element(s): ['Al', 'Fe'] AFLOW prototype label: A6B_oC28_63_efg_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.412', '0.86577172', '1.1859822', '0.54396069', '0.67622092', '0.85606571', '0.10034383', '0.1825635', '0.21366867'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Fe'] representative atom coordinates = [[0.67622092 0. 0. ] [0. 0.85606571 0.10034383] [0.6825635 0.71366867 0.25 ] [0. 0.54396069 0.25 ]] spacegroup = 63 cell = [[7.412, 0, 0], [0, 6.4171, 0], [0, 0, 8.7905]] ========================================= Step Time Energy fmax BFGS: 0 15:50:44 -95.123628 0.990864 BFGS: 1 15:50:45 -95.199391 0.983062 BFGS: 2 15:50:45 -95.367789 0.956029 BFGS: 3 15:50:45 -95.460165 0.927806 BFGS: 4 15:50:46 -95.528225 0.896117 BFGS: 5 15:50:46 -95.592773 0.861387 BFGS: 6 15:50:47 -95.658375 0.824618 BFGS: 7 15:50:47 -95.724969 0.786572 BFGS: 8 15:50:47 -95.791435 0.747787 BFGS: 9 15:50:48 -95.856488 0.708670 BFGS: 10 15:50:48 -95.918945 0.669546 BFGS: 11 15:50:48 -95.977837 0.630680 BFGS: 12 15:50:48 -96.032438 0.592292 BFGS: 13 15:50:48 -96.082264 0.554562 BFGS: 14 15:50:48 -96.127045 0.517642 BFGS: 15 15:50:49 -96.166699 0.481667 BFGS: 16 15:50:49 -96.201298 0.446758 BFGS: 17 15:50:49 -96.231050 0.413033 BFGS: 18 15:50:49 -96.256286 0.380616 BFGS: 19 15:50:49 -96.277452 0.349643 BFGS: 20 15:50:49 -96.295117 0.320276 BFGS: 21 15:50:49 -96.309974 0.300019 BFGS: 22 15:50:49 -96.322846 0.327192 BFGS: 23 15:50:49 -96.334643 0.352806 BFGS: 24 15:50:49 -96.346268 0.376728 BFGS: 25 15:50:49 -96.358475 0.398842 BFGS: 26 15:50:49 -96.371769 0.419073 BFGS: 27 15:50:49 -96.386399 0.437370 BFGS: 28 15:50:50 -96.402407 0.453697 BFGS: 29 15:50:50 -96.419682 0.468026 BFGS: 30 15:50:50 -96.438012 0.480336 BFGS: 31 15:50:50 -96.457114 0.490625 BFGS: 32 15:50:50 -96.476682 0.498920 BFGS: 33 15:50:50 -96.496413 0.505287 BFGS: 34 15:50:50 -96.516051 0.509849 BFGS: 35 15:50:50 -96.535409 0.512790 BFGS: 36 15:50:50 -96.554395 0.514323 BFGS: 37 15:50:50 -96.573005 0.514670 BFGS: 38 15:50:50 -96.591316 0.514064 BFGS: 39 15:50:51 -96.609449 0.512734 BFGS: 40 15:50:51 -96.627551 0.510900 BFGS: 41 15:50:51 -96.645751 0.508751 BFGS: 42 15:50:51 -96.664153 0.506429 BFGS: 43 15:50:51 -96.682832 0.504035 BFGS: 44 15:50:51 -96.701830 0.501625 BFGS: 45 15:50:51 -96.721171 0.499228 BFGS: 46 15:50:51 -96.740860 0.496847 BFGS: 47 15:50:51 -96.760888 0.494473 BFGS: 48 15:50:51 -96.781242 0.492087 BFGS: 49 15:50:51 -96.801901 0.489664 BFGS: 50 15:50:51 -96.822841 0.487178 BFGS: 51 15:50:51 -96.844037 0.484604 BFGS: 52 15:50:51 -96.865464 0.481917 BFGS: 53 15:50:51 -96.887094 0.479090 BFGS: 54 15:50:52 -96.908901 0.476101 BFGS: 55 15:50:52 -96.930861 0.472908 BFGS: 56 15:50:52 -96.952953 0.469474 BFGS: 57 15:50:52 -96.975162 0.472058 BFGS: 58 15:50:52 -96.997478 0.484178 BFGS: 59 15:50:52 -97.019896 0.496077 BFGS: 60 15:50:52 -97.042414 0.507797 BFGS: 61 15:50:53 -97.065033 0.519374 BFGS: 62 15:50:53 -97.087758 0.530837 BFGS: 63 15:50:53 -97.110593 0.542209 BFGS: 64 15:50:53 -97.133546 0.553507 BFGS: 65 15:50:53 -97.156624 0.564745 BFGS: 66 15:50:53 -97.179835 0.575929 BFGS: 67 15:50:54 -97.203185 0.587062 BFGS: 68 15:50:54 -97.226683 0.598143 BFGS: 69 15:50:54 -97.250334 0.609165 BFGS: 70 15:50:54 -97.274145 0.620117 BFGS: 71 15:50:54 -97.298118 0.630986 BFGS: 72 15:50:54 -97.322259 0.641755 BFGS: 73 15:50:55 -97.346570 0.652402 BFGS: 74 15:50:55 -97.371052 0.662907 BFGS: 75 15:50:55 -97.395707 0.673243 BFGS: 76 15:50:56 -97.420536 0.683384 BFGS: 77 15:50:56 -97.445538 0.693303 BFGS: 78 15:50:56 -97.470716 0.702970 BFGS: 79 15:50:57 -97.496069 0.712343 BFGS: 80 15:50:57 -97.521600 0.721376 BFGS: 81 15:50:57 -97.547310 0.730026 BFGS: 82 15:50:58 -97.573201 0.738249 BFGS: 83 15:50:58 -97.599274 0.746004 BFGS: 84 15:50:58 -97.625535 0.753252 BFGS: 85 15:50:58 -97.651989 0.759956 BFGS: 86 15:50:58 -97.678640 0.766081 BFGS: 87 15:50:58 -97.705499 0.771589 BFGS: 88 15:50:59 -97.732574 0.776445 BFGS: 89 15:50:59 -97.759876 0.780613 BFGS: 90 15:50:59 -97.787417 0.784051 BFGS: 91 15:50:59 -97.815210 0.786720 BFGS: 92 15:50:59 -97.843267 0.788576 BFGS: 93 15:50:59 -97.871601 0.789572 BFGS: 94 15:50:59 -97.900226 0.789662 BFGS: 95 15:50:59 -97.929154 0.788794 BFGS: 96 15:50:59 -97.958394 0.786911 BFGS: 97 15:50:59 -97.987949 0.783953 BFGS: 98 15:50:59 -98.017818 0.779857 BFGS: 99 15:51:00 -98.047990 0.774554 BFGS: 100 15:51:00 -98.078449 0.767973 BFGS: 101 15:51:00 -98.109169 0.760038 BFGS: 102 15:51:00 -98.140112 0.750673 BFGS: 103 15:51:01 -98.171229 0.739796 BFGS: 104 15:51:01 -98.202460 0.727322 BFGS: 105 15:51:01 -98.233731 0.713165 BFGS: 106 15:51:01 -98.264957 0.697239 BFGS: 107 15:51:02 -98.296040 0.679462 BFGS: 108 15:51:02 -98.326875 0.659760 BFGS: 109 15:51:02 -98.357354 0.638079 BFGS: 110 15:51:03 -98.387368 0.614388 BFGS: 111 15:51:03 -98.416819 0.588703 BFGS: 112 15:51:03 -98.445625 0.561122 BFGS: 113 15:51:04 -98.473737 0.531791 BFGS: 114 15:51:04 -98.501143 0.500932 BFGS: 115 15:51:04 -98.527863 0.503764 BFGS: 116 15:51:05 -98.553962 0.522233 BFGS: 117 15:51:05 -98.579547 0.538434 BFGS: 118 15:51:06 -98.604771 0.552108 BFGS: 119 15:51:06 -98.629824 0.563063 BFGS: 120 15:51:07 -98.654935 0.571131 BFGS: 121 15:51:07 -98.680375 0.576185 BFGS: 122 15:51:07 -98.706462 0.578139 BFGS: 123 15:51:08 -98.733575 0.576926 BFGS: 124 15:51:08 -98.762173 0.572453 BFGS: 125 15:51:09 -98.792839 0.564578 BFGS: 126 15:51:09 -98.826345 0.553043 BFGS: 127 15:51:09 -98.863790 0.537378 BFGS: 128 15:51:10 -98.906853 0.516632 BFGS: 129 15:51:10 -98.958323 0.488704 BFGS: 130 15:51:11 -99.011420 0.456300 BFGS: 131 15:51:11 -99.055254 0.426569 BFGS: 132 15:51:11 -99.093839 0.398238 BFGS: 133 15:51:12 -99.129141 0.370864 BFGS: 134 15:51:12 -99.162243 0.344386 BFGS: 135 15:51:13 -99.193807 0.331535 BFGS: 136 15:51:13 -99.224272 0.328932 BFGS: 137 15:51:14 -99.253917 0.324125 BFGS: 138 15:51:14 -99.282897 0.317452 BFGS: 139 15:51:15 -99.311297 0.309214 BFGS: 140 15:51:15 -99.339161 0.299694 BFGS: 141 15:51:16 -99.366514 0.289164 BFGS: 142 15:51:16 -99.393376 0.277901 BFGS: 143 15:51:16 -99.419768 0.266168 BFGS: 144 15:51:17 -99.445719 0.254217 BFGS: 145 15:51:17 -99.471264 0.242302 BFGS: 146 15:51:17 -99.496442 0.230690 BFGS: 147 15:51:17 -99.521290 0.219606 BFGS: 148 15:51:17 -99.545822 0.209213 BFGS: 149 15:51:17 -99.570014 0.199596 BFGS: 150 15:51:17 -99.593781 0.190734 BFGS: 151 15:51:17 -99.616971 0.182487 BFGS: 152 15:51:17 -99.639356 0.179823 BFGS: 153 15:51:17 -99.660649 0.175062 BFGS: 154 15:51:18 -99.680528 0.167618 BFGS: 155 15:51:18 -99.698695 0.157502 BFGS: 156 15:51:18 -99.714880 0.144547 BFGS: 157 15:51:18 -99.728851 0.137416 BFGS: 158 15:51:19 -99.740520 0.133447 BFGS: 159 15:51:19 -99.749945 0.126776 BFGS: 160 15:51:19 -99.757328 0.122553 BFGS: 161 15:51:19 -99.762336 0.131217 BFGS: 162 15:51:19 -99.766035 0.134758 BFGS: 163 15:51:19 -99.769346 0.132918 BFGS: 164 15:51:19 -99.772658 0.124111 BFGS: 165 15:51:19 -99.775362 0.110771 BFGS: 166 15:51:19 -99.778197 0.109303 BFGS: 167 15:51:19 -99.781326 0.090558 BFGS: 168 15:51:19 -99.784787 0.084159 BFGS: 169 15:51:19 -99.788231 0.084898 BFGS: 170 15:51:20 -99.791001 0.085484 BFGS: 171 15:51:20 -99.793914 0.085545 BFGS: 172 15:51:20 -99.798062 0.090373 BFGS: 173 15:51:20 -99.803085 0.098223 BFGS: 174 15:51:20 -99.809174 0.102711 BFGS: 175 15:51:20 -99.816225 0.104346 BFGS: 176 15:51:20 -99.824026 0.103341 BFGS: 177 15:51:21 -99.831228 0.103643 BFGS: 178 15:51:21 -99.838085 0.106762 BFGS: 179 15:51:21 -99.844727 0.118005 BFGS: 180 15:51:21 -99.851197 0.127501 BFGS: 181 15:51:22 -99.857492 0.133095 BFGS: 182 15:51:22 -99.863582 0.135309 BFGS: 183 15:51:22 -99.869423 0.134540 BFGS: 184 15:51:23 -99.874963 0.131073 BFGS: 185 15:51:23 -99.880140 0.125063 BFGS: 186 15:51:23 -99.884885 0.116504 BFGS: 187 15:51:24 -99.889112 0.105173 BFGS: 188 15:51:24 -99.892715 0.090521 BFGS: 189 15:51:25 -99.895546 0.071420 BFGS: 190 15:51:25 -99.897371 0.045240 BFGS: 191 15:51:25 -99.897892 0.029674 BFGS: 192 15:51:26 -99.898199 0.020317 BFGS: 193 15:51:26 -99.898505 0.014159 BFGS: 194 15:51:27 -99.898596 0.011154 BFGS: 195 15:51:27 -99.898650 0.007789 BFGS: 196 15:51:28 -99.898691 0.004373 BFGS: 197 15:51:28 -99.898715 0.002155 BFGS: 198 15:51:29 -99.898721 0.001491 BFGS: 199 15:51:29 -99.898722 0.001032 BFGS: 200 15:51:30 -99.898723 0.000541 BFGS: 201 15:51:30 -99.898723 0.000297 BFGS: 202 15:51:30 -99.898723 0.000171 BFGS: 203 15:51:31 -99.898723 0.000093 BFGS: 204 15:51:31 -99.898723 0.000048 BFGS: 205 15:51:31 -99.898723 0.000015 BFGS: 206 15:51:32 -99.898723 0.000005 BFGS: 207 15:51:32 -99.898723 0.000002 BFGS: 208 15:51:33 -99.898723 0.000001 BFGS: 209 15:51:33 -99.898723 0.000000 BFGS: 210 15:51:34 -99.898723 0.000000 BFGS: 211 15:51:34 -99.898723 0.000000 Minimization converged after 211 steps. Maximum force component: 7.631524999072124e-09 eV/Angstrom Maximum stress component: 2.549042964782802e-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', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[6.89624111e-01 2.15748213e-35 0.00000000e+00] [3.10375889e-01 0.00000000e+00 5.00000000e-01] [1.89624111e-01 5.00000000e-01 0.00000000e+00] [8.10375889e-01 5.00000000e-01 5.00000000e-01] [3.10375889e-01 2.82221385e-35 7.72400073e-34] [6.89624111e-01 5.17688171e-35 5.00000000e-01] [8.10375889e-01 5.00000000e-01 7.61141317e-34] [1.89624111e-01 5.00000000e-01 5.00000000e-01] [1.46379037e-36 8.06974118e-01 7.24543669e-03] [0.00000000e+00 1.93025882e-01 5.07245437e-01] [0.00000000e+00 8.06974118e-01 4.92754563e-01] [7.73530384e-37 1.93025882e-01 9.92754563e-01] [5.00000000e-01 3.06974118e-01 7.24543669e-03] [5.00000000e-01 6.93025882e-01 5.07245437e-01] [5.00000000e-01 3.06974118e-01 4.92754563e-01] [5.00000000e-01 6.93025882e-01 9.92754563e-01] [7.30571980e-01 7.60915694e-01 2.50000000e-01] [2.69428020e-01 2.39084306e-01 7.50000000e-01] [2.69428020e-01 7.60915694e-01 2.50000000e-01] [7.30571980e-01 2.39084306e-01 7.50000000e-01] [2.30571980e-01 2.60915694e-01 2.50000000e-01] [7.69428020e-01 7.39084306e-01 7.50000000e-01] [7.69428020e-01 2.60915694e-01 2.50000000e-01] [2.30571980e-01 7.39084306e-01 7.50000000e-01] [2.57621526e-37 5.49010447e-01 2.50000000e-01] [1.66566631e-37 4.50989553e-01 7.50000000e-01] [5.00000000e-01 4.90104471e-02 2.50000000e-01] [5.00000000e-01 9.50989553e-01 7.50000000e-01]] cellpar = Cell([[7.6460207375138145, -2.286107774596022e-36, 0.0], [-2.1051990803814378e-36, 7.559134486928882, 0.0], [0.0, 0.0, 8.122114867784841]]) forces = [[-5.92356833e-09 -6.98801446e-31 -1.00112795e-31] [ 5.92356833e-09 3.95987486e-31 2.00225590e-31] [-5.92356833e-09 -7.45388209e-31 1.00112795e-31] [ 5.92356833e-09 3.72694105e-31 0.00000000e+00] [ 5.92356833e-09 7.45388209e-31 -1.00112795e-31] [-5.92356833e-09 -3.49400723e-31 0.00000000e+00] [ 5.92356833e-09 7.45388209e-31 -1.00112795e-31] [-5.92356833e-09 -3.72694105e-31 0.00000000e+00] [ 1.69886268e-45 -6.10010313e-09 -2.99741300e-09] [-1.69886268e-45 6.10010313e-09 -2.99741300e-09] [ 1.69886268e-45 -6.10010313e-09 2.99741300e-09] [-1.69886268e-45 6.10010313e-09 2.99741300e-09] [ 1.69886268e-45 -6.10010313e-09 -2.99741300e-09] [-1.69886268e-45 6.10010313e-09 -2.99741300e-09] [ 1.69886268e-45 -6.10010313e-09 2.99741300e-09] [-1.69886268e-45 6.10010313e-09 2.99741300e-09] [-1.67638959e-09 7.63152500e-09 0.00000000e+00] [ 1.67638959e-09 -7.63152500e-09 2.00225590e-31] [ 1.67638959e-09 7.63152500e-09 2.00225590e-31] [-1.67638959e-09 -7.63152500e-09 2.00225590e-31] [-1.67638959e-09 7.63152500e-09 0.00000000e+00] [ 1.67638959e-09 -7.63152500e-09 4.00451180e-31] [ 1.67638959e-09 7.63152500e-09 4.00451180e-31] [-1.67638959e-09 -7.63152500e-09 4.00451180e-31] [ 8.39976871e-46 -3.01610342e-09 4.00451180e-31] [-8.39976871e-46 3.01610342e-09 -2.00225590e-31] [ 8.39976871e-46 -3.01610342e-09 4.00451180e-31] [-8.39976871e-46 3.01610342e-09 -1.00112795e-31]] stress = [-8.26694514e-11 2.54904296e-10 -2.48702817e-11 0.00000000e+00 0.00000000e+00 -9.24091617e-47] energy per atom = -3.567811539496211 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0