element(s): ['Al', 'Mg'] AFLOW prototype label: A12B17_cI58_217_g_acg Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5255', '0.67239686', '0.090442832', '0.72399288', '0.35667725', '0.95944082'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0.09044283 0.09044283 0.72399288] [0. 0. 0. ] [0.17239686 0.17239686 0.17239686] [0.35667725 0.35667725 0.95944082]] spacegroup = 217 cell = [[10.5255, 0, 0], [0, 10.5255, 0], [0, 0, 10.5255]] ========================================= Step Time Energy fmax BFGS: 0 14:15:55 -160.797753 4.2740 BFGS: 1 14:15:56 -165.173061 4.2979 BFGS: 2 14:15:56 -169.909150 4.2727 BFGS: 3 14:15:56 -174.643890 4.1676 BFGS: 4 14:15:57 -178.849995 3.9717 BFGS: 5 14:15:57 -182.299730 3.7227 BFGS: 6 14:15:57 -185.225611 3.4679 BFGS: 7 14:15:58 -187.839001 3.2183 BFGS: 8 14:15:58 -190.075781 2.9621 BFGS: 9 14:15:58 -191.697000 2.6965 BFGS: 10 14:15:58 -192.643170 2.4509 BFGS: 11 14:15:59 -193.214428 2.2691 BFGS: 12 14:15:59 -193.696257 2.1477 BFGS: 13 14:15:59 -194.176279 2.0640 BFGS: 14 14:15:59 -194.667987 2.0080 BFGS: 15 14:15:59 -195.168459 1.9622 BFGS: 16 14:15:59 -195.674884 1.9270 BFGS: 17 14:15:59 -196.183835 1.8998 BFGS: 18 14:15:59 -196.692395 1.8788 BFGS: 19 14:15:59 -197.198106 1.8623 BFGS: 20 14:16:00 -197.699130 1.8498 BFGS: 21 14:16:00 -198.194113 1.8401 BFGS: 22 14:16:00 -198.682181 1.8328 BFGS: 23 14:16:00 -199.162893 1.8275 BFGS: 24 14:16:00 -199.636095 1.8269 BFGS: 25 14:16:00 -200.101906 1.8340 BFGS: 26 14:16:00 -200.560606 1.8380 BFGS: 27 14:16:00 -201.012586 1.8393 BFGS: 28 14:16:00 -201.458300 1.8385 BFGS: 29 14:16:00 -201.898222 1.8360 BFGS: 30 14:16:00 -202.332822 1.8319 BFGS: 31 14:16:00 -202.762548 1.8264 BFGS: 32 14:16:00 -203.187804 1.8218 BFGS: 33 14:16:00 -203.608945 1.8232 BFGS: 34 14:16:00 -204.026278 1.8246 BFGS: 35 14:16:01 -204.440060 1.8261 BFGS: 36 14:16:01 -204.850502 1.8276 BFGS: 37 14:16:01 -205.257768 1.8291 BFGS: 38 14:16:01 -205.661985 1.8305 BFGS: 39 14:16:01 -206.063243 1.8319 BFGS: 40 14:16:01 -206.461602 1.8331 BFGS: 41 14:16:01 -206.857146 1.8388 BFGS: 42 14:16:01 -207.250170 1.8399 BFGS: 43 14:16:01 -207.640378 1.8407 BFGS: 44 14:16:01 -208.028099 1.8437 BFGS: 45 14:16:01 -208.413090 1.8449 BFGS: 46 14:16:01 -208.795208 1.8452 BFGS: 47 14:16:01 -209.174535 1.8455 BFGS: 48 14:16:01 -209.551075 1.8456 BFGS: 49 14:16:02 -209.924850 1.8457 BFGS: 50 14:16:02 -210.295907 1.8457 BFGS: 51 14:16:02 -210.664317 1.8456 BFGS: 52 14:16:02 -211.030171 1.8455 BFGS: 53 14:16:02 -211.393610 1.8456 BFGS: 54 14:16:02 -211.754734 1.8454 BFGS: 55 14:16:02 -212.113725 1.8452 BFGS: 56 14:16:02 -212.470755 1.8450 BFGS: 57 14:16:02 -212.826011 1.8448 BFGS: 58 14:16:03 -213.179695 1.8454 BFGS: 59 14:16:03 -213.532115 1.8461 BFGS: 60 14:16:03 -213.883375 1.8461 BFGS: 61 14:16:03 -214.233695 1.8461 BFGS: 62 14:16:04 -214.583269 1.8462 BFGS: 63 14:16:04 -214.932920 1.8685 BFGS: 64 14:16:04 -215.281700 1.8969 BFGS: 65 14:16:04 -215.630450 1.9245 BFGS: 66 14:16:04 -215.979235 1.9516 BFGS: 67 14:16:05 -216.328140 1.9782 BFGS: 68 14:16:05 -216.677251 2.0043 BFGS: 69 14:16:05 -217.026658 2.0301 BFGS: 70 14:16:05 -217.376446 2.0555 BFGS: 71 14:16:05 -217.726684 2.0805 BFGS: 72 14:16:05 -218.077440 2.1054 BFGS: 73 14:16:06 -218.428771 2.1299 BFGS: 74 14:16:06 -218.780729 2.1543 BFGS: 75 14:16:06 -219.133353 2.1785 BFGS: 76 14:16:07 -219.486678 2.2025 BFGS: 77 14:16:07 -219.840726 2.2264 BFGS: 78 14:16:07 -220.195529 2.2502 BFGS: 79 14:16:08 -220.551081 2.2737 BFGS: 80 14:16:08 -220.907369 2.2973 BFGS: 81 14:16:08 -221.264420 2.3207 BFGS: 82 14:16:09 -221.622423 2.3441 BFGS: 83 14:16:09 -221.980987 2.3675 BFGS: 84 14:16:09 -222.340296 2.3907 BFGS: 85 14:16:10 -222.700406 2.4140 BFGS: 86 14:16:10 -223.061089 2.4371 BFGS: 87 14:16:11 -223.422464 2.4601 BFGS: 88 14:16:11 -223.784493 2.4830 BFGS: 89 14:16:11 -224.147144 2.5058 BFGS: 90 14:16:11 -224.510425 2.5285 BFGS: 91 14:16:12 -224.874218 2.5510 BFGS: 92 14:16:12 -225.238563 2.5735 BFGS: 93 14:16:12 -225.603426 2.5958 BFGS: 94 14:16:13 -225.968775 2.6180 BFGS: 95 14:16:13 -226.334578 2.6400 BFGS: 96 14:16:13 -226.700994 2.6619 BFGS: 97 14:16:14 -227.067703 2.6837 BFGS: 98 14:16:14 -227.434757 2.7054 BFGS: 99 14:16:15 -227.802147 2.7268 BFGS: 100 14:16:15 -228.169842 2.7481 BFGS: 101 14:16:16 -228.537785 2.7692 BFGS: 102 14:16:16 -228.905948 2.7902 BFGS: 103 14:16:17 -229.274293 2.8109 BFGS: 104 14:16:17 -229.642783 2.8314 BFGS: 105 14:16:17 -230.011370 2.8516 BFGS: 106 14:16:18 -230.380216 2.8717 BFGS: 107 14:16:18 -230.748936 2.8920 BFGS: 108 14:16:19 -231.117514 2.9132 BFGS: 109 14:16:19 -231.486334 2.9341 BFGS: 110 14:16:19 -231.855492 2.9547 BFGS: 111 14:16:20 -232.224940 2.9753 BFGS: 112 14:16:20 -232.594800 2.9954 BFGS: 113 14:16:21 -232.965177 3.0155 BFGS: 114 14:16:21 -233.335602 3.0362 BFGS: 115 14:16:22 -233.706103 3.0559 BFGS: 116 14:16:22 -234.076688 3.0753 BFGS: 117 14:16:22 -234.447334 3.0945 BFGS: 118 14:16:23 -234.818018 3.1135 BFGS: 119 14:16:23 -235.189293 3.1322 BFGS: 120 14:16:23 -235.559881 3.1496 BFGS: 121 14:16:24 -235.930416 3.1682 BFGS: 122 14:16:24 -236.301672 3.1868 BFGS: 123 14:16:24 -236.672288 3.2057 BFGS: 124 14:16:25 -237.043318 3.2252 BFGS: 125 14:16:25 -237.414385 3.2432 BFGS: 126 14:16:25 -237.785538 3.2609 BFGS: 127 14:16:26 -238.156718 3.2782 BFGS: 128 14:16:26 -238.527878 3.2953 BFGS: 129 14:16:26 -238.898997 3.3121 BFGS: 130 14:16:27 -239.270073 3.3286 BFGS: 131 14:16:27 -239.641085 3.3447 BFGS: 132 14:16:28 -240.012014 3.3605 BFGS: 133 14:16:28 -240.382842 3.3761 BFGS: 134 14:16:28 -240.753747 3.3912 BFGS: 135 14:16:29 -241.124439 3.4064 BFGS: 136 14:16:29 -241.494983 3.4211 BFGS: 137 14:16:29 -241.865367 3.4354 BFGS: 138 14:16:30 -242.235712 3.4493 BFGS: 139 14:16:30 -242.606015 3.4631 BFGS: 140 14:16:31 -242.976149 3.4765 BFGS: 141 14:16:31 -243.346005 3.4895 BFGS: 142 14:16:31 -243.715527 3.5020 BFGS: 143 14:16:32 -244.084709 3.5141 BFGS: 144 14:16:32 -244.453520 3.5257 BFGS: 145 14:16:32 -244.821861 3.5367 BFGS: 146 14:16:32 -245.189819 3.5471 BFGS: 147 14:16:33 -245.557226 3.5570 BFGS: 148 14:16:33 -245.923839 3.5664 BFGS: 149 14:16:33 -246.289671 3.5750 BFGS: 150 14:16:34 -246.654704 3.5828 BFGS: 151 14:16:34 -247.018817 3.5898 BFGS: 152 14:16:34 -247.381884 3.5958 BFGS: 153 14:16:34 -247.743772 3.6008 BFGS: 154 14:16:35 -248.104339 3.6047 BFGS: 155 14:16:35 -248.463438 3.6075 BFGS: 156 14:16:35 -248.820915 3.6091 BFGS: 157 14:16:36 -249.176608 3.6093 BFGS: 158 14:16:36 -249.530352 3.6080 BFGS: 159 14:16:37 -249.881978 3.6053 BFGS: 160 14:16:37 -250.231316 3.6009 BFGS: 161 14:16:38 -250.578197 3.5947 BFGS: 162 14:16:38 -250.922456 3.5866 BFGS: 163 14:16:38 -251.263935 3.5764 BFGS: 164 14:16:39 -251.602487 3.5641 BFGS: 165 14:16:39 -251.937981 3.5494 BFGS: 166 14:16:40 -252.270303 3.5322 BFGS: 167 14:16:40 -252.599367 3.5123 BFGS: 168 14:16:40 -252.925113 3.4895 BFGS: 169 14:16:41 -253.247518 3.4637 BFGS: 170 14:16:41 -253.566597 3.4346 BFGS: 171 14:16:42 -253.882414 3.4019 BFGS: 172 14:16:42 -254.195113 3.3657 BFGS: 173 14:16:43 -254.504780 3.3255 BFGS: 174 14:16:43 -254.811714 3.2810 BFGS: 175 14:16:44 -255.116282 3.2324 BFGS: 176 14:16:44 -255.418662 3.1787 BFGS: 177 14:16:44 -255.719454 3.1199 BFGS: 178 14:16:45 -256.019189 3.0557 BFGS: 179 14:16:45 -256.318682 2.9857 BFGS: 180 14:16:45 -256.618317 2.9097 BFGS: 181 14:16:46 -256.919397 2.8270 BFGS: 182 14:16:46 -257.222606 2.7635 BFGS: 183 14:16:47 -257.529441 2.7895 BFGS: 184 14:16:47 -257.841364 2.8106 BFGS: 185 14:16:48 -258.160126 2.8260 BFGS: 186 14:16:48 -258.487864 2.8347 BFGS: 187 14:16:48 -258.827135 2.8352 BFGS: 188 14:16:49 -259.181360 2.8254 BFGS: 189 14:16:49 -259.554486 2.8041 BFGS: 190 14:16:50 -259.952815 2.7672 BFGS: 191 14:16:50 -260.384894 2.7099 BFGS: 192 14:16:51 -260.864013 2.6235 BFGS: 193 14:16:51 -261.413390 2.4917 BFGS: 194 14:16:52 -262.082225 2.2745 BFGS: 195 14:16:52 -262.744763 1.9753 BFGS: 196 14:16:52 -263.335293 1.6202 BFGS: 197 14:16:53 -263.902937 1.2830 BFGS: 198 14:16:53 -264.207629 1.1552 BFGS: 199 14:16:53 -264.434559 1.0254 BFGS: 200 14:16:54 -264.624278 0.8961 BFGS: 201 14:16:54 -264.788780 0.7685 BFGS: 202 14:16:55 -264.932694 0.6423 BFGS: 203 14:16:55 -265.058072 0.5752 BFGS: 204 14:16:56 -265.165933 0.5394 BFGS: 205 14:16:56 -265.256844 0.4941 BFGS: 206 14:16:56 -265.331190 0.4385 BFGS: 207 14:16:57 -265.389311 0.3705 BFGS: 208 14:16:57 -265.431768 0.2836 BFGS: 209 14:16:58 -265.458023 0.2238 BFGS: 210 14:16:58 -265.474465 0.1876 BFGS: 211 14:16:58 -265.500635 0.1150 BFGS: 212 14:16:58 -265.511018 0.0699 BFGS: 213 14:16:59 -265.513960 0.0420 BFGS: 214 14:16:59 -265.514672 0.0293 BFGS: 215 14:16:59 -265.515295 0.0213 BFGS: 216 14:17:00 -265.515639 0.0103 BFGS: 217 14:17:00 -265.515730 0.0084 BFGS: 218 14:17:01 -265.515745 0.0057 BFGS: 219 14:17:01 -265.515749 0.0029 BFGS: 220 14:17:02 -265.515751 0.0007 BFGS: 221 14:17:02 -265.515751 0.0003 BFGS: 222 14:17:03 -265.515751 0.0002 BFGS: 223 14:17:03 -265.515751 0.0001 BFGS: 224 14:17:03 -265.515751 0.0000 BFGS: 225 14:17:04 -265.515751 0.0000 BFGS: 226 14:17:04 -265.515751 0.0000 BFGS: 227 14:17:04 -265.515751 0.0000 BFGS: 228 14:17:05 -265.515751 0.0000 Minimization converged after 228 steps. Maximum force component: 3.1762933647140073e-09 eV/Angstrom Maximum stress component: 8.959044639931183e-12 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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[9.41126839e-02 9.41126839e-02 7.16677321e-01] [9.05887316e-01 9.05887316e-01 7.16677321e-01] [9.05887316e-01 9.41126839e-02 2.83322679e-01] [9.41126839e-02 9.05887316e-01 2.83322679e-01] [7.16677321e-01 9.41126839e-02 9.41126839e-02] [7.16677321e-01 9.05887316e-01 9.05887316e-01] [2.83322679e-01 9.05887316e-01 9.41126839e-02] [2.83322679e-01 9.41126839e-02 9.05887316e-01] [9.41126839e-02 7.16677321e-01 9.41126839e-02] [9.05887316e-01 7.16677321e-01 9.05887316e-01] [9.41126839e-02 2.83322679e-01 9.05887316e-01] [9.05887316e-01 2.83322679e-01 9.41126839e-02] [5.94112684e-01 5.94112684e-01 2.16677321e-01] [4.05887316e-01 4.05887316e-01 2.16677321e-01] [4.05887316e-01 5.94112684e-01 7.83322679e-01] [5.94112684e-01 4.05887316e-01 7.83322679e-01] [2.16677321e-01 5.94112684e-01 5.94112684e-01] [2.16677321e-01 4.05887316e-01 4.05887316e-01] [7.83322679e-01 4.05887316e-01 5.94112684e-01] [7.83322679e-01 5.94112684e-01 4.05887316e-01] [5.94112684e-01 2.16677321e-01 5.94112684e-01] [4.05887316e-01 2.16677321e-01 4.05887316e-01] [5.94112684e-01 7.83322679e-01 4.05887316e-01] [4.05887316e-01 7.83322679e-01 5.94112684e-01] [4.21917448e-17 4.21917448e-17 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.70548565e-01 1.70548565e-01 1.70548565e-01] [8.29451435e-01 8.29451435e-01 1.70548565e-01] [8.29451435e-01 1.70548565e-01 8.29451435e-01] [1.70548565e-01 8.29451435e-01 8.29451435e-01] [6.70548565e-01 6.70548565e-01 6.70548565e-01] [3.29451435e-01 3.29451435e-01 6.70548565e-01] [3.29451435e-01 6.70548565e-01 3.29451435e-01] [6.70548565e-01 3.29451435e-01 3.29451435e-01] [3.63205492e-01 3.63205492e-01 9.46306502e-01] [6.36794508e-01 6.36794508e-01 9.46306502e-01] [6.36794508e-01 3.63205492e-01 5.36934979e-02] [3.63205492e-01 6.36794508e-01 5.36934979e-02] [9.46306502e-01 3.63205492e-01 3.63205492e-01] [9.46306502e-01 6.36794508e-01 6.36794508e-01] [5.36934979e-02 6.36794508e-01 3.63205492e-01] [5.36934979e-02 3.63205492e-01 6.36794508e-01] [3.63205492e-01 9.46306502e-01 3.63205492e-01] [6.36794508e-01 9.46306502e-01 6.36794508e-01] [3.63205492e-01 5.36934979e-02 6.36794508e-01] [6.36794508e-01 5.36934979e-02 3.63205492e-01] [8.63205492e-01 8.63205492e-01 4.46306502e-01] [1.36794508e-01 1.36794508e-01 4.46306502e-01] [1.36794508e-01 8.63205492e-01 5.53693498e-01] [8.63205492e-01 1.36794508e-01 5.53693498e-01] [4.46306502e-01 8.63205492e-01 8.63205492e-01] [4.46306502e-01 1.36794508e-01 1.36794508e-01] [5.53693498e-01 1.36794508e-01 8.63205492e-01] [5.53693498e-01 8.63205492e-01 1.36794508e-01] [8.63205492e-01 4.46306502e-01 8.63205492e-01] [1.36794508e-01 4.46306502e-01 1.36794508e-01] [8.63205492e-01 5.53693498e-01 1.36794508e-01] [1.36794508e-01 5.53693498e-01 8.63205492e-01]] cellpar = Cell([[8.86627369638178, 2.335391055171706e-32, -2.8707394309707783e-33], [3.959822692854198e-32, 8.86627369638178, -1.0779128911748403e-17], [-3.8460573793928867e-34, -1.0779128911748432e-17, 8.86627369638178]]) forces = [[-6.57572889e-10 -6.57572889e-10 -3.17629336e-09] [ 6.57572889e-10 6.57572889e-10 -3.17629336e-09] [ 6.57572889e-10 -6.57572889e-10 3.17629336e-09] [-6.57572889e-10 6.57572889e-10 3.17629336e-09] [-3.17629336e-09 -6.57572889e-10 -6.57572889e-10] [-3.17629336e-09 6.57572889e-10 6.57572889e-10] [ 3.17629336e-09 6.57572889e-10 -6.57572889e-10] [ 3.17629336e-09 -6.57572889e-10 6.57572889e-10] [-6.57572889e-10 -3.17629336e-09 -6.57572889e-10] [ 6.57572889e-10 -3.17629336e-09 6.57572889e-10] [-6.57572889e-10 3.17629336e-09 6.57572889e-10] [ 6.57572889e-10 3.17629336e-09 -6.57572889e-10] [-6.57572889e-10 -6.57572889e-10 -3.17629336e-09] [ 6.57572889e-10 6.57572889e-10 -3.17629336e-09] [ 6.57572889e-10 -6.57572889e-10 3.17629336e-09] [-6.57572889e-10 6.57572889e-10 3.17629336e-09] [-3.17629336e-09 -6.57572889e-10 -6.57572889e-10] [-3.17629336e-09 6.57572889e-10 6.57572889e-10] [ 3.17629336e-09 6.57572889e-10 -6.57572889e-10] [ 3.17629336e-09 -6.57572889e-10 6.57572889e-10] [-6.57572889e-10 -3.17629336e-09 -6.57572889e-10] [ 6.57572889e-10 -3.17629336e-09 6.57572889e-10] [-6.57572889e-10 3.17629336e-09 6.57572889e-10] [ 6.57572889e-10 3.17629336e-09 -6.57572889e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.69271784e-10 1.69271784e-10 1.69271784e-10] [-1.69271784e-10 -1.69271784e-10 1.69271784e-10] [-1.69271784e-10 1.69271784e-10 -1.69271784e-10] [ 1.69271784e-10 -1.69271784e-10 -1.69271784e-10] [ 1.69271784e-10 1.69271784e-10 1.69271784e-10] [-1.69271784e-10 -1.69271784e-10 1.69271784e-10] [-1.69271784e-10 1.69271784e-10 -1.69271784e-10] [ 1.69271784e-10 -1.69271784e-10 -1.69271784e-10] [ 7.45126457e-11 7.45126457e-11 5.34954180e-10] [-7.45126457e-11 -7.45126457e-11 5.34954180e-10] [-7.45126457e-11 7.45126457e-11 -5.34954180e-10] [ 7.45126457e-11 -7.45126457e-11 -5.34954180e-10] [ 5.34954180e-10 7.45126457e-11 7.45126457e-11] [ 5.34954180e-10 -7.45126457e-11 -7.45126457e-11] [-5.34954180e-10 -7.45126457e-11 7.45126457e-11] [-5.34954180e-10 7.45126457e-11 -7.45126457e-11] [ 7.45126457e-11 5.34954180e-10 7.45126457e-11] [-7.45126457e-11 5.34954180e-10 -7.45126457e-11] [ 7.45126457e-11 -5.34954180e-10 -7.45126457e-11] [-7.45126457e-11 -5.34954180e-10 7.45126457e-11] [ 7.45126457e-11 7.45126457e-11 5.34954180e-10] [-7.45126457e-11 -7.45126457e-11 5.34954180e-10] [-7.45126457e-11 7.45126457e-11 -5.34954180e-10] [ 7.45126457e-11 -7.45126457e-11 -5.34954180e-10] [ 5.34954180e-10 7.45126457e-11 7.45126457e-11] [ 5.34954180e-10 -7.45126457e-11 -7.45126457e-11] [-5.34954180e-10 -7.45126457e-11 7.45126457e-11] [-5.34954180e-10 7.45126457e-11 -7.45126457e-11] [ 7.45126457e-11 5.34954180e-10 7.45126457e-11] [-7.45126457e-11 5.34954180e-10 -7.45126457e-11] [ 7.45126457e-11 -5.34954180e-10 -7.45126457e-11] [-7.45126457e-11 -5.34954180e-10 7.45126457e-11]] stress = [-8.95904464e-12 -8.95904464e-12 -8.95904464e-12 6.77940419e-29 -1.67250304e-33 6.34312322e-51] energy per atom = -4.577857780903229 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0