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 14:28:54 -160.797753 4.274013 BFGS: 1 14:28:55 -165.173061 4.297882 BFGS: 2 14:28:56 -169.909150 4.272697 BFGS: 3 14:28:58 -174.643890 4.167614 BFGS: 4 14:28:59 -178.849995 3.971739 BFGS: 5 14:29:00 -182.299730 3.722672 BFGS: 6 14:29:01 -185.225611 3.467907 BFGS: 7 14:29:02 -187.839001 3.218254 BFGS: 8 14:29:03 -190.075781 2.962069 BFGS: 9 14:29:04 -191.697000 2.696534 BFGS: 10 14:29:06 -192.643170 2.450853 BFGS: 11 14:29:07 -193.214428 2.269147 BFGS: 12 14:29:08 -193.696257 2.147654 BFGS: 13 14:29:09 -194.176279 2.064039 BFGS: 14 14:29:10 -194.667987 2.008003 BFGS: 15 14:29:11 -195.168459 1.962225 BFGS: 16 14:29:13 -195.674884 1.927043 BFGS: 17 14:29:14 -196.183835 1.899762 BFGS: 18 14:29:15 -196.692395 1.878784 BFGS: 19 14:29:16 -197.198106 1.862319 BFGS: 20 14:29:18 -197.699130 1.849756 BFGS: 21 14:29:19 -198.194113 1.840053 BFGS: 22 14:29:20 -198.682181 1.832751 BFGS: 23 14:29:21 -199.162893 1.827501 BFGS: 24 14:29:23 -199.636095 1.826935 BFGS: 25 14:29:24 -200.101906 1.834038 BFGS: 26 14:29:25 -200.560606 1.837974 BFGS: 27 14:29:26 -201.012586 1.839328 BFGS: 28 14:29:27 -201.458300 1.838549 BFGS: 29 14:29:29 -201.898222 1.835978 BFGS: 30 14:29:30 -202.332822 1.831871 BFGS: 31 14:29:31 -202.762548 1.826418 BFGS: 32 14:29:33 -203.187804 1.821797 BFGS: 33 14:29:34 -203.608945 1.823154 BFGS: 34 14:29:35 -204.026278 1.824610 BFGS: 35 14:29:37 -204.440060 1.826115 BFGS: 36 14:29:38 -204.850502 1.827628 BFGS: 37 14:29:39 -205.257768 1.829113 BFGS: 38 14:29:41 -205.661985 1.830541 BFGS: 39 14:29:42 -206.063243 1.831888 BFGS: 40 14:29:43 -206.461602 1.833133 BFGS: 41 14:29:44 -206.857146 1.838787 BFGS: 42 14:29:46 -207.250170 1.839884 BFGS: 43 14:29:47 -207.640378 1.840714 BFGS: 44 14:29:48 -208.028099 1.843659 BFGS: 45 14:29:49 -208.413090 1.844863 BFGS: 46 14:29:50 -208.795208 1.845224 BFGS: 47 14:29:51 -209.174535 1.845483 BFGS: 48 14:29:52 -209.551075 1.845644 BFGS: 49 14:29:54 -209.924850 1.845711 BFGS: 50 14:29:55 -210.295907 1.845696 BFGS: 51 14:29:56 -210.664317 1.845612 BFGS: 52 14:29:58 -211.030171 1.845472 BFGS: 53 14:29:58 -211.393610 1.845578 BFGS: 54 14:29:59 -211.754734 1.845364 BFGS: 55 14:30:01 -212.113725 1.845151 BFGS: 56 14:30:02 -212.470755 1.844953 BFGS: 57 14:30:03 -212.826011 1.844784 BFGS: 58 14:30:05 -213.179695 1.845441 BFGS: 59 14:30:06 -213.532115 1.846123 BFGS: 60 14:30:07 -213.883375 1.846083 BFGS: 61 14:30:08 -214.233695 1.846115 BFGS: 62 14:30:09 -214.583269 1.846229 BFGS: 63 14:30:11 -214.932920 1.868514 BFGS: 64 14:30:12 -215.281700 1.896873 BFGS: 65 14:30:13 -215.630450 1.924538 BFGS: 66 14:30:15 -215.979235 1.951609 BFGS: 67 14:30:16 -216.328140 1.978167 BFGS: 68 14:30:17 -216.677251 2.004277 BFGS: 69 14:30:18 -217.026658 2.030101 BFGS: 70 14:30:19 -217.376446 2.055473 BFGS: 71 14:30:20 -217.726684 2.080546 BFGS: 72 14:30:22 -218.077440 2.105354 BFGS: 73 14:30:23 -218.428771 2.129931 BFGS: 74 14:30:24 -218.780729 2.154303 BFGS: 75 14:30:25 -219.133353 2.178495 BFGS: 76 14:30:26 -219.486678 2.202526 BFGS: 77 14:30:28 -219.840726 2.226412 BFGS: 78 14:30:29 -220.195529 2.250169 BFGS: 79 14:30:30 -220.551081 2.273719 BFGS: 80 14:30:32 -220.907369 2.297275 BFGS: 81 14:30:33 -221.264420 2.320723 BFGS: 82 14:30:34 -221.622423 2.344071 BFGS: 83 14:30:35 -221.980987 2.367461 BFGS: 84 14:30:36 -222.340296 2.390722 BFGS: 85 14:30:37 -222.700406 2.413990 BFGS: 86 14:30:39 -223.061089 2.437138 BFGS: 87 14:30:40 -223.422464 2.460150 BFGS: 88 14:30:41 -223.784493 2.483039 BFGS: 89 14:30:42 -224.147144 2.505811 BFGS: 90 14:30:43 -224.510425 2.528466 BFGS: 91 14:30:45 -224.874218 2.551047 BFGS: 92 14:30:46 -225.238563 2.573493 BFGS: 93 14:30:47 -225.603426 2.595805 BFGS: 94 14:30:48 -225.968775 2.617981 BFGS: 95 14:30:49 -226.334578 2.640016 BFGS: 96 14:30:51 -226.700994 2.661861 BFGS: 97 14:30:52 -227.067703 2.683684 BFGS: 98 14:30:53 -227.434757 2.705351 BFGS: 99 14:30:54 -227.802147 2.726836 BFGS: 100 14:30:56 -228.169842 2.748124 BFGS: 101 14:30:57 -228.537785 2.769239 BFGS: 102 14:30:58 -228.905948 2.790154 BFGS: 103 14:30:59 -229.274293 2.810863 BFGS: 104 14:31:00 -229.642783 2.831358 BFGS: 105 14:31:02 -230.011370 2.851640 BFGS: 106 14:31:03 -230.380216 2.871693 BFGS: 107 14:31:04 -230.748936 2.891960 BFGS: 108 14:31:05 -231.117514 2.913175 BFGS: 109 14:31:06 -231.486334 2.934123 BFGS: 110 14:31:08 -231.855492 2.954746 BFGS: 111 14:31:09 -232.224940 2.975270 BFGS: 112 14:31:10 -232.594800 2.995361 BFGS: 113 14:31:11 -232.965177 3.015489 BFGS: 114 14:31:13 -233.335602 3.036169 BFGS: 115 14:31:14 -233.706103 3.055862 BFGS: 116 14:31:16 -234.076688 3.075311 BFGS: 117 14:31:17 -234.447334 3.094514 BFGS: 118 14:31:18 -234.818018 3.113472 BFGS: 119 14:31:20 -235.189293 3.132188 BFGS: 120 14:31:21 -235.559881 3.149554 BFGS: 121 14:31:22 -235.930416 3.168199 BFGS: 122 14:31:23 -236.301672 3.186777 BFGS: 123 14:31:24 -236.672288 3.205661 BFGS: 124 14:31:25 -237.043318 3.225161 BFGS: 125 14:31:27 -237.414385 3.243181 BFGS: 126 14:31:27 -237.785538 3.260903 BFGS: 127 14:31:29 -238.156718 3.278202 BFGS: 128 14:31:30 -238.527878 3.295308 BFGS: 129 14:31:31 -238.898997 3.312092 BFGS: 130 14:31:33 -239.270073 3.328554 BFGS: 131 14:31:34 -239.641085 3.344703 BFGS: 132 14:31:35 -240.012014 3.360542 BFGS: 133 14:31:37 -240.382842 3.376070 BFGS: 134 14:31:38 -240.753747 3.391209 BFGS: 135 14:31:40 -241.124439 3.406424 BFGS: 136 14:31:41 -241.494983 3.421086 BFGS: 137 14:31:42 -241.865367 3.435399 BFGS: 138 14:31:43 -242.235712 3.449349 BFGS: 139 14:31:44 -242.606015 3.463107 BFGS: 140 14:31:46 -242.976149 3.476461 BFGS: 141 14:31:47 -243.346005 3.489476 BFGS: 142 14:31:49 -243.715527 3.502048 BFGS: 143 14:31:50 -244.084709 3.514130 BFGS: 144 14:31:51 -244.453520 3.525681 BFGS: 145 14:31:52 -244.821861 3.536687 BFGS: 146 14:31:54 -245.189819 3.547092 BFGS: 147 14:31:55 -245.557226 3.556973 BFGS: 148 14:31:56 -245.923839 3.566353 BFGS: 149 14:31:58 -246.289671 3.575015 BFGS: 150 14:31:59 -246.654704 3.582843 BFGS: 151 14:32:00 -247.018817 3.589790 BFGS: 152 14:32:02 -247.381884 3.595798 BFGS: 153 14:32:03 -247.743772 3.600803 BFGS: 154 14:32:04 -248.104339 3.604733 BFGS: 155 14:32:06 -248.463438 3.607512 BFGS: 156 14:32:07 -248.820915 3.609052 BFGS: 157 14:32:08 -249.176608 3.609262 BFGS: 158 14:32:10 -249.530352 3.608041 BFGS: 159 14:32:11 -249.881978 3.605281 BFGS: 160 14:32:12 -250.231316 3.600869 BFGS: 161 14:32:14 -250.578197 3.594680 BFGS: 162 14:32:15 -250.922456 3.586584 BFGS: 163 14:32:16 -251.263935 3.576441 BFGS: 164 14:32:17 -251.602487 3.564103 BFGS: 165 14:32:19 -251.937981 3.549413 BFGS: 166 14:32:20 -252.270303 3.532206 BFGS: 167 14:32:22 -252.599367 3.512307 BFGS: 168 14:32:23 -252.925113 3.489530 BFGS: 169 14:32:25 -253.247518 3.463682 BFGS: 170 14:32:26 -253.566597 3.434556 BFGS: 171 14:32:28 -253.882414 3.401935 BFGS: 172 14:32:29 -254.195113 3.365728 BFGS: 173 14:32:31 -254.504780 3.325478 BFGS: 174 14:32:32 -254.811714 3.280999 BFGS: 175 14:32:33 -255.116282 3.232353 BFGS: 176 14:32:35 -255.418662 3.178713 BFGS: 177 14:32:37 -255.719454 3.119875 BFGS: 178 14:32:38 -256.019189 3.055719 BFGS: 179 14:32:40 -256.318682 2.985733 BFGS: 180 14:32:41 -256.618317 2.909731 BFGS: 181 14:32:43 -256.919397 2.827008 BFGS: 182 14:32:45 -257.222606 2.763483 BFGS: 183 14:32:47 -257.529441 2.789462 BFGS: 184 14:32:48 -257.841364 2.810594 BFGS: 185 14:32:50 -258.160126 2.826012 BFGS: 186 14:32:52 -258.487864 2.834658 BFGS: 187 14:32:54 -258.827135 2.835198 BFGS: 188 14:32:56 -259.181360 2.825441 BFGS: 189 14:32:58 -259.554486 2.804061 BFGS: 190 14:32:59 -259.952815 2.767218 BFGS: 191 14:33:01 -260.384894 2.709851 BFGS: 192 14:33:02 -260.864013 2.623483 BFGS: 193 14:33:04 -261.413390 2.491750 BFGS: 194 14:33:06 -262.082225 2.274473 BFGS: 195 14:33:07 -262.744763 1.975276 BFGS: 196 14:33:09 -263.335293 1.620156 BFGS: 197 14:33:10 -263.902937 1.282984 BFGS: 198 14:33:11 -264.207629 1.155150 BFGS: 199 14:33:13 -264.434559 1.025436 BFGS: 200 14:33:14 -264.624278 0.896125 BFGS: 201 14:33:15 -264.788780 0.768522 BFGS: 202 14:33:17 -264.932694 0.642342 BFGS: 203 14:33:19 -265.058072 0.575225 BFGS: 204 14:33:21 -265.165933 0.539420 BFGS: 205 14:33:22 -265.256844 0.494088 BFGS: 206 14:33:24 -265.331190 0.438542 BFGS: 207 14:33:25 -265.389311 0.370452 BFGS: 208 14:33:26 -265.431768 0.283564 BFGS: 209 14:33:28 -265.458023 0.223798 BFGS: 210 14:33:29 -265.474465 0.187585 BFGS: 211 14:33:31 -265.500635 0.115039 BFGS: 212 14:33:32 -265.511018 0.069931 BFGS: 213 14:33:34 -265.513960 0.042001 BFGS: 214 14:33:35 -265.514672 0.029318 BFGS: 215 14:33:36 -265.515295 0.021307 BFGS: 216 14:33:38 -265.515639 0.010304 BFGS: 217 14:33:39 -265.515730 0.008404 BFGS: 218 14:33:41 -265.515745 0.005708 BFGS: 219 14:33:42 -265.515749 0.002939 BFGS: 220 14:33:44 -265.515751 0.000708 BFGS: 221 14:33:45 -265.515751 0.000331 BFGS: 222 14:33:47 -265.515751 0.000196 BFGS: 223 14:33:48 -265.515751 0.000065 BFGS: 224 14:33:49 -265.515751 0.000016 BFGS: 225 14:33:51 -265.515751 0.000002 BFGS: 226 14:33:52 -265.515751 0.000000 BFGS: 227 14:33:54 -265.515751 0.000000 BFGS: 228 14:33:55 -265.515751 0.000000 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