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 13:50:30 -78.012678 2.5561 BFGS: 1 13:50:30 -78.570482 2.4229 BFGS: 2 13:50:30 -78.945992 2.4875 BFGS: 3 13:50:30 -79.308046 2.4751 BFGS: 4 13:50:30 -79.665076 2.4339 BFGS: 5 13:50:30 -80.016602 2.3796 BFGS: 6 13:50:30 -80.361969 2.3184 BFGS: 7 13:50:30 -80.700717 2.2531 BFGS: 8 13:50:30 -81.032288 2.1847 BFGS: 9 13:50:30 -81.355743 2.1136 BFGS: 10 13:50:30 -81.669617 2.0402 BFGS: 11 13:50:30 -81.971986 1.9647 BFGS: 12 13:50:30 -82.260843 1.8872 BFGS: 13 13:50:30 -82.535012 1.8084 BFGS: 14 13:50:30 -82.794309 1.7290 BFGS: 15 13:50:30 -83.039305 1.6499 BFGS: 16 13:50:30 -83.271083 1.5711 BFGS: 17 13:50:30 -83.491516 1.4914 BFGS: 18 13:50:30 -83.703715 1.4091 BFGS: 19 13:50:30 -83.910500 1.3226 BFGS: 20 13:50:30 -84.111402 1.2311 BFGS: 21 13:50:30 -84.300136 1.1346 BFGS: 22 13:50:30 -84.466662 1.0342 BFGS: 23 13:50:30 -84.604927 0.9314 BFGS: 24 13:50:30 -84.716406 0.8296 BFGS: 25 13:50:31 -84.805917 0.7338 BFGS: 26 13:50:31 -84.877230 0.6491 BFGS: 27 13:50:31 -84.930966 0.5775 BFGS: 28 13:50:31 -84.967287 0.5194 BFGS: 29 13:50:31 -84.992566 0.4744 BFGS: 30 13:50:31 -85.016516 0.4433 BFGS: 31 13:50:31 -85.043155 0.4240 BFGS: 32 13:50:31 -85.072232 0.4116 BFGS: 33 13:50:31 -85.101697 0.4020 BFGS: 34 13:50:31 -85.128933 0.3934 BFGS: 35 13:50:31 -85.152573 0.3843 BFGS: 36 13:50:31 -85.173218 0.3741 BFGS: 37 13:50:31 -85.192008 0.3630 BFGS: 38 13:50:32 -85.209661 0.3512 BFGS: 39 13:50:32 -85.226488 0.3390 BFGS: 40 13:50:32 -85.242593 0.3266 BFGS: 41 13:50:32 -85.257999 0.3143 BFGS: 42 13:50:32 -85.272731 0.3025 BFGS: 43 13:50:32 -85.286855 0.3113 BFGS: 44 13:50:32 -85.300494 0.3394 BFGS: 45 13:50:32 -85.313824 0.3687 BFGS: 46 13:50:32 -85.327025 0.3985 BFGS: 47 13:50:32 -85.340214 0.4280 BFGS: 48 13:50:32 -85.353305 0.4569 BFGS: 49 13:50:32 -85.366231 0.4848 BFGS: 50 13:50:32 -85.378943 0.5115 BFGS: 51 13:50:32 -85.391412 0.5366 BFGS: 52 13:50:32 -85.403641 0.5600 BFGS: 53 13:50:32 -85.415672 0.5815 BFGS: 54 13:50:32 -85.427603 0.6011 BFGS: 55 13:50:32 -85.439585 0.6187 BFGS: 56 13:50:32 -85.451809 0.6346 BFGS: 57 13:50:32 -85.464475 0.6487 BFGS: 58 13:50:32 -85.477759 0.6614 BFGS: 59 13:50:33 -85.491781 0.6728 BFGS: 60 13:50:33 -85.506584 0.6831 BFGS: 61 13:50:33 -85.522137 0.6925 BFGS: 62 13:50:33 -85.538342 0.7012 BFGS: 63 13:50:33 -85.555060 0.7091 BFGS: 64 13:50:33 -85.572128 0.7163 BFGS: 65 13:50:33 -85.589387 0.7230 BFGS: 66 13:50:33 -85.606697 0.7291 BFGS: 67 13:50:33 -85.623947 0.7346 BFGS: 68 13:50:33 -85.641057 0.7397 BFGS: 69 13:50:33 -85.657970 0.7442 BFGS: 70 13:50:33 -85.674653 0.7483 BFGS: 71 13:50:33 -85.691083 0.7519 BFGS: 72 13:50:33 -85.707247 0.7550 BFGS: 73 13:50:33 -85.723138 0.7576 BFGS: 74 13:50:33 -85.738749 0.7596 BFGS: 75 13:50:33 -85.754072 0.7611 BFGS: 76 13:50:33 -85.769095 0.7617 BFGS: 77 13:50:33 -85.783803 0.7613 BFGS: 78 13:50:34 -85.798172 0.7595 BFGS: 79 13:50:34 -85.812168 0.7557 BFGS: 80 13:50:34 -85.825158 0.7493 BFGS: 81 13:50:34 -85.836501 0.7401 BFGS: 82 13:50:34 -85.846440 0.7275 BFGS: 83 13:50:34 -85.855191 0.7110 BFGS: 84 13:50:34 -85.862941 0.6900 BFGS: 85 13:50:34 -85.869874 0.6636 BFGS: 86 13:50:34 -85.876262 0.6301 BFGS: 87 13:50:34 -85.881599 0.6015 BFGS: 88 13:50:34 -85.887734 0.5846 BFGS: 89 13:50:34 -85.894370 0.5840 BFGS: 90 13:50:34 -85.901308 0.5959 BFGS: 91 13:50:34 -85.907661 0.6120 BFGS: 92 13:50:34 -85.916386 0.6274 BFGS: 93 13:50:34 -85.925954 0.6366 BFGS: 94 13:50:34 -85.934974 0.6417 BFGS: 95 13:50:35 -85.943588 0.6443 BFGS: 96 13:50:35 -85.951771 0.6454 BFGS: 97 13:50:35 -85.959512 0.6453 BFGS: 98 13:50:35 -85.966785 0.6441 BFGS: 99 13:50:35 -85.973594 0.6530 BFGS: 100 13:50:35 -85.979982 0.6611 BFGS: 101 13:50:35 -85.986041 0.6684 BFGS: 102 13:50:35 -85.991909 0.6741 BFGS: 103 13:50:35 -85.997769 0.6775 BFGS: 104 13:50:35 -86.003820 0.6772 BFGS: 105 13:50:35 -86.010249 0.6715 BFGS: 106 13:50:35 -86.016785 0.6581 BFGS: 107 13:50:35 -86.022159 0.6362 BFGS: 108 13:50:35 -86.025008 0.6158 BFGS: 109 13:50:35 -86.026428 0.6061 BFGS: 110 13:50:35 -86.027614 0.6034 BFGS: 111 13:50:35 -86.028660 0.6058 BFGS: 112 13:50:35 -86.029969 0.6119 BFGS: 113 13:50:35 -86.032615 0.6254 BFGS: 114 13:50:35 -86.037252 0.6455 BFGS: 115 13:50:36 -86.042765 0.6586 BFGS: 116 13:50:36 -86.048794 0.6625 BFGS: 117 13:50:36 -86.051839 0.6564 BFGS: 118 13:50:36 -86.053884 0.6465 BFGS: 119 13:50:36 -86.055184 0.6338 BFGS: 120 13:50:36 -86.055755 0.6193 BFGS: 121 13:50:36 -86.055884 0.6159 BFGS: 122 13:50:36 -86.056306 0.6035 BFGS: 123 13:50:36 -86.056583 0.5980 BFGS: 124 13:50:36 -86.057088 0.5923 BFGS: 125 13:50:36 -86.057397 0.5936 BFGS: 126 13:50:36 -86.057628 0.5982 BFGS: 127 13:50:36 -86.057872 0.6029 BFGS: 128 13:50:36 -86.058434 0.6094 BFGS: 129 13:50:36 -86.059718 0.6167 BFGS: 130 13:50:36 -86.062703 0.6221 BFGS: 131 13:50:36 -86.069055 0.6177 BFGS: 132 13:50:36 -86.081614 0.5924 BFGS: 133 13:50:36 -86.104342 0.5453 BFGS: 134 13:50:36 -86.123851 0.5206 BFGS: 135 13:50:36 -86.143103 0.5072 BFGS: 136 13:50:36 -86.174476 0.4944 BFGS: 137 13:50:36 -86.197249 0.4808 BFGS: 138 13:50:36 -86.232109 0.4614 BFGS: 139 13:50:36 -86.361343 0.4585 BFGS: 140 13:50:36 -86.523527 0.5620 BFGS: 141 13:50:36 -86.820788 0.9928 BFGS: 142 13:50:36 -87.029900 0.9301 BFGS: 143 13:50:36 -87.094337 0.7286 BFGS: 144 13:50:36 -87.123226 0.6889 BFGS: 145 13:50:36 -87.160914 0.6931 BFGS: 146 13:50:36 -87.195176 0.6687 BFGS: 147 13:50:36 -87.234271 0.6648 BFGS: 148 13:50:36 -87.273070 0.6481 BFGS: 149 13:50:36 -87.314547 0.6418 BFGS: 150 13:50:36 -87.356150 0.6239 BFGS: 151 13:50:37 -87.396283 0.6159 BFGS: 152 13:50:37 -87.434663 0.5964 BFGS: 153 13:50:37 -87.470831 0.5870 BFGS: 154 13:50:37 -87.506050 0.5652 BFGS: 155 13:50:37 -87.539857 0.5546 BFGS: 156 13:50:37 -87.573200 0.5292 BFGS: 157 13:50:37 -87.605631 0.5186 BFGS: 158 13:50:37 -87.637839 0.4881 BFGS: 159 13:50:37 -87.669459 0.4805 BFGS: 160 13:50:37 -87.700809 0.4497 BFGS: 161 13:50:37 -87.731818 0.4449 BFGS: 162 13:50:37 -87.762168 0.3922 BFGS: 163 13:50:37 -87.793200 0.4019 BFGS: 164 13:50:37 -87.826015 0.3827 BFGS: 165 13:50:37 -87.861997 0.3651 BFGS: 166 13:50:37 -87.899261 0.3548 BFGS: 167 13:50:37 -87.936716 0.3537 BFGS: 168 13:50:37 -87.973948 0.3570 BFGS: 169 13:50:37 -88.011209 0.3575 BFGS: 170 13:50:37 -88.049667 0.3506 BFGS: 171 13:50:37 -88.090960 0.3415 BFGS: 172 13:50:37 -88.125811 0.3237 BFGS: 173 13:50:37 -88.142933 0.4729 BFGS: 174 13:50:38 -88.157435 0.4591 BFGS: 175 13:50:38 -88.173874 0.4748 BFGS: 176 13:50:38 -88.188748 0.4358 BFGS: 177 13:50:38 -88.205098 0.4551 BFGS: 178 13:50:38 -88.219665 0.4367 BFGS: 179 13:50:38 -88.234378 0.4425 BFGS: 180 13:50:38 -88.247924 0.4246 BFGS: 181 13:50:38 -88.261156 0.4170 BFGS: 182 13:50:38 -88.273431 0.3896 BFGS: 183 13:50:38 -88.285697 0.3626 BFGS: 184 13:50:38 -88.297615 0.3070 BFGS: 185 13:50:38 -88.307253 0.2559 BFGS: 186 13:50:38 -88.314177 0.1769 BFGS: 187 13:50:38 -88.318082 0.1113 BFGS: 188 13:50:38 -88.319585 0.0693 BFGS: 189 13:50:38 -88.322096 0.1093 BFGS: 190 13:50:38 -88.323342 0.0875 BFGS: 191 13:50:38 -88.324317 0.0900 BFGS: 192 13:50:38 -88.325235 0.0949 BFGS: 193 13:50:38 -88.326628 0.0899 BFGS: 194 13:50:38 -88.328356 0.0682 BFGS: 195 13:50:38 -88.329559 0.0358 BFGS: 196 13:50:38 -88.330089 0.0225 BFGS: 197 13:50:38 -88.330231 0.0223 BFGS: 198 13:50:38 -88.330278 0.0220 BFGS: 199 13:50:38 -88.330305 0.0203 BFGS: 200 13:50:38 -88.330321 0.0190 BFGS: 201 13:50:39 -88.330342 0.0154 BFGS: 202 13:50:39 -88.330344 0.0159 BFGS: 203 13:50:39 -88.330360 0.0181 BFGS: 204 13:50:39 -88.330388 0.0197 BFGS: 205 13:50:39 -88.330459 0.0210 BFGS: 206 13:50:39 -88.330581 0.0196 BFGS: 207 13:50:39 -88.330731 0.0130 BFGS: 208 13:50:39 -88.330815 0.0044 BFGS: 209 13:50:39 -88.330831 0.0007 BFGS: 210 13:50:39 -88.330832 0.0002 BFGS: 211 13:50:39 -88.330832 0.0000 BFGS: 212 13:50:39 -88.330832 0.0000 BFGS: 213 13:50:39 -88.330832 0.0000 BFGS: 214 13:50:39 -88.330832 0.0000 BFGS: 215 13:50:39 -88.330832 0.0000 BFGS: 216 13:50:39 -88.330832 0.0000 Minimization converged after 216 steps. Maximum force component: 2.152712383352018e-09 eV/Angstrom Maximum stress component: 1.2579742163615442e-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] [3.68620870e-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([[7.206504537292619, -5.302273378415252e-36, 0.0], [-1.3883992263997338e-35, 5.553029835327042, 0.0], [0.0, 0.0, 9.494073866324241]]) 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] [ 4.97557595e-10 1.15613829e-09 -2.15271238e-09] [-4.97557595e-10 -1.15613829e-09 -2.15271238e-09] [-4.97557595e-10 1.15613829e-09 2.15271238e-09] [ 4.97557595e-10 -1.15613829e-09 2.15271238e-09] [-4.97557595e-10 -1.15613829e-09 2.15271238e-09] [ 4.97557595e-10 1.15613829e-09 2.15271238e-09] [ 4.97557595e-10 -1.15613829e-09 -2.15271238e-09] [-4.97557595e-10 1.15613829e-09 -2.15271238e-09] [-2.32134180e-45 9.28441909e-10 0.00000000e+00] [ 2.32134180e-45 -9.28441909e-10 0.00000000e+00] [ 2.32134180e-45 -9.28441909e-10 0.00000000e+00] [-2.32134180e-45 9.28441909e-10 0.00000000e+00] [-4.59518485e-10 1.65943003e-09 5.26804877e-10] [ 4.59518485e-10 -1.65943003e-09 5.26804877e-10] [ 4.59518485e-10 1.65943003e-09 -5.26804877e-10] [-4.59518485e-10 -1.65943003e-09 -5.26804877e-10] [ 4.59518485e-10 -1.65943003e-09 -5.26804877e-10] [-4.59518485e-10 1.65943003e-09 -5.26804877e-10] [-4.59518485e-10 -1.65943003e-09 5.26804877e-10] [ 4.59518485e-10 1.65943003e-09 5.26804877e-10]] stress = [-1.25797422e-10 6.54071866e-11 1.07423030e-10 0.00000000e+00 0.00000000e+00 -1.23204276e-33] energy per atom = -3.68045134260151 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0