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 13:39:46 -160.797753 4.2740 BFGS: 1 13:39:46 -165.173061 4.2979 BFGS: 2 13:39:47 -169.909150 4.2727 BFGS: 3 13:39:47 -174.643890 4.1676 BFGS: 4 13:39:48 -178.849995 3.9717 BFGS: 5 13:39:48 -182.299730 3.7227 BFGS: 6 13:39:48 -185.225611 3.4679 BFGS: 7 13:39:48 -187.839001 3.2183 BFGS: 8 13:39:49 -190.075781 2.9621 BFGS: 9 13:39:49 -191.697000 2.6965 BFGS: 10 13:39:50 -192.643170 2.4509 BFGS: 11 13:39:50 -193.214428 2.2691 BFGS: 12 13:39:51 -193.696257 2.1477 BFGS: 13 13:39:51 -194.176279 2.0640 BFGS: 14 13:39:52 -194.667987 2.0080 BFGS: 15 13:39:52 -195.168459 1.9622 BFGS: 16 13:39:53 -195.674884 1.9270 BFGS: 17 13:39:54 -196.183835 1.8998 BFGS: 18 13:39:54 -196.692395 1.8788 BFGS: 19 13:39:55 -197.198106 1.8623 BFGS: 20 13:39:56 -197.699130 1.8498 BFGS: 21 13:39:56 -198.194113 1.8401 BFGS: 22 13:39:57 -198.682181 1.8328 BFGS: 23 13:39:58 -199.162893 1.8275 BFGS: 24 13:39:58 -199.636095 1.8269 BFGS: 25 13:39:59 -200.101906 1.8340 BFGS: 26 13:40:00 -200.560606 1.8380 BFGS: 27 13:40:01 -201.012586 1.8393 BFGS: 28 13:40:01 -201.458300 1.8385 BFGS: 29 13:40:02 -201.898222 1.8360 BFGS: 30 13:40:03 -202.332822 1.8319 BFGS: 31 13:40:04 -202.762548 1.8264 BFGS: 32 13:40:04 -203.187804 1.8218 BFGS: 33 13:40:05 -203.608945 1.8232 BFGS: 34 13:40:05 -204.026278 1.8246 BFGS: 35 13:40:06 -204.440060 1.8261 BFGS: 36 13:40:06 -204.850502 1.8276 BFGS: 37 13:40:07 -205.257768 1.8291 BFGS: 38 13:40:08 -205.661985 1.8305 BFGS: 39 13:40:08 -206.063243 1.8319 BFGS: 40 13:40:09 -206.461602 1.8331 BFGS: 41 13:40:09 -206.857146 1.8388 BFGS: 42 13:40:10 -207.250170 1.8399 BFGS: 43 13:40:10 -207.640378 1.8407 BFGS: 44 13:40:11 -208.028099 1.8437 BFGS: 45 13:40:11 -208.413090 1.8449 BFGS: 46 13:40:11 -208.795208 1.8452 BFGS: 47 13:40:12 -209.174535 1.8455 BFGS: 48 13:40:12 -209.551075 1.8456 BFGS: 49 13:40:13 -209.924850 1.8457 BFGS: 50 13:40:13 -210.295907 1.8457 BFGS: 51 13:40:14 -210.664317 1.8456 BFGS: 52 13:40:14 -211.030171 1.8455 BFGS: 53 13:40:15 -211.393610 1.8456 BFGS: 54 13:40:15 -211.754734 1.8454 BFGS: 55 13:40:16 -212.113725 1.8452 BFGS: 56 13:40:16 -212.470755 1.8450 BFGS: 57 13:40:16 -212.826011 1.8448 BFGS: 58 13:40:17 -213.179695 1.8454 BFGS: 59 13:40:17 -213.532115 1.8461 BFGS: 60 13:40:18 -213.883375 1.8461 BFGS: 61 13:40:18 -214.233695 1.8461 BFGS: 62 13:40:19 -214.583269 1.8462 BFGS: 63 13:40:19 -214.932920 1.8685 BFGS: 64 13:40:20 -215.281700 1.8969 BFGS: 65 13:40:21 -215.630450 1.9245 BFGS: 66 13:40:21 -215.979235 1.9516 BFGS: 67 13:40:22 -216.328140 1.9782 BFGS: 68 13:40:22 -216.677251 2.0043 BFGS: 69 13:40:23 -217.026658 2.0301 BFGS: 70 13:40:24 -217.376446 2.0555 BFGS: 71 13:40:25 -217.726684 2.0805 BFGS: 72 13:40:25 -218.077440 2.1054 BFGS: 73 13:40:26 -218.428771 2.1299 BFGS: 74 13:40:26 -218.780729 2.1543 BFGS: 75 13:40:27 -219.133353 2.1785 BFGS: 76 13:40:27 -219.486678 2.2025 BFGS: 77 13:40:28 -219.840726 2.2264 BFGS: 78 13:40:28 -220.195529 2.2502 BFGS: 79 13:40:28 -220.551081 2.2737 BFGS: 80 13:40:28 -220.907369 2.2973 BFGS: 81 13:40:28 -221.264420 2.3207 BFGS: 82 13:40:28 -221.622423 2.3441 BFGS: 83 13:40:28 -221.980987 2.3675 BFGS: 84 13:40:28 -222.340296 2.3907 BFGS: 85 13:40:28 -222.700406 2.4140 BFGS: 86 13:40:28 -223.061089 2.4371 BFGS: 87 13:40:28 -223.422464 2.4601 BFGS: 88 13:40:28 -223.784493 2.4830 BFGS: 89 13:40:28 -224.147144 2.5058 BFGS: 90 13:40:28 -224.510425 2.5285 BFGS: 91 13:40:28 -224.874218 2.5510 BFGS: 92 13:40:28 -225.238563 2.5735 BFGS: 93 13:40:28 -225.603426 2.5958 BFGS: 94 13:40:28 -225.968775 2.6180 BFGS: 95 13:40:28 -226.334578 2.6400 BFGS: 96 13:40:28 -226.700994 2.6619 BFGS: 97 13:40:28 -227.067703 2.6837 BFGS: 98 13:40:29 -227.434757 2.7054 BFGS: 99 13:40:29 -227.802147 2.7268 BFGS: 100 13:40:29 -228.169842 2.7481 BFGS: 101 13:40:29 -228.537785 2.7692 BFGS: 102 13:40:29 -228.905948 2.7902 BFGS: 103 13:40:29 -229.274293 2.8109 BFGS: 104 13:40:29 -229.642783 2.8314 BFGS: 105 13:40:29 -230.011370 2.8516 BFGS: 106 13:40:29 -230.380216 2.8717 BFGS: 107 13:40:29 -230.748936 2.8920 BFGS: 108 13:40:29 -231.117514 2.9132 BFGS: 109 13:40:29 -231.486334 2.9341 BFGS: 110 13:40:29 -231.855492 2.9547 BFGS: 111 13:40:29 -232.224940 2.9753 BFGS: 112 13:40:29 -232.594800 2.9954 BFGS: 113 13:40:29 -232.965177 3.0155 BFGS: 114 13:40:29 -233.335602 3.0362 BFGS: 115 13:40:29 -233.706103 3.0559 BFGS: 116 13:40:29 -234.076688 3.0753 BFGS: 117 13:40:29 -234.447334 3.0945 BFGS: 118 13:40:29 -234.818018 3.1135 BFGS: 119 13:40:29 -235.189293 3.1322 BFGS: 120 13:40:30 -235.559881 3.1496 BFGS: 121 13:40:30 -235.930416 3.1682 BFGS: 122 13:40:30 -236.301672 3.1868 BFGS: 123 13:40:30 -236.672288 3.2057 BFGS: 124 13:40:30 -237.043318 3.2252 BFGS: 125 13:40:30 -237.414385 3.2432 BFGS: 126 13:40:30 -237.785538 3.2609 BFGS: 127 13:40:30 -238.156718 3.2782 BFGS: 128 13:40:31 -238.527878 3.2953 BFGS: 129 13:40:32 -238.898997 3.3121 BFGS: 130 13:40:33 -239.270073 3.3286 BFGS: 131 13:40:33 -239.641085 3.3447 BFGS: 132 13:40:33 -240.012014 3.3605 BFGS: 133 13:40:33 -240.382842 3.3761 BFGS: 134 13:40:33 -240.753747 3.3912 BFGS: 135 13:40:33 -241.124439 3.4064 BFGS: 136 13:40:33 -241.494983 3.4211 BFGS: 137 13:40:33 -241.865367 3.4354 BFGS: 138 13:40:34 -242.235712 3.4493 BFGS: 139 13:40:34 -242.606015 3.4631 BFGS: 140 13:40:34 -242.976149 3.4765 BFGS: 141 13:40:34 -243.346005 3.4895 BFGS: 142 13:40:34 -243.715527 3.5020 BFGS: 143 13:40:34 -244.084709 3.5141 BFGS: 144 13:40:34 -244.453520 3.5257 BFGS: 145 13:40:34 -244.821861 3.5367 BFGS: 146 13:40:35 -245.189819 3.5471 BFGS: 147 13:40:35 -245.557226 3.5570 BFGS: 148 13:40:35 -245.923839 3.5664 BFGS: 149 13:40:35 -246.289671 3.5750 BFGS: 150 13:40:35 -246.654704 3.5828 BFGS: 151 13:40:35 -247.018817 3.5898 BFGS: 152 13:40:35 -247.381884 3.5958 BFGS: 153 13:40:35 -247.743772 3.6008 BFGS: 154 13:40:35 -248.104339 3.6047 BFGS: 155 13:40:36 -248.463438 3.6075 BFGS: 156 13:40:36 -248.820915 3.6091 BFGS: 157 13:40:36 -249.176608 3.6093 BFGS: 158 13:40:36 -249.530352 3.6080 BFGS: 159 13:40:36 -249.881978 3.6053 BFGS: 160 13:40:36 -250.231316 3.6009 BFGS: 161 13:40:36 -250.578197 3.5947 BFGS: 162 13:40:36 -250.922456 3.5866 BFGS: 163 13:40:36 -251.263935 3.5764 BFGS: 164 13:40:36 -251.602487 3.5641 BFGS: 165 13:40:36 -251.937981 3.5494 BFGS: 166 13:40:36 -252.270303 3.5322 BFGS: 167 13:40:37 -252.599367 3.5123 BFGS: 168 13:40:37 -252.925113 3.4895 BFGS: 169 13:40:37 -253.247518 3.4637 BFGS: 170 13:40:37 -253.566597 3.4346 BFGS: 171 13:40:37 -253.882414 3.4019 BFGS: 172 13:40:37 -254.195113 3.3657 BFGS: 173 13:40:37 -254.504780 3.3255 BFGS: 174 13:40:37 -254.811714 3.2810 BFGS: 175 13:40:38 -255.116282 3.2324 BFGS: 176 13:40:38 -255.418662 3.1787 BFGS: 177 13:40:39 -255.719454 3.1199 BFGS: 178 13:40:40 -256.019189 3.0557 BFGS: 179 13:40:41 -256.318682 2.9857 BFGS: 180 13:40:41 -256.618317 2.9097 BFGS: 181 13:40:41 -256.919397 2.8270 BFGS: 182 13:40:42 -257.222606 2.7635 BFGS: 183 13:40:42 -257.529441 2.7895 BFGS: 184 13:40:43 -257.841364 2.8106 BFGS: 185 13:40:43 -258.160126 2.8260 BFGS: 186 13:40:43 -258.487864 2.8347 BFGS: 187 13:40:44 -258.827135 2.8352 BFGS: 188 13:40:44 -259.181360 2.8254 BFGS: 189 13:40:45 -259.554486 2.8041 BFGS: 190 13:40:45 -259.952815 2.7672 BFGS: 191 13:40:46 -260.384894 2.7099 BFGS: 192 13:40:46 -260.864013 2.6235 BFGS: 193 13:40:46 -261.413390 2.4917 BFGS: 194 13:40:46 -262.082225 2.2745 BFGS: 195 13:40:46 -262.744763 1.9753 BFGS: 196 13:40:47 -263.335293 1.6202 BFGS: 197 13:40:47 -263.902937 1.2830 BFGS: 198 13:40:48 -264.207629 1.1552 BFGS: 199 13:40:48 -264.434559 1.0254 BFGS: 200 13:40:49 -264.624278 0.8961 BFGS: 201 13:40:49 -264.788780 0.7685 BFGS: 202 13:40:50 -264.932694 0.6423 BFGS: 203 13:40:50 -265.058072 0.5752 BFGS: 204 13:40:50 -265.165933 0.5394 BFGS: 205 13:40:50 -265.256844 0.4941 BFGS: 206 13:40:51 -265.331190 0.4385 BFGS: 207 13:40:51 -265.389311 0.3705 BFGS: 208 13:40:52 -265.431768 0.2836 BFGS: 209 13:40:52 -265.458023 0.2238 BFGS: 210 13:40:52 -265.474465 0.1876 BFGS: 211 13:40:53 -265.500635 0.1150 BFGS: 212 13:40:53 -265.511018 0.0699 BFGS: 213 13:40:54 -265.513960 0.0420 BFGS: 214 13:40:54 -265.514672 0.0293 BFGS: 215 13:40:54 -265.515295 0.0213 BFGS: 216 13:40:55 -265.515639 0.0103 BFGS: 217 13:40:55 -265.515730 0.0084 BFGS: 218 13:40:55 -265.515745 0.0057 BFGS: 219 13:40:56 -265.515749 0.0029 BFGS: 220 13:40:56 -265.515751 0.0007 BFGS: 221 13:40:57 -265.515751 0.0003 BFGS: 222 13:40:57 -265.515751 0.0002 BFGS: 223 13:40:57 -265.515751 0.0001 BFGS: 224 13:40:58 -265.515751 0.0000 BFGS: 225 13:40:59 -265.515751 0.0000 BFGS: 226 13:40:59 -265.515751 0.0000 BFGS: 227 13:40:59 -265.515751 0.0000 BFGS: 228 13:40:59 -265.515751 0.0000 Minimization converged after 228 steps. Maximum force component: 3.176396242793409e-09 eV/Angstrom Maximum stress component: 8.961019615890194e-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] [2.10958724e-17 2.10958724e-17 1.28414603e-33] [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([[8.866273696381779, 1.8139299131227675e-32, -6.3717760449180475e-34], [1.0169066802822121e-33, 8.866273696381779, 4.5723894043723655e-19], [6.901805430505251e-34, 4.572389404372358e-19, 8.866273696381779]]) forces = [[-6.57665950e-10 -6.57665950e-10 -3.17639624e-09] [ 6.57665950e-10 6.57665950e-10 -3.17639624e-09] [ 6.57665950e-10 -6.57665950e-10 3.17639624e-09] [-6.57665950e-10 6.57665950e-10 3.17639624e-09] [-3.17639624e-09 -6.57665950e-10 -6.57665950e-10] [-3.17639624e-09 6.57665950e-10 6.57665950e-10] [ 3.17639624e-09 6.57665950e-10 -6.57665950e-10] [ 3.17639624e-09 -6.57665950e-10 6.57665950e-10] [-6.57665950e-10 -3.17639624e-09 -6.57665950e-10] [ 6.57665950e-10 -3.17639624e-09 6.57665950e-10] [-6.57665950e-10 3.17639624e-09 6.57665950e-10] [ 6.57665950e-10 3.17639624e-09 -6.57665950e-10] [-6.57665950e-10 -6.57665950e-10 -3.17639624e-09] [ 6.57665950e-10 6.57665950e-10 -3.17639624e-09] [ 6.57665950e-10 -6.57665950e-10 3.17639624e-09] [-6.57665950e-10 6.57665950e-10 3.17639624e-09] [-3.17639624e-09 -6.57665950e-10 -6.57665950e-10] [-3.17639624e-09 6.57665950e-10 6.57665950e-10] [ 3.17639624e-09 6.57665950e-10 -6.57665950e-10] [ 3.17639624e-09 -6.57665950e-10 6.57665950e-10] [-6.57665950e-10 -3.17639624e-09 -6.57665950e-10] [ 6.57665950e-10 -3.17639624e-09 6.57665950e-10] [-6.57665950e-10 3.17639624e-09 6.57665950e-10] [ 6.57665950e-10 3.17639624e-09 -6.57665950e-10] [ 7.28568406e-32 7.28568406e-32 7.28568406e-32] [ 7.28568406e-32 7.28568406e-32 7.28568406e-32] [ 1.69278113e-10 1.69278113e-10 1.69278113e-10] [-1.69278113e-10 -1.69278113e-10 1.69278113e-10] [-1.69278113e-10 1.69278113e-10 -1.69278113e-10] [ 1.69278113e-10 -1.69278113e-10 -1.69278113e-10] [ 1.69278113e-10 1.69278113e-10 1.69278113e-10] [-1.69278113e-10 -1.69278113e-10 1.69278113e-10] [-1.69278113e-10 1.69278113e-10 -1.69278113e-10] [ 1.69278113e-10 -1.69278113e-10 -1.69278113e-10] [ 7.45188874e-11 7.45188874e-11 5.34931415e-10] [-7.45188874e-11 -7.45188874e-11 5.34931415e-10] [-7.45188874e-11 7.45188874e-11 -5.34931415e-10] [ 7.45188874e-11 -7.45188874e-11 -5.34931415e-10] [ 5.34931415e-10 7.45188874e-11 7.45188874e-11] [ 5.34931415e-10 -7.45188874e-11 -7.45188874e-11] [-5.34931415e-10 -7.45188874e-11 7.45188874e-11] [-5.34931415e-10 7.45188874e-11 -7.45188874e-11] [ 7.45188874e-11 5.34931415e-10 7.45188874e-11] [-7.45188874e-11 5.34931415e-10 -7.45188874e-11] [ 7.45188874e-11 -5.34931415e-10 -7.45188874e-11] [-7.45188874e-11 -5.34931415e-10 7.45188874e-11] [ 7.45188874e-11 7.45188874e-11 5.34931415e-10] [-7.45188874e-11 -7.45188874e-11 5.34931415e-10] [-7.45188874e-11 7.45188874e-11 -5.34931415e-10] [ 7.45188874e-11 -7.45188874e-11 -5.34931415e-10] [ 5.34931415e-10 7.45188874e-11 7.45188874e-11] [ 5.34931415e-10 -7.45188874e-11 -7.45188874e-11] [-5.34931415e-10 -7.45188874e-11 7.45188874e-11] [-5.34931415e-10 7.45188874e-11 -7.45188874e-11] [ 7.45188874e-11 5.34931415e-10 7.45188874e-11] [-7.45188874e-11 5.34931415e-10 -7.45188874e-11] [ 7.45188874e-11 -5.34931415e-10 -7.45188874e-11] [-7.45188874e-11 -5.34931415e-10 7.45188874e-11]] stress = [-8.96101962e-12 -8.96101962e-12 -8.96101962e-12 -2.91352002e-30 2.09062880e-34 9.29305238e-53] energy per atom = -4.577857780903228 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0