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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== 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 23:10:01 -95.123628 0.990864 BFGS: 1 23:10:01 -95.199391 0.983062 BFGS: 2 23:10:01 -95.367789 0.956029 BFGS: 3 23:10:01 -95.460165 0.927806 BFGS: 4 23:10:02 -95.528225 0.896117 BFGS: 5 23:10:02 -95.592773 0.861387 BFGS: 6 23:10:02 -95.658375 0.824618 BFGS: 7 23:10:02 -95.724969 0.786572 BFGS: 8 23:10:02 -95.791435 0.747787 BFGS: 9 23:10:02 -95.856488 0.708670 BFGS: 10 23:10:03 -95.918945 0.669546 BFGS: 11 23:10:03 -95.977837 0.630680 BFGS: 12 23:10:03 -96.032438 0.592292 BFGS: 13 23:10:03 -96.082264 0.554562 BFGS: 14 23:10:03 -96.127045 0.517642 BFGS: 15 23:10:04 -96.166699 0.481667 BFGS: 16 23:10:04 -96.201298 0.446758 BFGS: 17 23:10:04 -96.231050 0.413033 BFGS: 18 23:10:04 -96.256286 0.380616 BFGS: 19 23:10:04 -96.277452 0.349643 BFGS: 20 23:10:04 -96.295117 0.320276 BFGS: 21 23:10:05 -96.309974 0.300019 BFGS: 22 23:10:05 -96.322846 0.327192 BFGS: 23 23:10:05 -96.334643 0.352806 BFGS: 24 23:10:05 -96.346268 0.376728 BFGS: 25 23:10:05 -96.358475 0.398842 BFGS: 26 23:10:06 -96.371769 0.419073 BFGS: 27 23:10:06 -96.386399 0.437370 BFGS: 28 23:10:06 -96.402407 0.453697 BFGS: 29 23:10:06 -96.419682 0.468026 BFGS: 30 23:10:06 -96.438012 0.480336 BFGS: 31 23:10:06 -96.457114 0.490625 BFGS: 32 23:10:07 -96.476682 0.498920 BFGS: 33 23:10:07 -96.496413 0.505287 BFGS: 34 23:10:07 -96.516051 0.509849 BFGS: 35 23:10:07 -96.535409 0.512790 BFGS: 36 23:10:08 -96.554395 0.514323 BFGS: 37 23:10:08 -96.573005 0.514670 BFGS: 38 23:10:08 -96.591316 0.514064 BFGS: 39 23:10:08 -96.609449 0.512734 BFGS: 40 23:10:08 -96.627551 0.510900 BFGS: 41 23:10:09 -96.645751 0.508751 BFGS: 42 23:10:09 -96.664153 0.506429 BFGS: 43 23:10:09 -96.682832 0.504035 BFGS: 44 23:10:09 -96.701830 0.501625 BFGS: 45 23:10:10 -96.721171 0.499228 BFGS: 46 23:10:10 -96.740860 0.496847 BFGS: 47 23:10:10 -96.760888 0.494473 BFGS: 48 23:10:11 -96.781242 0.492087 BFGS: 49 23:10:11 -96.801901 0.489664 BFGS: 50 23:10:11 -96.822841 0.487179 BFGS: 51 23:10:12 -96.844037 0.484604 BFGS: 52 23:10:12 -96.865463 0.481917 BFGS: 53 23:10:12 -96.887094 0.479090 BFGS: 54 23:10:12 -96.908901 0.476101 BFGS: 55 23:10:13 -96.930861 0.472908 BFGS: 56 23:10:13 -96.952953 0.469474 BFGS: 57 23:10:13 -96.975162 0.472058 BFGS: 58 23:10:13 -96.997478 0.484178 BFGS: 59 23:10:14 -97.019896 0.496077 BFGS: 60 23:10:14 -97.042414 0.507797 BFGS: 61 23:10:14 -97.065033 0.519374 BFGS: 62 23:10:14 -97.087758 0.530837 BFGS: 63 23:10:15 -97.110593 0.542208 BFGS: 64 23:10:15 -97.133546 0.553507 BFGS: 65 23:10:15 -97.156624 0.564745 BFGS: 66 23:10:15 -97.179835 0.575929 BFGS: 67 23:10:15 -97.203185 0.587062 BFGS: 68 23:10:15 -97.226683 0.598143 BFGS: 69 23:10:15 -97.250334 0.609165 BFGS: 70 23:10:15 -97.274144 0.620117 BFGS: 71 23:10:15 -97.298118 0.630986 BFGS: 72 23:10:16 -97.322259 0.641755 BFGS: 73 23:10:16 -97.346570 0.652402 BFGS: 74 23:10:16 -97.371052 0.662907 BFGS: 75 23:10:16 -97.395707 0.673243 BFGS: 76 23:10:16 -97.420536 0.683384 BFGS: 77 23:10:16 -97.445538 0.693303 BFGS: 78 23:10:16 -97.470715 0.702970 BFGS: 79 23:10:17 -97.496069 0.712342 BFGS: 80 23:10:17 -97.521600 0.721376 BFGS: 81 23:10:17 -97.547310 0.730026 BFGS: 82 23:10:17 -97.573200 0.738249 BFGS: 83 23:10:17 -97.599274 0.746004 BFGS: 84 23:10:17 -97.625535 0.753252 BFGS: 85 23:10:17 -97.651988 0.759956 BFGS: 86 23:10:18 -97.678640 0.766081 BFGS: 87 23:10:18 -97.705499 0.771589 BFGS: 88 23:10:18 -97.732574 0.776445 BFGS: 89 23:10:18 -97.759876 0.780613 BFGS: 90 23:10:18 -97.787417 0.784051 BFGS: 91 23:10:18 -97.815210 0.786721 BFGS: 92 23:10:18 -97.843267 0.788576 BFGS: 93 23:10:18 -97.871600 0.789572 BFGS: 94 23:10:18 -97.900225 0.789662 BFGS: 95 23:10:18 -97.929154 0.788794 BFGS: 96 23:10:18 -97.958394 0.786911 BFGS: 97 23:10:19 -97.987949 0.783953 BFGS: 98 23:10:19 -98.017817 0.779857 BFGS: 99 23:10:19 -98.047990 0.774554 BFGS: 100 23:10:19 -98.078449 0.767973 BFGS: 101 23:10:19 -98.109169 0.760039 BFGS: 102 23:10:19 -98.140112 0.750673 BFGS: 103 23:10:19 -98.171229 0.739796 BFGS: 104 23:10:19 -98.202460 0.727322 BFGS: 105 23:10:19 -98.233731 0.713165 BFGS: 106 23:10:19 -98.264957 0.697239 BFGS: 107 23:10:19 -98.296040 0.679462 BFGS: 108 23:10:19 -98.326875 0.659760 BFGS: 109 23:10:19 -98.357354 0.638079 BFGS: 110 23:10:19 -98.387368 0.614388 BFGS: 111 23:10:19 -98.416819 0.588703 BFGS: 112 23:10:19 -98.445625 0.561122 BFGS: 113 23:10:19 -98.473737 0.531792 BFGS: 114 23:10:19 -98.501143 0.500932 BFGS: 115 23:10:19 -98.527863 0.503764 BFGS: 116 23:10:20 -98.553962 0.522233 BFGS: 117 23:10:20 -98.579547 0.538434 BFGS: 118 23:10:20 -98.604771 0.552108 BFGS: 119 23:10:20 -98.629824 0.563063 BFGS: 120 23:10:20 -98.654935 0.571132 BFGS: 121 23:10:20 -98.680375 0.576185 BFGS: 122 23:10:20 -98.706462 0.578139 BFGS: 123 23:10:20 -98.733575 0.576926 BFGS: 124 23:10:20 -98.762173 0.572453 BFGS: 125 23:10:20 -98.792839 0.564578 BFGS: 126 23:10:20 -98.826345 0.553043 BFGS: 127 23:10:20 -98.863790 0.537377 BFGS: 128 23:10:20 -98.906853 0.516631 BFGS: 129 23:10:20 -98.958323 0.488704 BFGS: 130 23:10:20 -99.011420 0.456300 BFGS: 131 23:10:20 -99.055254 0.426569 BFGS: 132 23:10:21 -99.093839 0.398238 BFGS: 133 23:10:21 -99.129141 0.370864 BFGS: 134 23:10:21 -99.162243 0.344386 BFGS: 135 23:10:21 -99.193807 0.331535 BFGS: 136 23:10:21 -99.224272 0.328932 BFGS: 137 23:10:21 -99.253917 0.324125 BFGS: 138 23:10:21 -99.282897 0.317452 BFGS: 139 23:10:21 -99.311297 0.309214 BFGS: 140 23:10:21 -99.339161 0.299694 BFGS: 141 23:10:21 -99.366515 0.289164 BFGS: 142 23:10:21 -99.393376 0.277901 BFGS: 143 23:10:21 -99.419768 0.266168 BFGS: 144 23:10:21 -99.445719 0.254217 BFGS: 145 23:10:21 -99.471264 0.242302 BFGS: 146 23:10:21 -99.496442 0.230690 BFGS: 147 23:10:21 -99.521290 0.219606 BFGS: 148 23:10:21 -99.545822 0.209213 BFGS: 149 23:10:21 -99.570014 0.199596 BFGS: 150 23:10:22 -99.593781 0.190734 BFGS: 151 23:10:22 -99.616971 0.182487 BFGS: 152 23:10:22 -99.639356 0.179823 BFGS: 153 23:10:22 -99.660649 0.175062 BFGS: 154 23:10:22 -99.680528 0.167618 BFGS: 155 23:10:22 -99.698695 0.157502 BFGS: 156 23:10:22 -99.714880 0.144547 BFGS: 157 23:10:22 -99.728851 0.137416 BFGS: 158 23:10:22 -99.740520 0.133447 BFGS: 159 23:10:22 -99.749945 0.126776 BFGS: 160 23:10:22 -99.757328 0.122553 BFGS: 161 23:10:22 -99.762336 0.131217 BFGS: 162 23:10:22 -99.766035 0.134758 BFGS: 163 23:10:22 -99.769346 0.132918 BFGS: 164 23:10:23 -99.772658 0.124111 BFGS: 165 23:10:23 -99.775362 0.110771 BFGS: 166 23:10:23 -99.778197 0.109303 BFGS: 167 23:10:23 -99.781326 0.090557 BFGS: 168 23:10:23 -99.784787 0.084159 BFGS: 169 23:10:23 -99.788231 0.084898 BFGS: 170 23:10:23 -99.791001 0.085484 BFGS: 171 23:10:23 -99.793914 0.085545 BFGS: 172 23:10:24 -99.798062 0.090373 BFGS: 173 23:10:24 -99.803085 0.098223 BFGS: 174 23:10:24 -99.809174 0.102711 BFGS: 175 23:10:24 -99.816225 0.104346 BFGS: 176 23:10:24 -99.824026 0.103341 BFGS: 177 23:10:24 -99.831229 0.103643 BFGS: 178 23:10:24 -99.838085 0.106762 BFGS: 179 23:10:25 -99.844727 0.118005 BFGS: 180 23:10:25 -99.851197 0.127500 BFGS: 181 23:10:25 -99.857492 0.133095 BFGS: 182 23:10:25 -99.863582 0.135309 BFGS: 183 23:10:25 -99.869423 0.134540 BFGS: 184 23:10:25 -99.874963 0.131073 BFGS: 185 23:10:26 -99.880140 0.125063 BFGS: 186 23:10:26 -99.884885 0.116504 BFGS: 187 23:10:26 -99.889112 0.105173 BFGS: 188 23:10:26 -99.892715 0.090521 BFGS: 189 23:10:26 -99.895546 0.071420 BFGS: 190 23:10:26 -99.897371 0.045240 BFGS: 191 23:10:26 -99.897892 0.029674 BFGS: 192 23:10:26 -99.898199 0.020316 BFGS: 193 23:10:27 -99.898505 0.014159 BFGS: 194 23:10:27 -99.898596 0.011154 BFGS: 195 23:10:27 -99.898650 0.007789 BFGS: 196 23:10:27 -99.898691 0.004373 BFGS: 197 23:10:27 -99.898715 0.002155 BFGS: 198 23:10:27 -99.898721 0.001491 BFGS: 199 23:10:27 -99.898722 0.001032 BFGS: 200 23:10:27 -99.898723 0.000541 BFGS: 201 23:10:27 -99.898723 0.000297 BFGS: 202 23:10:27 -99.898723 0.000171 BFGS: 203 23:10:27 -99.898723 0.000093 BFGS: 204 23:10:27 -99.898723 0.000048 BFGS: 205 23:10:28 -99.898723 0.000015 BFGS: 206 23:10:28 -99.898723 0.000005 BFGS: 207 23:10:28 -99.898723 0.000002 BFGS: 208 23:10:28 -99.898723 0.000001 BFGS: 209 23:10:28 -99.898723 0.000000 BFGS: 210 23:10:28 -99.898723 0.000000 BFGS: 211 23:10:28 -99.898723 0.000000 Minimization converged after 211 steps. Maximum force component: 7.631555420375623e-09 eV/Angstrom Maximum stress component: 2.5490446560783455e-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 3.52845748e-35 0.00000000e+00] [3.10375889e-01 7.63560723e-35 5.00000000e-01] [1.89624111e-01 5.00000000e-01 0.00000000e+00] [8.10375889e-01 5.00000000e-01 5.00000000e-01] [3.10375889e-01 0.00000000e+00 1.54046018e-33] [6.89624111e-01 0.00000000e+00 5.00000000e-01] [8.10375889e-01 5.00000000e-01 1.54144930e-33] [1.89624111e-01 5.00000000e-01 5.00000000e-01] [3.01027429e-36 8.06974118e-01 7.24543669e-03] [0.00000000e+00 1.93025882e-01 5.07245437e-01] [1.86430505e-36 8.06974118e-01 4.92754563e-01] [0.00000000e+00 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] [1.19392782e-37 5.49010447e-01 2.50000000e-01] [6.35134291e-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([[7.646020737513821, 7.319743085834438e-37, 0.0], [5.42494846494104e-37, 7.559134486928836, 0.0], [0.0, 0.0, 8.12211486778485]]) forces = [[-5.92360650e-09 -5.67082921e-46 -4.00451180e-31] [ 5.92360650e-09 9.31735262e-32 -4.00451180e-31] [-5.92360650e-09 -5.67082921e-46 -2.00225590e-31] [ 5.92360650e-09 9.31735262e-32 -4.00451180e-31] [ 5.92360650e-09 1.86347052e-31 0.00000000e+00] [-5.92360650e-09 -1.39760289e-31 4.00451180e-31] [ 5.92360650e-09 1.86347052e-31 2.00225590e-31] [-5.92360650e-09 -1.86347052e-31 4.00451180e-31] [-4.37786743e-46 -6.10012959e-09 -2.99740141e-09] [ 4.37786743e-46 6.10012959e-09 -2.99740141e-09] [-4.37786743e-46 -6.10012959e-09 2.99740141e-09] [ 4.37786743e-46 6.10012959e-09 2.99740141e-09] [-4.37786743e-46 -6.10012959e-09 -2.99740141e-09] [ 4.37786743e-46 6.10012959e-09 -2.99740141e-09] [-4.37786743e-46 -6.10012959e-09 2.99740141e-09] [ 4.37786743e-46 6.10012959e-09 2.99740141e-09] [-1.67637072e-09 7.63155542e-09 0.00000000e+00] [ 1.67637072e-09 -7.63155542e-09 1.50169193e-31] [ 1.67637072e-09 7.63155542e-09 0.00000000e+00] [-1.67637072e-09 -7.63155542e-09 -1.50169193e-31] [-1.67637072e-09 7.63155542e-09 0.00000000e+00] [ 1.67637072e-09 -7.63155542e-09 5.00563976e-32] [ 1.67637072e-09 7.63155542e-09 0.00000000e+00] [-1.67637072e-09 -7.63155542e-09 0.00000000e+00] [-2.16455428e-46 -3.01609443e-09 0.00000000e+00] [ 2.16455428e-46 3.01609443e-09 1.00112795e-31] [-2.16455428e-46 -3.01609443e-09 0.00000000e+00] [ 2.16455428e-46 3.01609443e-09 3.00338385e-31]] stress = [-8.26697506e-11 2.54904466e-10 -2.48696223e-11 0.00000000e+00 0.00000000e+00 -5.33154310e-35] energy per atom = -3.5678115394962124 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0