09:16:26 -86.056306 0.603481 BFGS: 123 09:16:26 -86.056583 0.597979 BFGS: 124 09:16:26 -86.057088 0.592283 BFGS: 125 09:16:26 -86.057397 0.593634 BFGS: 126 09:16:26 -86.057628 0.598244 BFGS: 127 09:16:26 -86.057872 0.602877 BFGS: 128 09:16:26 -86.058434 0.609368 BFGS: 129 09:16:27 -86.059718 0.616685 BFGS: 130 09:16:27 -86.062703 0.622079 BFGS: 131 09:16:27 -86.069055 0.617723 BFGS: 132 09:16:27 -86.081614 0.592410 BFGS: 133 09:16:27 -86.104342 0.545301 BFGS: 134 09:16:27 -86.123851 0.520614 BFGS: 135 09:16:27 -86.143103 0.507194 BFGS: 136 09:16:27 -86.174476 0.494393 BFGS: 137 09:16:27 -86.197249 0.480799 BFGS: 138 09:16:28 -86.232109 0.461361 BFGS: 139 09:16:28 -86.361342 0.458505 BFGS: 140 09:16:28 -86.523527 0.562026 BFGS: 141 09:16:28 -86.820791 0.992827 BFGS: 142 09:16:28 -87.029902 0.930120 BFGS: 143 09:16:28 -87.094336 0.728629 BFGS: 144 09:16:28 -87.123225 0.688923 BFGS: 145 09:16:28 -87.160913 0.693086 BFGS: 146 09:16:28 -87.195176 0.668663 BFGS: 147 09:16:29 -87.234271 0.664835 BFGS: 148 09:16:29 -87.273070 0.648076 BFGS: 149 09:16:29 -87.314547 0.641814 BFGS: 150 09:16:29 -87.356150 0.623896 BFGS: 151 09:16:29 -87.396283 0.615850 BFGS: 152 09:16:29 -87.434663 0.596418 BFGS: 153 09:16:29 -87.470831 0.586973 BFGS: 154 09:16:29 -87.506050 0.565187 BFGS: 155 09:16:29 -87.539857 0.554595 BFGS: 156 09:16:29 -87.573200 0.529200 BFGS: 157 09:16:30 -87.605632 0.518575 BFGS: 158 09:16:30 -87.637839 0.488118 BFGS: 159 09:16:30 -87.669459 0.480481 BFGS: 160 09:16:30 -87.700809 0.449683 BFGS: 161 09:16:30 -87.731818 0.444942 BFGS: 162 09:16:30 -87.762168 0.392182 BFGS: 163 09:16:30 -87.793200 0.401856 BFGS: 164 09:16:30 -87.826015 0.382655 BFGS: 165 09:16:30 -87.861997 0.365107 BFGS: 166 09:16:31 -87.899261 0.354813 BFGS: 167 09:16:31 -87.936716 0.353721 BFGS: 168 09:16:31 -87.973948 0.356961 BFGS: 169 09:16:31 -88.011208 0.357549 BFGS: 170 09:16:31 -88.049667 0.350641 BFGS: 171 09:16:31 -88.090959 0.341478 BFGS: 172 09:16:31 -88.125810 0.323662 BFGS: 173 09:16:31 -88.142932 0.472982 BFGS: 174 09:16:32 -88.157435 0.459152 BFGS: 175 09:16:32 -88.173873 0.474833 BFGS: 176 09:16:32 -88.188748 0.435817 BFGS: 177 09:16:32 -88.205098 0.455142 BFGS: 178 09:16:32 -88.219665 0.436676 BFGS: 179 09:16:32 -88.234378 0.442471 BFGS: 180 09:16:32 -88.247924 0.424593 BFGS: 181 09:16:32 -88.261157 0.416986 BFGS: 182 09:16:32 -88.273431 0.389565 BFGS: 183 09:16:32 -88.285697 0.362581 BFGS: 184 09:16:32 -88.297614 0.307041 BFGS: 185 09:16:32 -88.307253 0.255937 BFGS: 186 09:16:32 -88.314177 0.176894 BFGS: 187 09:16:33 -88.318083 0.111272 BFGS: 188 09:16:33 -88.319585 0.069276 BFGS: 189 09:16:33 -88.322096 0.109286 BFGS: 190 09:16:33 -88.323342 0.087491 BFGS: 191 09:16:33 -88.324317 0.089992 BFGS: 192 09:16:33 -88.325235 0.094922 BFGS: 193 09:16:33 -88.326627 0.089920 BFGS: 194 09:16:33 -88.328356 0.068189 BFGS: 195 09:16:33 -88.329558 0.035853 BFGS: 196 09:16:33 -88.330088 0.022491 BFGS: 197 09:16:33 -88.330231 0.022308 BFGS: 198 09:16:33 -88.330278 0.022032 BFGS: 199 09:16:33 -88.330305 0.020266 BFGS: 200 09:16:34 -88.330320 0.019018 BFGS: 201 09:16:34 -88.330341 0.015413 BFGS: 202 09:16:34 -88.330344 0.015919 BFGS: 203 09:16:34 -88.330360 0.018104 BFGS: 204 09:16:34 -88.330388 0.019714 BFGS: 205 09:16:34 -88.330459 0.021065 BFGS: 206 09:16:34 -88.330582 0.019642 BFGS: 207 09:16:34 -88.330732 0.012945 BFGS: 208 09:16:34 -88.330815 0.004363 BFGS: 209 09:16:34 -88.330831 0.000709 BFGS: 210 09:16:34 -88.330832 0.000167 BFGS: 211 09:16:34 -88.330832 0.000038 BFGS: 212 09:16:35 -88.330832 0.000011 BFGS: 213 09:16:35 -88.330832 0.000001 BFGS: 214 09:16:35 -88.330832 0.000000 BFGS: 215 09:16:35 -88.330832 0.000000 BFGS: 216 09:16:35 -88.330832 0.000000 Minimization converged after 216 steps. Maximum force component: 2.120179419182189e-09 eV/Angstrom Maximum stress component: 1.2398243207828758e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.92662611e-01 6.49716808e-01 8.41612790e-01] [3.07337389e-01 8.50283192e-01 3.41612790e-01] [8.07337389e-01 6.49716808e-01 6.58387210e-01] [6.92662611e-01 8.50283192e-01 1.58387210e-01] [8.07337389e-01 3.50283192e-01 1.58387210e-01] [6.92662611e-01 1.49716808e-01 6.58387210e-01] [1.92662611e-01 3.50283192e-01 3.41612790e-01] [3.07337389e-01 1.49716808e-01 8.41612790e-01] [0.00000000e+00 9.94845765e-01 2.50000000e-01] [5.00000000e-01 5.05154235e-01 7.50000000e-01] [7.51123397e-33 5.15423494e-03 7.50000000e-01] [5.00000000e-01 4.94845765e-01 2.50000000e-01] [1.44882771e-01 5.43713844e-01 1.16733117e-01] [3.55117229e-01 9.56286156e-01 6.16733117e-01] [8.55117229e-01 5.43713844e-01 3.83266883e-01] [6.44882771e-01 9.56286156e-01 8.83266883e-01] [8.55117229e-01 4.56286156e-01 8.83266883e-01] [6.44882771e-01 4.37138442e-02 3.83266883e-01] [1.44882771e-01 4.56286156e-01 6.16733117e-01] [3.55117229e-01 4.37138442e-02 1.16733117e-01]] cellpar = Cell([[7.20650453731865, -5.854390103913487e-36, 0.0], [2.4980848873552302e-39, 5.553029835311234, 0.0], [0.0, 0.0, 9.49407386630463]]) forces = [[ 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] [ 4.70274862e-10 1.13338296e-09 -2.12017942e-09] [-4.70274862e-10 -1.13338296e-09 -2.12017942e-09] [-4.70274862e-10 1.13338296e-09 2.12017942e-09] [ 4.70274862e-10 -1.13338296e-09 2.12017942e-09] [-4.70274862e-10 -1.13338296e-09 2.12017942e-09] [ 4.70274862e-10 1.13338296e-09 2.12017942e-09] [ 4.70274862e-10 -1.13338296e-09 -2.12017942e-09] [-4.70274862e-10 1.13338296e-09 -2.12017942e-09] [ 4.05362696e-49 9.01086731e-10 2.34046991e-31] [-4.05362696e-49 -9.01086731e-10 4.68093982e-31] [-4.05362696e-49 -9.01086731e-10 -1.75535243e-31] [ 4.05362696e-49 9.01086731e-10 1.17023495e-31] [-4.79533489e-10 1.62483271e-09 5.41822410e-10] [ 4.79533489e-10 -1.62483271e-09 5.41822410e-10] [ 4.79533489e-10 1.62483271e-09 -5.41822410e-10] [-4.79533489e-10 -1.62483271e-09 -5.41822410e-10] [ 4.79533489e-10 -1.62483271e-09 -5.41822410e-10] [-4.79533489e-10 1.62483271e-09 -5.41822410e-10] [-4.79533489e-10 -1.62483271e-09 5.41822410e-10] [ 4.79533489e-10 1.62483271e-09 5.41822410e-10]] stress = [-1.23982432e-10 6.38679472e-11 1.05658270e-10 0.00000000e+00 0.00000000e+00 1.23204276e-33] energy per atom = -3.680451342601511 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0