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 13:49:38 -78.012678 2.5561 BFGS: 1 13:49:38 -78.570482 2.4229 BFGS: 2 13:49:38 -78.945991 2.4875 BFGS: 3 13:49:38 -79.308046 2.4751 BFGS: 4 13:49:38 -79.665076 2.4339 BFGS: 5 13:49:38 -80.016602 2.3796 BFGS: 6 13:49:39 -80.361969 2.3184 BFGS: 7 13:49:39 -80.700717 2.2531 BFGS: 8 13:49:39 -81.032288 2.1847 BFGS: 9 13:49:39 -81.355743 2.1136 BFGS: 10 13:49:39 -81.669617 2.0402 BFGS: 11 13:49:39 -81.971986 1.9647 BFGS: 12 13:49:39 -82.260844 1.8872 BFGS: 13 13:49:39 -82.535012 1.8084 BFGS: 14 13:49:39 -82.794309 1.7290 BFGS: 15 13:49:39 -83.039305 1.6499 BFGS: 16 13:49:39 -83.271083 1.5711 BFGS: 17 13:49:39 -83.491516 1.4914 BFGS: 18 13:49:39 -83.703715 1.4091 BFGS: 19 13:49:39 -83.910500 1.3226 BFGS: 20 13:49:39 -84.111402 1.2311 BFGS: 21 13:49:39 -84.300136 1.1346 BFGS: 22 13:49:40 -84.466662 1.0342 BFGS: 23 13:49:40 -84.604927 0.9314 BFGS: 24 13:49:40 -84.716406 0.8296 BFGS: 25 13:49:40 -84.805917 0.7338 BFGS: 26 13:49:40 -84.877230 0.6491 BFGS: 27 13:49:40 -84.930966 0.5775 BFGS: 28 13:49:40 -84.967287 0.5194 BFGS: 29 13:49:40 -84.992566 0.4744 BFGS: 30 13:49:40 -85.016516 0.4433 BFGS: 31 13:49:40 -85.043155 0.4240 BFGS: 32 13:49:40 -85.072232 0.4116 BFGS: 33 13:49:41 -85.101697 0.4020 BFGS: 34 13:49:41 -85.128933 0.3934 BFGS: 35 13:49:41 -85.152573 0.3843 BFGS: 36 13:49:41 -85.173218 0.3741 BFGS: 37 13:49:42 -85.192008 0.3630 BFGS: 38 13:49:42 -85.209661 0.3512 BFGS: 39 13:49:42 -85.226488 0.3390 BFGS: 40 13:49:42 -85.242593 0.3266 BFGS: 41 13:49:42 -85.257999 0.3143 BFGS: 42 13:49:42 -85.272731 0.3025 BFGS: 43 13:49:42 -85.286855 0.3113 BFGS: 44 13:49:42 -85.300494 0.3394 BFGS: 45 13:49:43 -85.313824 0.3687 BFGS: 46 13:49:43 -85.327025 0.3985 BFGS: 47 13:49:43 -85.340214 0.4280 BFGS: 48 13:49:43 -85.353305 0.4569 BFGS: 49 13:49:43 -85.366231 0.4848 BFGS: 50 13:49:43 -85.378943 0.5115 BFGS: 51 13:49:43 -85.391412 0.5366 BFGS: 52 13:49:43 -85.403641 0.5600 BFGS: 53 13:49:43 -85.415672 0.5815 BFGS: 54 13:49:44 -85.427603 0.6011 BFGS: 55 13:49:44 -85.439585 0.6187 BFGS: 56 13:49:44 -85.451809 0.6346 BFGS: 57 13:49:44 -85.464475 0.6487 BFGS: 58 13:49:44 -85.477759 0.6614 BFGS: 59 13:49:44 -85.491781 0.6728 BFGS: 60 13:49:44 -85.506584 0.6831 BFGS: 61 13:49:44 -85.522137 0.6925 BFGS: 62 13:49:44 -85.538342 0.7012 BFGS: 63 13:49:44 -85.555060 0.7091 BFGS: 64 13:49:44 -85.572128 0.7163 BFGS: 65 13:49:45 -85.589387 0.7230 BFGS: 66 13:49:45 -85.606697 0.7291 BFGS: 67 13:49:45 -85.623947 0.7346 BFGS: 68 13:49:45 -85.641056 0.7397 BFGS: 69 13:49:45 -85.657970 0.7442 BFGS: 70 13:49:45 -85.674652 0.7483 BFGS: 71 13:49:45 -85.691082 0.7519 BFGS: 72 13:49:45 -85.707246 0.7550 BFGS: 73 13:49:45 -85.723137 0.7576 BFGS: 74 13:49:46 -85.738747 0.7596 BFGS: 75 13:49:46 -85.754070 0.7611 BFGS: 76 13:49:46 -85.769093 0.7617 BFGS: 77 13:49:46 -85.783801 0.7613 BFGS: 78 13:49:46 -85.798169 0.7595 BFGS: 79 13:49:46 -85.812165 0.7557 BFGS: 80 13:49:46 -85.825155 0.7493 BFGS: 81 13:49:46 -85.836498 0.7401 BFGS: 82 13:49:46 -85.846436 0.7275 BFGS: 83 13:49:46 -85.855187 0.7110 BFGS: 84 13:49:46 -85.862937 0.6900 BFGS: 85 13:49:46 -85.869869 0.6636 BFGS: 86 13:49:46 -85.876256 0.6301 BFGS: 87 13:49:47 -85.881593 0.6015 BFGS: 88 13:49:47 -85.887728 0.5846 BFGS: 89 13:49:47 -85.894363 0.5840 BFGS: 90 13:49:47 -85.901301 0.5959 BFGS: 91 13:49:47 -85.907653 0.6120 BFGS: 92 13:49:47 -85.916380 0.6274 BFGS: 93 13:49:47 -85.925945 0.6367 BFGS: 94 13:49:47 -85.934964 0.6417 BFGS: 95 13:49:47 -85.943577 0.6443 BFGS: 96 13:49:47 -85.951759 0.6454 BFGS: 97 13:49:48 -85.959498 0.6453 BFGS: 98 13:49:48 -85.966771 0.6441 BFGS: 99 13:49:48 -85.973579 0.6530 BFGS: 100 13:49:48 -85.979966 0.6612 BFGS: 101 13:49:48 -85.986024 0.6684 BFGS: 102 13:49:48 -85.991892 0.6741 BFGS: 103 13:49:49 -85.997751 0.6775 BFGS: 104 13:49:49 -86.003803 0.6772 BFGS: 105 13:49:49 -86.010232 0.6714 BFGS: 106 13:49:49 -86.016766 0.6581 BFGS: 107 13:49:49 -86.022138 0.6361 BFGS: 108 13:49:49 -86.024983 0.6158 BFGS: 109 13:49:50 -86.026402 0.6061 BFGS: 110 13:49:50 -86.027588 0.6034 BFGS: 111 13:49:50 -86.028633 0.6058 BFGS: 112 13:49:50 -86.029943 0.6120 BFGS: 113 13:49:50 -86.032591 0.6254 BFGS: 114 13:49:51 -86.037230 0.6455 BFGS: 115 13:49:51 -86.042743 0.6587 BFGS: 116 13:49:51 -86.048764 0.6625 BFGS: 117 13:49:51 -86.051808 0.6564 BFGS: 118 13:49:51 -86.053852 0.6465 BFGS: 119 13:49:51 -86.055152 0.6338 BFGS: 120 13:49:51 -86.055723 0.6193 BFGS: 121 13:49:51 -86.055851 0.6159 BFGS: 122 13:49:51 -86.056273 0.6035 BFGS: 123 13:49:51 -86.056551 0.5980 BFGS: 124 13:49:52 -86.057054 0.5923 BFGS: 125 13:49:52 -86.057364 0.5936 BFGS: 126 13:49:52 -86.057594 0.5982 BFGS: 127 13:49:52 -86.057838 0.6029 BFGS: 128 13:49:52 -86.058399 0.6094 BFGS: 129 13:49:52 -86.059682 0.6167 BFGS: 130 13:49:52 -86.062667 0.6222 BFGS: 131 13:49:52 -86.069023 0.6179 BFGS: 132 13:49:52 -86.081607 0.5927 BFGS: 133 13:49:52 -86.104249 0.5458 BFGS: 134 13:49:52 -86.123733 0.5211 BFGS: 135 13:49:53 -86.143125 0.5076 BFGS: 136 13:49:53 -86.174397 0.4980 BFGS: 137 13:49:53 -86.198941 0.4778 BFGS: 138 13:49:53 -86.235625 0.4547 BFGS: 139 13:49:53 -86.348523 0.4597 BFGS: 140 13:49:53 -86.527871 0.5602 BFGS: 141 13:49:53 -86.951961 0.9900 BFGS: 142 13:49:53 -86.973388 1.3385 BFGS: 143 13:49:53 -87.006442 1.2725 BFGS: 144 13:49:54 -87.046368 1.2176 BFGS: 145 13:49:54 -87.093808 1.1608 BFGS: 146 13:49:54 -87.145291 1.1020 BFGS: 147 13:49:54 -87.202798 1.0497 BFGS: 148 13:49:54 -87.257117 0.8955 BFGS: 149 13:49:54 -87.295789 0.7638 BFGS: 150 13:49:54 -87.329343 0.7282 BFGS: 151 13:49:54 -87.366550 0.6868 BFGS: 152 13:49:54 -87.404837 0.6456 BFGS: 153 13:49:54 -87.443286 0.6070 BFGS: 154 13:49:54 -87.481082 0.5649 BFGS: 155 13:49:54 -87.517813 0.5284 BFGS: 156 13:49:54 -87.554874 0.4858 BFGS: 157 13:49:54 -87.591387 0.4509 BFGS: 158 13:49:54 -87.629084 0.4075 BFGS: 159 13:49:54 -87.666365 0.3750 BFGS: 160 13:49:55 -87.705101 0.3321 BFGS: 161 13:49:55 -87.742593 0.3035 BFGS: 162 13:49:55 -87.780142 0.2680 BFGS: 163 13:49:55 -87.815444 0.2532 BFGS: 164 13:49:55 -87.850797 0.2684 BFGS: 165 13:49:55 -87.884056 0.2978 BFGS: 166 13:49:55 -87.917190 0.3327 BFGS: 167 13:49:55 -87.951052 0.3579 BFGS: 168 13:49:55 -87.987797 0.3803 BFGS: 169 13:49:55 -88.028464 0.4517 BFGS: 170 13:49:55 -88.075980 0.5523 BFGS: 171 13:49:55 -88.092492 0.7100 BFGS: 172 13:49:55 -88.122737 0.6517 BFGS: 173 13:49:56 -88.147530 0.5313 BFGS: 174 13:49:56 -88.168373 0.5304 BFGS: 175 13:49:56 -88.187371 0.4832 BFGS: 176 13:49:56 -88.204484 0.4627 BFGS: 177 13:49:56 -88.220781 0.4269 BFGS: 178 13:49:56 -88.235799 0.3969 BFGS: 179 13:49:56 -88.249835 0.3720 BFGS: 180 13:49:56 -88.262867 0.3483 BFGS: 181 13:49:56 -88.274959 0.3243 BFGS: 182 13:49:56 -88.286060 0.2991 BFGS: 183 13:49:57 -88.296200 0.2715 BFGS: 184 13:49:57 -88.305411 0.2382 BFGS: 185 13:49:57 -88.313442 0.1970 BFGS: 186 13:49:57 -88.319778 0.1477 BFGS: 187 13:49:57 -88.323800 0.0876 BFGS: 188 13:49:57 -88.324905 0.0569 BFGS: 189 13:49:58 -88.325435 0.0531 BFGS: 190 13:49:58 -88.326884 0.0765 BFGS: 191 13:49:58 -88.327975 0.0865 BFGS: 192 13:49:58 -88.328854 0.0729 BFGS: 193 13:49:58 -88.329455 0.0450 BFGS: 194 13:49:58 -88.329700 0.0376 BFGS: 195 13:49:58 -88.329835 0.0309 BFGS: 196 13:49:58 -88.329893 0.0350 BFGS: 197 13:49:58 -88.330020 0.0379 BFGS: 198 13:49:58 -88.330144 0.0360 BFGS: 199 13:49:58 -88.330278 0.0296 BFGS: 200 13:49:58 -88.330437 0.0190 BFGS: 201 13:49:59 -88.330619 0.0123 BFGS: 202 13:49:59 -88.330762 0.0119 BFGS: 203 13:49:59 -88.330820 0.0059 BFGS: 204 13:49:59 -88.330831 0.0021 BFGS: 205 13:49:59 -88.330832 0.0007 BFGS: 206 13:49:59 -88.330832 0.0003 BFGS: 207 13:49:59 -88.330832 0.0001 BFGS: 208 13:49:59 -88.330832 0.0000 BFGS: 209 13:49:59 -88.330832 0.0000 BFGS: 210 13:49:59 -88.330832 0.0000 BFGS: 211 13:49:59 -88.330832 0.0000 Minimization converged after 211 steps. Maximum force component: 8.265493461109137e-09 eV/Angstrom Maximum stress component: 5.735046537969794e-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] [7.29860538e-34 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([[7.206504539302899, 2.8989749093102804e-36, 0.0], [8.123656047205682e-37, 5.553029834872845, 0.0], [0.0, 0.0, 9.494073860849973]]) 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] [ 8.26549346e-09 -1.04293914e-09 -4.74446186e-10] [-8.26549346e-09 1.04293914e-09 -4.74446186e-10] [-8.26549346e-09 -1.04293914e-09 4.74446186e-10] [ 8.26549346e-09 1.04293914e-09 4.74446186e-10] [-8.26549346e-09 1.04293914e-09 4.74446186e-10] [ 8.26549346e-09 -1.04293914e-09 4.74446186e-10] [ 8.26549346e-09 1.04293914e-09 -4.74446186e-10] [-8.26549346e-09 -1.04293914e-09 -4.74446186e-10] [ 7.10616212e-31 5.68814326e-09 0.00000000e+00] [-8.32131661e-46 -5.68814326e-09 4.68093981e-31] [ 7.10616212e-31 -5.68814326e-09 0.00000000e+00] [ 8.32131661e-46 5.68814326e-09 -5.85117477e-31] [ 2.02855817e-09 -1.92631358e-09 -7.36230898e-09] [-2.02855817e-09 1.92631358e-09 -7.36230898e-09] [-2.02855817e-09 -1.92631358e-09 7.36230898e-09] [ 2.02855817e-09 1.92631358e-09 7.36230898e-09] [-2.02855817e-09 1.92631358e-09 7.36230898e-09] [ 2.02855817e-09 -1.92631358e-09 7.36230898e-09] [ 2.02855817e-09 1.92631358e-09 -7.36230898e-09] [-2.02855817e-09 -1.92631358e-09 -7.36230898e-09]] stress = [-3.09829732e-11 -1.57215676e-12 -5.73504654e-10 0.00000000e+00 0.00000000e+00 4.39600954e-48] 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