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 17:01:32 -95.123628 0.9909 BFGS: 1 17:01:34 -95.199391 0.9831 BFGS: 2 17:01:34 -95.367789 0.9560 BFGS: 3 17:01:35 -95.460165 0.9278 BFGS: 4 17:01:35 -95.528225 0.8961 BFGS: 5 17:01:35 -95.592773 0.8614 BFGS: 6 17:01:35 -95.658375 0.8246 BFGS: 7 17:01:35 -95.724969 0.7866 BFGS: 8 17:01:35 -95.791435 0.7478 BFGS: 9 17:01:35 -95.856488 0.7087 BFGS: 10 17:01:35 -95.918945 0.6695 BFGS: 11 17:01:35 -95.977837 0.6307 BFGS: 12 17:01:35 -96.032438 0.5923 BFGS: 13 17:01:36 -96.082264 0.5546 BFGS: 14 17:01:36 -96.127045 0.5176 BFGS: 15 17:01:36 -96.166699 0.4817 BFGS: 16 17:01:36 -96.201298 0.4468 BFGS: 17 17:01:36 -96.231050 0.4130 BFGS: 18 17:01:36 -96.256286 0.3806 BFGS: 19 17:01:36 -96.277452 0.3496 BFGS: 20 17:01:36 -96.295117 0.3203 BFGS: 21 17:01:36 -96.309974 0.3000 BFGS: 22 17:01:36 -96.322846 0.3272 BFGS: 23 17:01:37 -96.334643 0.3528 BFGS: 24 17:01:37 -96.346268 0.3767 BFGS: 25 17:01:37 -96.358475 0.3988 BFGS: 26 17:01:37 -96.371769 0.4191 BFGS: 27 17:01:37 -96.386399 0.4374 BFGS: 28 17:01:38 -96.402407 0.4537 BFGS: 29 17:01:38 -96.419682 0.4680 BFGS: 30 17:01:38 -96.438012 0.4803 BFGS: 31 17:01:38 -96.457114 0.4906 BFGS: 32 17:01:38 -96.476682 0.4989 BFGS: 33 17:01:39 -96.496413 0.5053 BFGS: 34 17:01:39 -96.516051 0.5098 BFGS: 35 17:01:39 -96.535409 0.5128 BFGS: 36 17:01:39 -96.554395 0.5143 BFGS: 37 17:01:39 -96.573005 0.5147 BFGS: 38 17:01:39 -96.591316 0.5141 BFGS: 39 17:01:39 -96.609449 0.5127 BFGS: 40 17:01:40 -96.627551 0.5109 BFGS: 41 17:01:40 -96.645751 0.5088 BFGS: 42 17:01:40 -96.664153 0.5064 BFGS: 43 17:01:41 -96.682832 0.5040 BFGS: 44 17:01:41 -96.701830 0.5016 BFGS: 45 17:01:41 -96.721171 0.4992 BFGS: 46 17:01:42 -96.740860 0.4968 BFGS: 47 17:01:42 -96.760888 0.4945 BFGS: 48 17:01:42 -96.781242 0.4921 BFGS: 49 17:01:42 -96.801901 0.4897 BFGS: 50 17:01:42 -96.822841 0.4872 BFGS: 51 17:01:42 -96.844037 0.4846 BFGS: 52 17:01:43 -96.865464 0.4819 BFGS: 53 17:01:43 -96.887094 0.4791 BFGS: 54 17:01:43 -96.908901 0.4761 BFGS: 55 17:01:44 -96.930861 0.4729 BFGS: 56 17:01:44 -96.952953 0.4695 BFGS: 57 17:01:44 -96.975162 0.4721 BFGS: 58 17:01:45 -96.997478 0.4842 BFGS: 59 17:01:45 -97.019896 0.4961 BFGS: 60 17:01:45 -97.042414 0.5078 BFGS: 61 17:01:46 -97.065033 0.5194 BFGS: 62 17:01:46 -97.087758 0.5308 BFGS: 63 17:01:46 -97.110593 0.5422 BFGS: 64 17:01:46 -97.133546 0.5535 BFGS: 65 17:01:47 -97.156624 0.5647 BFGS: 66 17:01:47 -97.179835 0.5759 BFGS: 67 17:01:47 -97.203185 0.5871 BFGS: 68 17:01:47 -97.226683 0.5981 BFGS: 69 17:01:48 -97.250334 0.6092 BFGS: 70 17:01:48 -97.274145 0.6201 BFGS: 71 17:01:48 -97.298118 0.6310 BFGS: 72 17:01:49 -97.322259 0.6418 BFGS: 73 17:01:49 -97.346570 0.6524 BFGS: 74 17:01:49 -97.371052 0.6629 BFGS: 75 17:01:50 -97.395707 0.6732 BFGS: 76 17:01:50 -97.420536 0.6834 BFGS: 77 17:01:50 -97.445538 0.6933 BFGS: 78 17:01:51 -97.470716 0.7030 BFGS: 79 17:01:51 -97.496069 0.7123 BFGS: 80 17:01:51 -97.521600 0.7214 BFGS: 81 17:01:52 -97.547310 0.7300 BFGS: 82 17:01:52 -97.573201 0.7382 BFGS: 83 17:01:52 -97.599274 0.7460 BFGS: 84 17:01:53 -97.625535 0.7533 BFGS: 85 17:01:53 -97.651989 0.7600 BFGS: 86 17:01:53 -97.678640 0.7661 BFGS: 87 17:01:53 -97.705499 0.7716 BFGS: 88 17:01:54 -97.732574 0.7764 BFGS: 89 17:01:54 -97.759876 0.7806 BFGS: 90 17:01:54 -97.787417 0.7841 BFGS: 91 17:01:55 -97.815210 0.7867 BFGS: 92 17:01:55 -97.843267 0.7886 BFGS: 93 17:01:56 -97.871601 0.7896 BFGS: 94 17:01:56 -97.900226 0.7897 BFGS: 95 17:01:56 -97.929154 0.7888 BFGS: 96 17:01:56 -97.958394 0.7869 BFGS: 97 17:01:57 -97.987949 0.7840 BFGS: 98 17:01:57 -98.017818 0.7799 BFGS: 99 17:01:57 -98.047990 0.7746 BFGS: 100 17:01:58 -98.078449 0.7680 BFGS: 101 17:01:58 -98.109169 0.7600 BFGS: 102 17:01:58 -98.140112 0.7507 BFGS: 103 17:01:59 -98.171229 0.7398 BFGS: 104 17:01:59 -98.202460 0.7273 BFGS: 105 17:01:59 -98.233731 0.7132 BFGS: 106 17:01:59 -98.264957 0.6972 BFGS: 107 17:01:59 -98.296040 0.6795 BFGS: 108 17:01:59 -98.326875 0.6598 BFGS: 109 17:01:59 -98.357354 0.6381 BFGS: 110 17:01:59 -98.387368 0.6144 BFGS: 111 17:01:59 -98.416819 0.5887 BFGS: 112 17:01:59 -98.445625 0.5611 BFGS: 113 17:02:00 -98.473737 0.5318 BFGS: 114 17:02:00 -98.501143 0.5009 BFGS: 115 17:02:00 -98.527863 0.5038 BFGS: 116 17:02:00 -98.553962 0.5222 BFGS: 117 17:02:01 -98.579547 0.5384 BFGS: 118 17:02:01 -98.604771 0.5521 BFGS: 119 17:02:01 -98.629824 0.5631 BFGS: 120 17:02:02 -98.654935 0.5711 BFGS: 121 17:02:02 -98.680375 0.5762 BFGS: 122 17:02:02 -98.706462 0.5781 BFGS: 123 17:02:02 -98.733575 0.5769 BFGS: 124 17:02:03 -98.762173 0.5725 BFGS: 125 17:02:03 -98.792839 0.5646 BFGS: 126 17:02:03 -98.826345 0.5530 BFGS: 127 17:02:03 -98.863790 0.5374 BFGS: 128 17:02:04 -98.906853 0.5166 BFGS: 129 17:02:04 -98.958323 0.4887 BFGS: 130 17:02:04 -99.011420 0.4563 BFGS: 131 17:02:05 -99.055254 0.4266 BFGS: 132 17:02:05 -99.093839 0.3982 BFGS: 133 17:02:05 -99.129141 0.3709 BFGS: 134 17:02:06 -99.162243 0.3444 BFGS: 135 17:02:06 -99.193807 0.3315 BFGS: 136 17:02:06 -99.224272 0.3289 BFGS: 137 17:02:07 -99.253917 0.3241 BFGS: 138 17:02:07 -99.282897 0.3175 BFGS: 139 17:02:07 -99.311297 0.3092 BFGS: 140 17:02:08 -99.339161 0.2997 BFGS: 141 17:02:08 -99.366514 0.2892 BFGS: 142 17:02:08 -99.393376 0.2779 BFGS: 143 17:02:08 -99.419768 0.2662 BFGS: 144 17:02:09 -99.445719 0.2542 BFGS: 145 17:02:09 -99.471264 0.2423 BFGS: 146 17:02:09 -99.496442 0.2307 BFGS: 147 17:02:09 -99.521290 0.2196 BFGS: 148 17:02:10 -99.545822 0.2092 BFGS: 149 17:02:10 -99.570014 0.1996 BFGS: 150 17:02:10 -99.593781 0.1907 BFGS: 151 17:02:11 -99.616971 0.1825 BFGS: 152 17:02:11 -99.639356 0.1798 BFGS: 153 17:02:11 -99.660649 0.1751 BFGS: 154 17:02:12 -99.680528 0.1676 BFGS: 155 17:02:12 -99.698695 0.1575 BFGS: 156 17:02:12 -99.714880 0.1445 BFGS: 157 17:02:12 -99.728851 0.1374 BFGS: 158 17:02:12 -99.740520 0.1334 BFGS: 159 17:02:12 -99.749945 0.1268 BFGS: 160 17:02:12 -99.757328 0.1226 BFGS: 161 17:02:13 -99.762336 0.1312 BFGS: 162 17:02:13 -99.766035 0.1348 BFGS: 163 17:02:13 -99.769346 0.1329 BFGS: 164 17:02:13 -99.772658 0.1241 BFGS: 165 17:02:13 -99.775362 0.1108 BFGS: 166 17:02:13 -99.778197 0.1093 BFGS: 167 17:02:13 -99.781326 0.0906 BFGS: 168 17:02:13 -99.784787 0.0842 BFGS: 169 17:02:13 -99.788231 0.0849 BFGS: 170 17:02:13 -99.791001 0.0855 BFGS: 171 17:02:13 -99.793914 0.0855 BFGS: 172 17:02:13 -99.798062 0.0904 BFGS: 173 17:02:13 -99.803085 0.0982 BFGS: 174 17:02:13 -99.809174 0.1027 BFGS: 175 17:02:13 -99.816225 0.1043 BFGS: 176 17:02:13 -99.824026 0.1033 BFGS: 177 17:02:13 -99.831228 0.1036 BFGS: 178 17:02:14 -99.838085 0.1068 BFGS: 179 17:02:14 -99.844727 0.1180 BFGS: 180 17:02:14 -99.851197 0.1275 BFGS: 181 17:02:14 -99.857492 0.1331 BFGS: 182 17:02:14 -99.863582 0.1353 BFGS: 183 17:02:14 -99.869423 0.1345 BFGS: 184 17:02:14 -99.874963 0.1311 BFGS: 185 17:02:14 -99.880140 0.1251 BFGS: 186 17:02:14 -99.884885 0.1165 BFGS: 187 17:02:14 -99.889112 0.1052 BFGS: 188 17:02:14 -99.892715 0.0905 BFGS: 189 17:02:14 -99.895546 0.0714 BFGS: 190 17:02:14 -99.897371 0.0452 BFGS: 191 17:02:14 -99.897892 0.0297 BFGS: 192 17:02:14 -99.898199 0.0203 BFGS: 193 17:02:14 -99.898505 0.0142 BFGS: 194 17:02:15 -99.898596 0.0112 BFGS: 195 17:02:15 -99.898650 0.0078 BFGS: 196 17:02:15 -99.898691 0.0044 BFGS: 197 17:02:15 -99.898715 0.0022 BFGS: 198 17:02:15 -99.898721 0.0015 BFGS: 199 17:02:15 -99.898722 0.0010 BFGS: 200 17:02:15 -99.898723 0.0005 BFGS: 201 17:02:15 -99.898723 0.0003 BFGS: 202 17:02:15 -99.898723 0.0002 BFGS: 203 17:02:15 -99.898723 0.0001 BFGS: 204 17:02:15 -99.898723 0.0000 BFGS: 205 17:02:16 -99.898723 0.0000 BFGS: 206 17:02:16 -99.898723 0.0000 BFGS: 207 17:02:16 -99.898723 0.0000 BFGS: 208 17:02:16 -99.898723 0.0000 BFGS: 209 17:02:16 -99.898723 0.0000 BFGS: 210 17:02:16 -99.898723 0.0000 BFGS: 211 17:02:16 -99.898723 0.0000 Minimization converged after 211 steps. Maximum force component: 7.631529072094427e-09 eV/Angstrom Maximum stress component: 2.549044476247806e-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 1.92632300e-35 0.00000000e+00] [3.10375889e-01 8.99253178e-36 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 8.51705350e-36] [6.89624111e-01 3.94966102e-35 5.00000000e-01] [8.10375889e-01 5.00000000e-01 1.15051510e-36] [1.89624111e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.06974118e-01 7.24543669e-03] [0.00000000e+00 1.93025882e-01 5.07245437e-01] [0.00000000e+00 8.06974118e-01 4.92754563e-01] [8.58112311e-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] [0.00000000e+00 5.49010447e-01 2.50000000e-01] [0.00000000e+00 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([[7.646020737513815, -2.2090108160616944e-37, 0.0], [-5.656894137378722e-36, 7.559134486928883, 0.0], [0.0, 0.0, 8.12211486778484]]) forces = [[-5.92356432e-09 1.71137617e-46 -4.00451180e-31] [ 5.92356432e-09 -1.71137617e-46 0.00000000e+00] [-5.92356432e-09 1.71137617e-46 -2.00225590e-31] [ 5.92356432e-09 -1.71137617e-46 0.00000000e+00] [ 5.92356432e-09 -1.71137617e-46 4.00451180e-31] [-5.92356432e-09 1.71137617e-46 0.00000000e+00] [ 5.92356432e-09 -1.71137617e-46 2.00225590e-31] [-5.92356432e-09 1.71137617e-46 0.00000000e+00] [ 4.56502459e-45 -6.10010263e-09 -2.99741080e-09] [-4.56502459e-45 6.10010263e-09 -2.99741080e-09] [ 4.56502459e-45 -6.10010263e-09 2.99741080e-09] [-4.56502459e-45 6.10010263e-09 2.99741080e-09] [ 4.56502459e-45 -6.10010263e-09 -2.99741080e-09] [-4.56502459e-45 6.10010263e-09 -2.99741080e-09] [ 4.56502459e-45 -6.10010263e-09 2.99741080e-09] [-4.56502459e-45 6.10010263e-09 2.99741080e-09] [-1.67639278e-09 7.63152907e-09 0.00000000e+00] [ 1.67639278e-09 -7.63152907e-09 2.50281988e-31] [ 1.67639278e-09 7.63152907e-09 -4.00451180e-31] [-1.67639278e-09 -7.63152907e-09 -1.81454441e-31] [-1.67639278e-09 7.63152907e-09 0.00000000e+00] [ 1.67639278e-09 -7.63152907e-09 1.68940342e-31] [ 1.67639278e-09 7.63152907e-09 -8.00902361e-31] [-1.67639278e-09 -7.63152907e-09 -2.00225590e-31] [ 2.25710952e-45 -3.01610636e-09 0.00000000e+00] [-2.25710952e-45 3.01610636e-09 3.50394783e-31] [ 2.25710952e-45 -3.01610636e-09 0.00000000e+00] [-2.25710952e-45 3.01610636e-09 2.00225590e-31]] stress = [-8.26695139e-11 2.54904448e-10 -2.48703478e-11 0.00000000e+00 0.00000000e+00 -1.06630862e-34] energy per atom = -3.5678115394962098 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0