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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 10:20:58 -78.012678 2.556114 BFGS: 1 10:20:59 -78.570482 2.422871 BFGS: 2 10:20:59 -78.945991 2.487486 BFGS: 3 10:20:59 -79.308046 2.475081 BFGS: 4 10:21:00 -79.665076 2.433926 BFGS: 5 10:21:00 -80.016602 2.379576 BFGS: 6 10:21:01 -80.361969 2.318405 BFGS: 7 10:21:01 -80.700717 2.253069 BFGS: 8 10:21:02 -81.032288 2.184654 BFGS: 9 10:21:02 -81.355743 2.113615 BFGS: 10 10:21:03 -81.669617 2.040217 BFGS: 11 10:21:03 -81.971986 1.964670 BFGS: 12 10:21:04 -82.260844 1.887216 BFGS: 13 10:21:04 -82.535012 1.808371 BFGS: 14 10:21:05 -82.794309 1.729030 BFGS: 15 10:21:05 -83.039305 1.649915 BFGS: 16 10:21:05 -83.271083 1.571106 BFGS: 17 10:21:06 -83.491516 1.491387 BFGS: 18 10:21:06 -83.703715 1.409053 BFGS: 19 10:21:07 -83.910500 1.322606 BFGS: 20 10:21:07 -84.111402 1.231088 BFGS: 21 10:21:08 -84.300136 1.134648 BFGS: 22 10:21:08 -84.466662 1.034232 BFGS: 23 10:21:09 -84.604927 0.931421 BFGS: 24 10:21:09 -84.716406 0.829584 BFGS: 25 10:21:09 -84.805917 0.733775 BFGS: 26 10:21:10 -84.877230 0.649103 BFGS: 27 10:21:10 -84.930966 0.577497 BFGS: 28 10:21:11 -84.967287 0.519398 BFGS: 29 10:21:12 -84.992566 0.474403 BFGS: 30 10:21:12 -85.016516 0.443287 BFGS: 31 10:21:13 -85.043155 0.424003 BFGS: 32 10:21:13 -85.072232 0.411568 BFGS: 33 10:21:14 -85.101697 0.401966 BFGS: 34 10:21:14 -85.128933 0.393353 BFGS: 35 10:21:15 -85.152573 0.384259 BFGS: 36 10:21:16 -85.173218 0.374126 BFGS: 37 10:21:16 -85.192008 0.363026 BFGS: 38 10:21:16 -85.209661 0.351208 BFGS: 39 10:21:16 -85.226488 0.338963 BFGS: 40 10:21:16 -85.242593 0.326583 BFGS: 41 10:21:17 -85.257999 0.314341 BFGS: 42 10:21:17 -85.272731 0.302477 BFGS: 43 10:21:18 -85.286855 0.311265 BFGS: 44 10:21:19 -85.300494 0.339386 BFGS: 45 10:21:19 -85.313824 0.368662 BFGS: 46 10:21:20 -85.327025 0.398504 BFGS: 47 10:21:20 -85.340214 0.428007 BFGS: 48 10:21:21 -85.353305 0.456880 BFGS: 49 10:21:21 -85.366231 0.484807 BFGS: 50 10:21:21 -85.378943 0.511482 BFGS: 51 10:21:22 -85.391412 0.536627 BFGS: 52 10:21:22 -85.403641 0.560023 BFGS: 53 10:21:23 -85.415672 0.581533 BFGS: 54 10:21:23 -85.427603 0.601101 BFGS: 55 10:21:23 -85.439585 0.618746 BFGS: 56 10:21:24 -85.451809 0.634563 BFGS: 57 10:21:24 -85.464475 0.648711 BFGS: 58 10:21:25 -85.477759 0.661385 BFGS: 59 10:21:25 -85.491781 0.672792 BFGS: 60 10:21:26 -85.506584 0.683125 BFGS: 61 10:21:26 -85.522137 0.692543 BFGS: 62 10:21:26 -85.538342 0.701166 BFGS: 63 10:21:27 -85.555060 0.709079 BFGS: 64 10:21:27 -85.572128 0.716340 BFGS: 65 10:21:28 -85.589387 0.722996 BFGS: 66 10:21:28 -85.606697 0.729084 BFGS: 67 10:21:28 -85.623947 0.734633 BFGS: 68 10:21:29 -85.641056 0.739667 BFGS: 69 10:21:30 -85.657970 0.744206 BFGS: 70 10:21:30 -85.674652 0.748265 BFGS: 71 10:21:31 -85.691082 0.751854 BFGS: 72 10:21:32 -85.707246 0.754968 BFGS: 73 10:21:33 -85.723137 0.757583 BFGS: 74 10:21:34 -85.738747 0.759647 BFGS: 75 10:21:35 -85.754070 0.761067 BFGS: 76 10:21:35 -85.769093 0.761689 BFGS: 77 10:21:36 -85.783801 0.761276 BFGS: 78 10:21:37 -85.798169 0.759456 BFGS: 79 10:21:37 -85.812165 0.755658 BFGS: 80 10:21:38 -85.825155 0.749300 BFGS: 81 10:21:39 -85.836498 0.740092 BFGS: 82 10:21:40 -85.846436 0.727503 BFGS: 83 10:21:40 -85.855187 0.710996 BFGS: 84 10:21:40 -85.862937 0.689984 BFGS: 85 10:21:41 -85.869869 0.663620 BFGS: 86 10:21:41 -85.876256 0.630085 BFGS: 87 10:21:42 -85.881593 0.601538 BFGS: 88 10:21:42 -85.887728 0.584647 BFGS: 89 10:21:42 -85.894363 0.584008 BFGS: 90 10:21:43 -85.901301 0.595939 BFGS: 91 10:21:43 -85.907653 0.612046 BFGS: 92 10:21:43 -85.916380 0.627379 BFGS: 93 10:21:44 -85.925945 0.636655 BFGS: 94 10:21:44 -85.934964 0.641664 BFGS: 95 10:21:44 -85.943577 0.644348 BFGS: 96 10:21:44 -85.951759 0.645446 BFGS: 97 10:21:45 -85.959498 0.645260 BFGS: 98 10:21:45 -85.966771 0.644145 BFGS: 99 10:21:46 -85.973579 0.652985 BFGS: 100 10:21:46 -85.979966 0.661153 BFGS: 101 10:21:46 -85.986024 0.668373 BFGS: 102 10:21:47 -85.991892 0.674096 BFGS: 103 10:21:47 -85.997751 0.677463 BFGS: 104 10:21:47 -86.003803 0.677217 BFGS: 105 10:21:48 -86.010232 0.671449 BFGS: 106 10:21:48 -86.016766 0.658115 BFGS: 107 10:21:48 -86.022138 0.636135 BFGS: 108 10:21:49 -86.024983 0.615824 BFGS: 109 10:21:49 -86.026402 0.606125 BFGS: 110 10:21:49 -86.027588 0.603392 BFGS: 111 10:21:49 -86.028633 0.605772 BFGS: 112 10:21:50 -86.029943 0.611956 BFGS: 113 10:21:50 -86.032591 0.625429 BFGS: 114 10:21:51 -86.037230 0.645514 BFGS: 115 10:21:51 -86.042743 0.658673 BFGS: 116 10:21:52 -86.048764 0.662498 BFGS: 117 10:21:52 -86.051808 0.656402 BFGS: 118 10:21:53 -86.053852 0.646468 BFGS: 119 10:21:54 -86.055152 0.633835 BFGS: 120 10:21:55 -86.055723 0.619285 BFGS: 121 10:21:56 -86.055851 0.615898 BFGS: 122 10:21:57 -86.056273 0.603480 BFGS: 123 10:21:57 -86.056551 0.597975 BFGS: 124 10:21:58 -86.057054 0.592275 BFGS: 125 10:21:58 -86.057364 0.593626 BFGS: 126 10:21:59 -86.057594 0.598236 BFGS: 127 10:22:00 -86.057838 0.602871 BFGS: 128 10:22:01 -86.058399 0.609369 BFGS: 129 10:22:01 -86.059682 0.616708 BFGS: 130 10:22:02 -86.062667 0.622156 BFGS: 131 10:22:03 -86.069023 0.617895 BFGS: 132 10:22:04 -86.081607 0.592659 BFGS: 133 10:22:04 -86.104249 0.545819 BFGS: 134 10:22:05 -86.123733 0.521102 BFGS: 135 10:22:05 -86.143125 0.507552 BFGS: 136 10:22:06 -86.174397 0.498011 BFGS: 137 10:22:07 -86.198941 0.477825 BFGS: 138 10:22:07 -86.235625 0.454704 BFGS: 139 10:22:08 -86.348523 0.459731 BFGS: 140 10:22:08 -86.527871 0.560165 BFGS: 141 10:22:09 -86.951961 0.989975 BFGS: 142 10:22:09 -86.973388 1.338517 BFGS: 143 10:22:09 -87.006442 1.272498 BFGS: 144 10:22:10 -87.046368 1.217586 BFGS: 145 10:22:11 -87.093808 1.160762 BFGS: 146 10:22:12 -87.145292 1.101982 BFGS: 147 10:22:13 -87.202798 1.049663 BFGS: 148 10:22:13 -87.257117 0.895484 BFGS: 149 10:22:14 -87.295789 0.763796 BFGS: 150 10:22:15 -87.329344 0.728169 BFGS: 151 10:22:16 -87.366550 0.686820 BFGS: 152 10:22:17 -87.404837 0.645601 BFGS: 153 10:22:18 -87.443286 0.606958 BFGS: 154 10:22:18 -87.481082 0.564860 BFGS: 155 10:22:19 -87.517813 0.528441 BFGS: 156 10:22:20 -87.554874 0.485754 BFGS: 157 10:22:21 -87.591387 0.450919 BFGS: 158 10:22:21 -87.629084 0.407457 BFGS: 159 10:22:22 -87.666365 0.374953 BFGS: 160 10:22:23 -87.705101 0.332079 BFGS: 161 10:22:24 -87.742593 0.303467 BFGS: 162 10:22:24 -87.780142 0.267968 BFGS: 163 10:22:25 -87.815444 0.253249 BFGS: 164 10:22:25 -87.850797 0.268411 BFGS: 165 10:22:26 -87.884056 0.297842 BFGS: 166 10:22:27 -87.917190 0.332674 BFGS: 167 10:22:27 -87.951053 0.357937 BFGS: 168 10:22:28 -87.987797 0.380272 BFGS: 169 10:22:28 -88.028464 0.451709 BFGS: 170 10:22:29 -88.075980 0.552317 BFGS: 171 10:22:30 -88.092492 0.709998 BFGS: 172 10:22:30 -88.122737 0.651685 BFGS: 173 10:22:31 -88.147530 0.531336 BFGS: 174 10:22:32 -88.168373 0.530370 BFGS: 175 10:22:32 -88.187371 0.483244 BFGS: 176 10:22:33 -88.204484 0.462715 BFGS: 177 10:22:34 -88.220781 0.426936 BFGS: 178 10:22:35 -88.235799 0.396907 BFGS: 179 10:22:35 -88.249835 0.371977 BFGS: 180 10:22:36 -88.262867 0.348327 BFGS: 181 10:22:37 -88.274959 0.324292 BFGS: 182 10:22:37 -88.286060 0.299136 BFGS: 183 10:22:38 -88.296200 0.271543 BFGS: 184 10:22:39 -88.305411 0.238164 BFGS: 185 10:22:39 -88.313442 0.197034 BFGS: 186 10:22:39 -88.319778 0.147739 BFGS: 187 10:22:40 -88.323800 0.087563 BFGS: 188 10:22:40 -88.324905 0.056904 BFGS: 189 10:22:40 -88.325435 0.053128 BFGS: 190 10:22:40 -88.326884 0.076467 BFGS: 191 10:22:41 -88.327975 0.086517 BFGS: 192 10:22:42 -88.328854 0.072937 BFGS: 193 10:22:43 -88.329455 0.044973 BFGS: 194 10:22:44 -88.329700 0.037612 BFGS: 195 10:22:44 -88.329835 0.030919 BFGS: 196 10:22:45 -88.329893 0.034989 BFGS: 197 10:22:45 -88.330020 0.037874 BFGS: 198 10:22:46 -88.330144 0.036019 BFGS: 199 10:22:47 -88.330278 0.029595 BFGS: 200 10:22:48 -88.330437 0.019031 BFGS: 201 10:22:49 -88.330619 0.012258 BFGS: 202 10:22:49 -88.330762 0.011906 BFGS: 203 10:22:50 -88.330820 0.005897 BFGS: 204 10:22:51 -88.330831 0.002051 BFGS: 205 10:22:51 -88.330832 0.000733 BFGS: 206 10:22:52 -88.330832 0.000304 BFGS: 207 10:22:52 -88.330832 0.000065 BFGS: 208 10:22:53 -88.330832 0.000007 BFGS: 209 10:22:54 -88.330832 0.000001 BFGS: 210 10:22:55 -88.330832 0.000000 BFGS: 211 10:22:56 -88.330832 0.000000 Minimization converged after 211 steps. Maximum force component: 8.254188054845207e-09 eV/Angstrom Maximum stress component: 5.725085725164915e-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] [4.63922980e-33 9.94845765e-01 2.50000000e-01] [5.00000000e-01 5.05154235e-01 7.50000000e-01] [0.00000000e+00 5.15423496e-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([[7.206504539303136, -7.483401405038004e-36, 0.0], [2.495593243473384e-35, 5.553029834872691, 0.0], [0.0, 0.0, 9.494073860858228]]) 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] [ 8.25418805e-09 -1.04394095e-09 -4.73842871e-10] [-8.25418805e-09 1.04394095e-09 -4.73842871e-10] [-8.25418805e-09 -1.04394095e-09 4.73842871e-10] [ 8.25418805e-09 1.04394095e-09 4.73842871e-10] [-8.25418805e-09 1.04394095e-09 4.73842871e-10] [ 8.25418805e-09 -1.04394095e-09 4.73842871e-10] [ 8.25418805e-09 1.04394095e-09 -4.73842871e-10] [-8.25418805e-09 -1.04394095e-09 -4.73842871e-10] [ 2.55395230e-44 5.68288658e-09 1.17023495e-31] [-2.55395230e-44 -5.68288658e-09 2.34046991e-31] [-2.55395230e-44 -5.68288658e-09 0.00000000e+00] [ 2.55395230e-44 5.68288658e-09 0.00000000e+00] [ 2.02334886e-09 -1.92642960e-09 -7.35093533e-09] [-2.02334886e-09 1.92642960e-09 -7.35093533e-09] [-2.02334886e-09 -1.92642960e-09 7.35093533e-09] [ 2.02334886e-09 1.92642960e-09 7.35093533e-09] [-2.02334886e-09 1.92642960e-09 7.35093533e-09] [ 2.02334886e-09 -1.92642960e-09 7.35093533e-09] [ 2.02334886e-09 1.92642960e-09 -7.35093533e-09] [-2.02334886e-09 -1.92642960e-09 -7.35093533e-09]] stress = [-3.07589783e-11 -1.49271298e-12 -5.72508573e-10 0.00000000e+00 0.00000000e+00 1.54005345e-34] energy per atom = -3.6804513426015113 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0