element(s): ['Mg', 'O'] AFLOW prototype label: AB_hR16_166_ab3c_4c Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9977935', '20.013164', '0.87554985', '0.29224638', '0.41537039', '0.64611878', '0.93843097', '0.81289558', '0.76921075'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0. 0. 0.87554985] [0. 0. 0.29224638] [0. 0. 0.41537039] [0. 0. 0.64611878] [0. 0. 0.93843097] [0. 0. 0.81289558] [0. 0. 0.76921075]] spacegroup = 166 cell = [[2.9978, 0, 0], [-1.4989, 2.596170955465, 0], [0, 0, 59.9953]] ========================================= Step Time Energy fmax BFGS: 0 16:02:36 -123.819852 2.4670 BFGS: 1 16:02:36 -124.107870 2.4594 BFGS: 2 16:02:36 -124.504814 2.4470 BFGS: 3 16:02:37 -124.890908 2.4332 BFGS: 4 16:02:37 -125.267460 2.4180 BFGS: 5 16:02:37 -125.635335 2.4015 BFGS: 6 16:02:37 -125.995195 2.3837 BFGS: 7 16:02:37 -126.347555 2.3649 BFGS: 8 16:02:38 -126.692845 2.3450 BFGS: 9 16:02:38 -127.031433 2.3241 BFGS: 10 16:02:38 -127.363645 2.3024 BFGS: 11 16:02:39 -127.689762 2.2796 BFGS: 12 16:02:39 -128.010045 2.2559 BFGS: 13 16:02:39 -128.324728 2.2312 BFGS: 14 16:02:39 -128.634019 2.2057 BFGS: 15 16:02:40 -128.938103 2.1792 BFGS: 16 16:02:40 -129.237145 2.1519 BFGS: 17 16:02:40 -129.531287 2.1237 BFGS: 18 16:02:41 -129.820652 2.0948 BFGS: 19 16:02:41 -130.105347 2.0649 BFGS: 20 16:02:41 -130.385448 2.0341 BFGS: 21 16:02:42 -130.661021 2.0025 BFGS: 22 16:02:42 -130.932101 1.9699 BFGS: 23 16:02:43 -131.198704 1.9364 BFGS: 24 16:02:43 -131.460829 1.9021 BFGS: 25 16:02:43 -131.718458 1.8668 BFGS: 26 16:02:44 -131.971559 1.8306 BFGS: 27 16:02:44 -132.220052 1.7934 BFGS: 28 16:02:44 -132.463853 1.7552 BFGS: 29 16:02:45 -132.702859 1.7160 BFGS: 30 16:02:45 -132.936948 1.6758 BFGS: 31 16:02:45 -133.165980 1.6346 BFGS: 32 16:02:45 -133.389796 1.5924 BFGS: 33 16:02:45 -133.608224 1.5491 BFGS: 34 16:02:46 -133.821115 1.5046 BFGS: 35 16:02:46 -134.028221 1.4591 BFGS: 36 16:02:46 -134.229594 1.4128 BFGS: 37 16:02:46 -134.425371 1.3651 BFGS: 38 16:02:47 -134.615090 1.3164 BFGS: 39 16:02:47 -134.798201 1.2661 BFGS: 40 16:02:47 -134.974367 1.2149 BFGS: 41 16:02:47 -135.143297 1.1620 BFGS: 42 16:02:47 -135.304725 1.1079 BFGS: 43 16:02:48 -135.458377 1.0525 BFGS: 44 16:02:48 -135.603982 0.9957 BFGS: 45 16:02:48 -135.741263 0.9376 BFGS: 46 16:02:48 -135.869948 0.8781 BFGS: 47 16:02:48 -135.989856 0.8211 BFGS: 48 16:02:49 -136.100798 0.7627 BFGS: 49 16:02:49 -136.202438 0.6994 BFGS: 50 16:02:49 -136.294636 0.6383 BFGS: 51 16:02:49 -136.377118 0.5719 BFGS: 52 16:02:49 -136.449489 0.5042 BFGS: 53 16:02:50 -136.511524 0.4350 BFGS: 54 16:02:50 -136.563026 0.3647 BFGS: 55 16:02:50 -136.603822 0.2929 BFGS: 56 16:02:50 -136.633752 0.2198 BFGS: 57 16:02:50 -136.652707 0.1455 BFGS: 58 16:02:50 -136.660722 0.0707 BFGS: 59 16:02:50 -136.661127 0.0523 BFGS: 60 16:02:50 -136.661233 0.0499 BFGS: 61 16:02:51 -136.662136 0.0494 BFGS: 62 16:02:51 -136.662886 0.0551 BFGS: 63 16:02:51 -136.664149 0.0872 BFGS: 64 16:02:51 -136.666058 0.1250 BFGS: 65 16:02:51 -136.669091 0.1547 BFGS: 66 16:02:52 -136.672354 0.1711 BFGS: 67 16:02:52 -136.675816 0.1817 BFGS: 68 16:02:52 -136.679417 0.1897 BFGS: 69 16:02:53 -136.683085 0.1968 BFGS: 70 16:02:53 -136.686939 0.2026 BFGS: 71 16:02:53 -136.691087 0.2068 BFGS: 72 16:02:53 -136.695611 0.2094 BFGS: 73 16:02:54 -136.700568 0.2104 BFGS: 74 16:02:54 -136.706005 0.2102 BFGS: 75 16:02:54 -136.711956 0.2210 BFGS: 76 16:02:54 -136.718450 0.2322 BFGS: 77 16:02:54 -136.725513 0.2429 BFGS: 78 16:02:55 -136.733166 0.2532 BFGS: 79 16:02:55 -136.741428 0.2633 BFGS: 80 16:02:55 -136.750318 0.2731 BFGS: 81 16:02:55 -136.759851 0.2826 BFGS: 82 16:02:55 -136.770042 0.2920 BFGS: 83 16:02:56 -136.780905 0.3012 BFGS: 84 16:02:56 -136.792451 0.3103 BFGS: 85 16:02:56 -136.804692 0.3192 BFGS: 86 16:02:56 -136.817636 0.3281 BFGS: 87 16:02:56 -136.831293 0.3369 BFGS: 88 16:02:56 -136.845669 0.3457 BFGS: 89 16:02:56 -136.860771 0.3544 BFGS: 90 16:02:56 -136.876604 0.3631 BFGS: 91 16:02:57 -136.893173 0.3717 BFGS: 92 16:02:57 -136.910482 0.3804 BFGS: 93 16:02:57 -136.928535 0.3890 BFGS: 94 16:02:57 -136.947334 0.3976 BFGS: 95 16:02:57 -136.966881 0.4062 BFGS: 96 16:02:57 -136.987180 0.4149 BFGS: 97 16:02:57 -137.008785 0.4345 BFGS: 98 16:02:57 -137.030695 0.4410 BFGS: 99 16:02:58 -137.053745 0.4489 BFGS: 100 16:02:58 -137.077778 0.4683 BFGS: 101 16:02:58 -137.102288 0.4736 BFGS: 102 16:02:58 -137.128957 0.4830 BFGS: 103 16:02:58 -137.156809 0.4936 BFGS: 104 16:02:58 -137.185046 0.5045 BFGS: 105 16:02:58 -137.213721 0.5126 BFGS: 106 16:02:58 -137.243941 0.5229 BFGS: 107 16:02:59 -137.274591 0.5321 BFGS: 108 16:02:59 -137.305970 0.5412 BFGS: 109 16:02:59 -137.338124 0.5504 BFGS: 110 16:02:59 -137.371069 0.5597 BFGS: 111 16:02:59 -137.404814 0.5690 BFGS: 112 16:02:59 -137.439367 0.5784 BFGS: 113 16:03:00 -137.474736 0.5879 BFGS: 114 16:03:00 -137.510941 0.5979 BFGS: 115 16:03:00 -137.547961 0.6075 BFGS: 116 16:03:00 -137.585851 0.6177 BFGS: 117 16:03:00 -137.624579 0.6275 BFGS: 118 16:03:01 -137.664202 0.6376 BFGS: 119 16:03:01 -137.704713 0.6478 BFGS: 120 16:03:01 -137.746124 0.6581 BFGS: 121 16:03:01 -137.788449 0.6686 BFGS: 122 16:03:02 -137.831704 0.6793 BFGS: 123 16:03:02 -137.875908 0.6901 BFGS: 124 16:03:02 -137.921080 0.7010 BFGS: 125 16:03:02 -137.967242 0.7122 BFGS: 126 16:03:03 -138.014415 0.7235 BFGS: 127 16:03:03 -138.062626 0.7350 BFGS: 128 16:03:03 -138.111928 0.7486 BFGS: 129 16:03:03 -138.162016 0.7600 BFGS: 130 16:03:04 -138.213508 0.7721 BFGS: 131 16:03:04 -138.266210 0.7846 BFGS: 132 16:03:04 -138.320117 0.7973 BFGS: 133 16:03:04 -138.375261 0.8103 BFGS: 134 16:03:05 -138.431685 0.8237 BFGS: 135 16:03:05 -138.489436 0.8373 BFGS: 136 16:03:05 -138.548586 0.8513 BFGS: 137 16:03:05 -138.609160 0.8656 BFGS: 138 16:03:06 -138.671232 0.8804 BFGS: 139 16:03:06 -138.734877 0.8956 BFGS: 140 16:03:06 -138.800201 0.9127 BFGS: 141 16:03:06 -138.867083 0.9284 BFGS: 142 16:03:07 -138.936048 0.9451 BFGS: 143 16:03:07 -139.006961 0.9623 BFGS: 144 16:03:07 -139.079943 0.9802 BFGS: 145 16:03:07 -139.155132 0.9987 BFGS: 146 16:03:08 -139.232684 1.0180 BFGS: 147 16:03:08 -139.312781 1.0380 BFGS: 148 16:03:08 -139.395626 1.0590 BFGS: 149 16:03:08 -139.481459 1.0809 BFGS: 150 16:03:09 -139.570556 1.1044 BFGS: 151 16:03:09 -139.663214 1.1285 BFGS: 152 16:03:09 -139.759885 1.1540 BFGS: 153 16:03:09 -139.860988 1.1811 BFGS: 154 16:03:09 -139.967066 1.2098 BFGS: 155 16:03:10 -140.079093 1.2536 BFGS: 156 16:03:10 -140.197524 1.2863 BFGS: 157 16:03:10 -140.323757 1.3217 BFGS: 158 16:03:10 -140.458776 1.3600 BFGS: 159 16:03:10 -140.604188 1.4019 BFGS: 160 16:03:11 -140.762128 1.4477 BFGS: 161 16:03:11 -140.935428 1.4985 BFGS: 162 16:03:11 -141.127909 1.5550 BFGS: 163 16:03:11 -141.344825 1.6186 BFGS: 164 16:03:11 -141.593535 1.6909 BFGS: 165 16:03:12 -141.884573 1.7752 BFGS: 166 16:03:12 -142.233436 1.8708 BFGS: 167 16:03:12 -142.659797 1.9803 BFGS: 168 16:03:12 -143.191318 2.1034 BFGS: 169 16:03:13 -143.853703 2.2414 BFGS: 170 16:03:13 -144.642534 2.4770 BFGS: 171 16:03:13 -145.467482 2.5237 BFGS: 172 16:03:13 -146.017468 2.3344 BFGS: 173 16:03:14 -146.474727 2.5133 BFGS: 174 16:03:14 -146.797288 2.7066 BFGS: 175 16:03:14 -147.001497 2.8469 BFGS: 176 16:03:14 -147.160354 2.9263 BFGS: 177 16:03:15 -147.319585 2.9663 BFGS: 178 16:03:15 -147.486626 2.9851 BFGS: 179 16:03:15 -147.658978 2.9928 BFGS: 180 16:03:15 -147.833691 2.9942 BFGS: 181 16:03:16 -148.008433 2.9914 BFGS: 182 16:03:16 -148.181681 2.9874 BFGS: 183 16:03:16 -148.352574 2.9825 BFGS: 184 16:03:16 -148.520675 2.9773 BFGS: 185 16:03:17 -148.685798 2.9722 BFGS: 186 16:03:17 -148.847893 2.9673 BFGS: 187 16:03:17 -149.007001 2.9626 BFGS: 188 16:03:17 -149.163197 2.9585 BFGS: 189 16:03:17 -149.316480 2.9548 BFGS: 190 16:03:17 -149.466870 2.9515 BFGS: 191 16:03:18 -149.614386 2.9488 BFGS: 192 16:03:18 -149.759044 2.9465 BFGS: 193 16:03:18 -149.900854 2.9448 BFGS: 194 16:03:18 -150.039840 2.9436 BFGS: 195 16:03:18 -150.175989 2.9429 BFGS: 196 16:03:18 -150.309324 2.9427 BFGS: 197 16:03:18 -150.439855 2.9431 BFGS: 198 16:03:18 -150.567598 2.9440 BFGS: 199 16:03:18 -150.692622 2.9453 BFGS: 200 16:03:19 -150.815311 2.9479 BFGS: 201 16:03:19 -150.935500 2.9505 BFGS: 202 16:03:19 -151.053019 2.9535 BFGS: 203 16:03:19 -151.168279 2.9563 BFGS: 204 16:03:19 -151.280901 2.9603 BFGS: 205 16:03:19 -151.390940 2.9649 BFGS: 206 16:03:19 -151.498477 2.9690 BFGS: 207 16:03:19 -151.603561 2.9747 BFGS: 208 16:03:20 -151.706302 2.9807 BFGS: 209 16:03:20 -151.806750 2.9873 BFGS: 210 16:03:20 -151.904970 2.9949 BFGS: 211 16:03:20 -152.001055 3.0022 BFGS: 212 16:03:20 -152.095057 3.0100 BFGS: 213 16:03:21 -152.187111 3.0180 BFGS: 214 16:03:21 -152.277253 3.0268 BFGS: 215 16:03:21 -152.365626 3.0359 BFGS: 216 16:03:21 -152.452302 3.0453 BFGS: 217 16:03:21 -152.537361 3.0551 BFGS: 218 16:03:22 -152.620887 3.0652 BFGS: 219 16:03:22 -152.702967 3.0757 BFGS: 220 16:03:22 -152.783686 3.0864 BFGS: 221 16:03:22 -152.863132 3.0974 BFGS: 222 16:03:22 -152.941389 3.1087 BFGS: 223 16:03:22 -153.018547 3.1202 BFGS: 224 16:03:23 -153.094676 3.1320 BFGS: 225 16:03:23 -153.169895 3.1439 BFGS: 226 16:03:23 -153.244247 3.1561 BFGS: 227 16:03:23 -153.317841 3.1680 BFGS: 228 16:03:23 -153.390616 3.1808 BFGS: 229 16:03:23 -153.462781 3.1936 BFGS: 230 16:03:23 -153.534383 3.2066 BFGS: 231 16:03:24 -153.605470 3.2198 BFGS: 232 16:03:24 -153.676094 3.2331 BFGS: 233 16:03:24 -153.746308 3.2465 BFGS: 234 16:03:24 -153.816160 3.2600 BFGS: 235 16:03:24 -153.885699 3.2737 BFGS: 236 16:03:24 -153.954971 3.2874 BFGS: 237 16:03:24 -154.024019 3.3012 BFGS: 238 16:03:25 -154.092882 3.3152 BFGS: 239 16:03:25 -154.161599 3.3292 BFGS: 240 16:03:25 -154.230206 3.3432 BFGS: 241 16:03:25 -154.298735 3.3574 BFGS: 242 16:03:25 -154.367217 3.3716 BFGS: 243 16:03:26 -154.435680 3.3859 BFGS: 244 16:03:26 -154.504150 3.4002 BFGS: 245 16:03:26 -154.572653 3.4145 BFGS: 246 16:03:26 -154.641209 3.4289 BFGS: 247 16:03:27 -154.709841 3.4433 BFGS: 248 16:03:27 -154.778566 3.4577 BFGS: 249 16:03:27 -154.847398 3.4723 BFGS: 250 16:03:28 -154.916358 3.4868 BFGS: 251 16:03:28 -154.985460 3.5013 BFGS: 252 16:03:28 -155.054716 3.5159 BFGS: 253 16:03:29 -155.124137 3.5305 BFGS: 254 16:03:29 -155.193770 3.5450 BFGS: 255 16:03:29 -155.263522 3.5596 BFGS: 256 16:03:29 -155.333480 3.5743 BFGS: 257 16:03:30 -155.404089 3.5876 BFGS: 258 16:03:30 -155.474533 3.6024 BFGS: 259 16:03:30 -155.545225 3.6172 BFGS: 260 16:03:30 -155.616158 3.6319 BFGS: 261 16:03:31 -155.687323 3.6467 BFGS: 262 16:03:31 -155.758728 3.6615 BFGS: 263 16:03:31 -155.830333 3.6764 BFGS: 264 16:03:31 -155.902170 3.6912 BFGS: 265 16:03:32 -155.974238 3.7060 BFGS: 266 16:03:32 -156.046537 3.7209 BFGS: 267 16:03:32 -156.119067 3.7359 BFGS: 268 16:03:32 -156.191945 3.7477 BFGS: 269 16:03:32 -156.264288 3.7629 BFGS: 270 16:03:32 -156.336974 3.7780 BFGS: 271 16:03:33 -156.409934 3.7931 BFGS: 272 16:03:33 -156.483172 3.8082 BFGS: 273 16:03:33 -156.556673 3.8233 BFGS: 274 16:03:33 -156.630433 3.8383 BFGS: 275 16:03:33 -156.704436 3.8534 BFGS: 276 16:03:33 -156.778770 3.8685 BFGS: 277 16:03:33 -156.853065 3.8837 BFGS: 278 16:03:34 -156.927668 3.8988 BFGS: 279 16:03:34 -157.002520 3.9139 BFGS: 280 16:03:34 -157.077625 3.9291 BFGS: 281 16:03:34 -157.152985 3.9443 BFGS: 282 16:03:34 -157.228598 3.9595 BFGS: 283 16:03:34 -157.304460 3.9747 BFGS: 284 16:03:34 -157.380570 3.9899 BFGS: 285 16:03:35 -157.457100 4.0020 BFGS: 286 16:03:35 -157.532900 4.0176 BFGS: 287 16:03:35 -157.609125 4.0322 BFGS: 288 16:03:35 -157.685619 4.0477 BFGS: 289 16:03:35 -157.762414 4.0631 BFGS: 290 16:03:35 -157.839497 4.0785 BFGS: 291 16:03:36 -157.916860 4.0939 BFGS: 292 16:03:36 -157.994474 4.1094 BFGS: 293 16:03:36 -158.072349 4.1248 BFGS: 294 16:03:36 -158.150663 4.1398 BFGS: 295 16:03:36 -158.228174 4.1557 BFGS: 296 16:03:36 -158.306116 4.1714 BFGS: 297 16:03:37 -158.384419 4.1870 BFGS: 298 16:03:37 -158.463207 4.2027 BFGS: 299 16:03:37 -158.541503 4.2180 BFGS: 300 16:03:37 -158.619849 4.2339 BFGS: 301 16:03:37 -158.698536 4.2495 BFGS: 302 16:03:37 -158.777602 4.2652 BFGS: 303 16:03:37 -158.856832 4.2811 BFGS: 304 16:03:38 -158.936363 4.2969 BFGS: 305 16:03:38 -159.016194 4.3128 BFGS: 306 16:03:38 -159.096321 4.3286 BFGS: 307 16:03:38 -159.176750 4.3446 BFGS: 308 16:03:38 -159.257447 4.3604 BFGS: 309 16:03:38 -159.338450 4.3762 BFGS: 310 16:03:38 -159.419761 4.3920 BFGS: 311 16:03:39 -159.501383 4.4078 BFGS: 312 16:03:39 -159.583320 4.4236 BFGS: 313 16:03:39 -159.665577 4.4394 BFGS: 314 16:03:39 -159.748158 4.4552 BFGS: 315 16:03:39 -159.831068 4.4709 BFGS: 316 16:03:39 -159.914313 4.4866 BFGS: 317 16:03:39 -159.997897 4.5023 BFGS: 318 16:03:40 -160.081828 4.5180 BFGS: 319 16:03:40 -160.166111 4.5337 BFGS: 320 16:03:40 -160.250821 4.5493 BFGS: 321 16:03:40 -160.335612 4.5650 BFGS: 322 16:03:40 -160.420764 4.5807 BFGS: 323 16:03:40 -160.506319 4.5963 BFGS: 324 16:03:40 -160.592291 4.6119 BFGS: 325 16:03:40 -160.678627 4.6275 BFGS: 326 16:03:41 -160.765359 4.6430 BFGS: 327 16:03:41 -160.852508 4.6586 BFGS: 328 16:03:41 -160.940136 4.6740 BFGS: 329 16:03:41 -161.028043 4.6895 BFGS: 330 16:03:41 -161.116393 4.7050 BFGS: 331 16:03:42 -161.205215 4.7205 BFGS: 332 16:03:42 -161.294380 4.7360 BFGS: 333 16:03:42 -161.384024 4.7513 BFGS: 334 16:03:42 -161.474114 4.7666 BFGS: 335 16:03:43 -161.564734 4.7817 BFGS: 336 16:03:43 -161.655737 4.7970 BFGS: 337 16:03:43 -161.747258 4.8122 BFGS: 338 16:03:43 -161.839304 4.8274 BFGS: 339 16:03:43 -161.931846 4.8425 BFGS: 340 16:03:44 -162.024926 4.8575 BFGS: 341 16:03:44 -162.118551 4.8725 BFGS: 342 16:03:44 -162.212728 4.8875 BFGS: 343 16:03:44 -162.307463 4.9024 BFGS: 344 16:03:45 -162.402772 4.9172 BFGS: 345 16:03:45 -162.498657 4.9319 BFGS: 346 16:03:45 -162.595095 4.9466 BFGS: 347 16:03:45 -162.692134 4.9613 BFGS: 348 16:03:45 -162.789784 4.9759 BFGS: 349 16:03:45 -162.888098 4.9898 BFGS: 350 16:03:46 -162.986705 5.0044 BFGS: 351 16:03:46 -163.085999 5.0188 BFGS: 352 16:03:46 -163.185969 5.0332 BFGS: 353 16:03:46 -163.286610 5.0475 BFGS: 354 16:03:46 -163.387925 5.0617 BFGS: 355 16:03:46 -163.489917 5.0758 BFGS: 356 16:03:46 -163.592588 5.0899 BFGS: 357 16:03:47 -163.695949 5.1039 BFGS: 358 16:03:47 -163.800007 5.1178 BFGS: 359 16:03:47 -163.904769 5.1317 BFGS: 360 16:03:47 -164.010246 5.1454 BFGS: 361 16:03:47 -164.116409 5.1591 BFGS: 362 16:03:47 -164.223299 5.1727 BFGS: 363 16:03:47 -164.330921 5.1863 BFGS: 364 16:03:47 -164.439280 5.1997 BFGS: 365 16:03:48 -164.548390 5.2131 BFGS: 366 16:03:48 -164.658194 5.2264 BFGS: 367 16:03:48 -164.768770 5.2396 BFGS: 368 16:03:48 -164.879802 5.2529 BFGS: 369 16:03:48 -164.991665 5.2661 BFGS: 370 16:03:48 -165.104245 5.2792 BFGS: 371 16:03:48 -165.217542 5.2922 BFGS: 372 16:03:48 -165.331663 5.3052 BFGS: 373 16:03:49 -165.446225 5.3182 BFGS: 374 16:03:49 -165.561676 5.3309 BFGS: 375 16:03:49 -165.677607 5.3432 BFGS: 376 16:03:49 -165.794069 5.3561 BFGS: 377 16:03:49 -165.911433 5.3688 BFGS: 378 16:03:49 -166.029664 5.3815 BFGS: 379 16:03:49 -166.148802 5.3941 BFGS: 380 16:03:50 -166.268837 5.4066 BFGS: 381 16:03:50 -166.389762 5.4190 BFGS: 382 16:03:50 -166.511577 5.4313 BFGS: 383 16:03:50 -166.634282 5.4434 BFGS: 384 16:03:50 -166.757882 5.4555 BFGS: 385 16:03:50 -166.882480 5.4669 BFGS: 386 16:03:50 -167.007529 5.4789 BFGS: 387 16:03:51 -167.133531 5.4908 BFGS: 388 16:03:51 -167.260494 5.5024 BFGS: 389 16:03:51 -167.388539 5.5134 BFGS: 390 16:03:51 -167.516986 5.5250 BFGS: 391 16:03:51 -167.646502 5.5363 BFGS: 392 16:03:51 -167.776634 5.5477 BFGS: 393 16:03:51 -167.907869 5.5589 BFGS: 394 16:03:51 -168.040266 5.5696 BFGS: 395 16:03:52 -168.173059 5.5807 BFGS: 396 16:03:52 -168.305675 5.5918 BFGS: 397 16:03:52 -168.439706 5.6019 BFGS: 398 16:03:52 -168.571918 5.6102 BFGS: 399 16:03:52 -168.704577 5.6215 BFGS: 400 16:03:52 -168.838996 5.6325 BFGS: 401 16:03:52 -168.975138 5.6430 BFGS: 402 16:03:52 -169.112173 5.6534 BFGS: 403 16:03:53 -169.250790 5.6634 BFGS: 404 16:03:53 -169.390951 5.6730 BFGS: 405 16:03:53 -169.532654 5.6821 BFGS: 406 16:03:53 -169.675814 5.6908 BFGS: 407 16:03:53 -169.820593 5.6989 BFGS: 408 16:03:53 -169.966617 5.7064 BFGS: 409 16:03:53 -170.113618 5.7137 BFGS: 410 16:03:53 -170.262895 5.7199 BFGS: 411 16:03:54 -170.413022 5.7260 BFGS: 412 16:03:54 -170.565401 5.7308 BFGS: 413 16:03:54 -170.720130 5.7345 BFGS: 414 16:03:54 -170.877878 5.7336 BFGS: 415 16:03:54 -171.036562 5.7347 BFGS: 416 16:03:54 -171.198675 5.7339 BFGS: 417 16:03:54 -171.364703 5.7302 BFGS: 418 16:03:55 -171.534740 5.7234 BFGS: 419 16:03:55 -171.710809 5.7118 BFGS: 420 16:03:55 -171.894195 5.6935 BFGS: 421 16:03:55 -172.090452 5.6631 BFGS: 422 16:03:55 -172.311513 5.6039 BFGS: 423 16:03:55 -172.491164 5.4984 BFGS: 424 16:03:55 -172.594828 5.4173 BFGS: 425 16:03:55 -172.673652 5.3596 BFGS: 426 16:03:56 -172.747430 5.3078 BFGS: 427 16:03:56 -172.818990 5.2583 BFGS: 428 16:03:56 -172.888877 5.2129 BFGS: 429 16:03:56 -172.957465 5.1639 BFGS: 430 16:03:56 -173.023821 5.1155 BFGS: 431 16:03:56 -173.087877 5.0674 BFGS: 432 16:03:56 -173.149530 5.0197 BFGS: 433 16:03:57 -173.208833 4.9720 BFGS: 434 16:03:57 -173.265550 4.9237 BFGS: 435 16:03:57 -173.319755 4.8754 BFGS: 436 16:03:57 -173.371417 4.8271 BFGS: 437 16:03:57 -173.420533 4.7788 BFGS: 438 16:03:57 -173.467287 4.7306 BFGS: 439 16:03:57 -173.511432 4.6821 BFGS: 440 16:03:57 -173.553205 4.6335 BFGS: 441 16:03:58 -173.592696 4.5849 BFGS: 442 16:03:58 -173.630143 4.5403 BFGS: 443 16:03:58 -173.665046 4.4914 BFGS: 444 16:03:58 -173.697956 4.4424 BFGS: 445 16:03:58 -173.729034 4.3931 BFGS: 446 16:03:58 -173.758857 4.3435 BFGS: 447 16:03:58 -173.786789 4.2933 BFGS: 448 16:03:59 -173.813620 4.2426 BFGS: 449 16:03:59 -173.839940 4.1908 BFGS: 450 16:03:59 -173.866890 4.1383 BFGS: 451 16:03:59 -173.897210 4.0810 BFGS: 452 16:03:59 -173.927710 4.0404 BFGS: 453 16:04:00 -173.962718 4.0430 BFGS: 454 16:04:00 -173.984358 4.0699 BFGS: 455 16:04:00 -174.001747 4.1023 BFGS: 456 16:04:00 -174.016735 4.1363 BFGS: 457 16:04:00 -174.029508 4.1721 BFGS: 458 16:04:00 -174.040045 4.2091 BFGS: 459 16:04:01 -174.048366 4.2471 BFGS: 460 16:04:01 -174.054598 4.2861 BFGS: 461 16:04:01 -174.058935 4.3237 BFGS: 462 16:04:01 -174.061096 4.3413 BFGS: 463 16:04:01 -174.063581 4.3574 BFGS: 464 16:04:01 -174.065325 4.3571 BFGS: 465 16:04:01 -174.066985 4.3442 BFGS: 466 16:04:01 -174.067864 4.3314 BFGS: 467 16:04:02 -174.068716 4.3191 BFGS: 468 16:04:02 -174.069541 4.3126 BFGS: 469 16:04:02 -174.070266 4.3130 BFGS: 470 16:04:02 -174.070683 4.3187 BFGS: 471 16:04:02 -174.070928 4.3244 BFGS: 472 16:04:02 -174.071100 4.3276 BFGS: 473 16:04:02 -174.071232 4.3278 BFGS: 474 16:04:03 -174.071318 4.3253 BFGS: 475 16:04:03 -174.071363 4.3222 BFGS: 476 16:04:03 -174.071385 4.3197 BFGS: 477 16:04:03 -174.071395 4.3181 BFGS: 478 16:04:03 -174.071400 4.3172 BFGS: 479 16:04:03 -174.071402 4.3166 BFGS: 480 16:04:03 -174.071404 4.3164 BFGS: 481 16:04:03 -174.071405 4.3164 BFGS: 482 16:04:04 -174.071405 4.3165 BFGS: 483 16:04:04 -174.071406 4.3166 BFGS: 484 16:04:04 -174.071406 4.3167 BFGS: 485 16:04:04 -174.071406 4.3167 BFGS: 486 16:04:04 -174.071406 4.3167 BFGS: 487 16:04:04 -174.071406 4.3167 BFGS: 488 16:04:04 -174.071406 4.3167 BFGS: 489 16:04:04 -174.071406 4.3167 BFGS: 490 16:04:05 -174.071406 4.3167 BFGS: 491 16:04:05 -174.071406 4.3166 BFGS: 492 16:04:05 -174.071406 4.3166 BFGS: 493 16:04:05 -174.071406 4.3165 BFGS: 494 16:04:05 -174.071406 4.3164 BFGS: 495 16:04:05 -174.071406 4.3162 BFGS: 496 16:04:05 -174.071407 4.3159 BFGS: 497 16:04:05 -174.071408 4.3154 BFGS: 498 16:04:06 -174.071412 4.3147 BFGS: 499 16:04:06 -174.071423 4.3134 BFGS: 500 16:04:06 -174.071451 4.3114 BFGS: 501 16:04:06 -174.071524 4.3082 BFGS: 502 16:04:06 -174.071715 4.3030 BFGS: 503 16:04:06 -174.072215 4.2946 BFGS: 504 16:04:06 -174.073521 4.2809 BFGS: 505 16:04:07 -174.076932 4.2585 BFGS: 506 16:04:07 -174.085829 4.2214 BFGS: 507 16:04:07 -174.103181 4.1776 BFGS: 508 16:04:07 -174.132746 4.1297 BFGS: 509 16:04:08 -174.179313 4.0762 BFGS: 510 16:04:08 -174.247819 4.0155 BFGS: 511 16:04:08 -174.344851 3.9462 BFGS: 512 16:04:08 -174.475129 3.8650 BFGS: 513 16:04:09 -174.653256 3.7681 BFGS: 514 16:04:09 -174.897315 3.6486 BFGS: 515 16:04:09 -175.205682 3.5106 BFGS: 516 16:04:09 -175.512355 3.3841 BFGS: 517 16:04:10 -175.819560 3.2671 BFGS: 518 16:04:10 -176.128544 3.1578 BFGS: 519 16:04:10 -176.440023 3.0551 BFGS: 520 16:04:10 -176.754398 2.9582 BFGS: 521 16:04:10 -177.071832 2.8661 BFGS: 522 16:04:11 -177.392535 2.7817 BFGS: 523 16:04:11 -177.721659 2.6959 BFGS: 524 16:04:11 -178.050439 2.6150 BFGS: 525 16:04:11 -178.380660 2.5379 BFGS: 526 16:04:12 -178.713004 2.4642 BFGS: 527 16:04:12 -179.044841 2.3942 BFGS: 528 16:04:12 -179.354553 2.3321 BFGS: 529 16:04:12 -179.646753 2.2756 BFGS: 530 16:04:12 -179.922274 2.2259 BFGS: 531 16:04:12 -180.187276 2.1801 BFGS: 532 16:04:13 -180.442538 2.1380 BFGS: 533 16:04:13 -180.689745 2.0991 BFGS: 534 16:04:13 -180.929985 2.0629 BFGS: 535 16:04:13 -181.159632 2.0310 BFGS: 536 16:04:14 -181.385881 2.0006 BFGS: 537 16:04:14 -181.608398 1.9750 BFGS: 538 16:04:14 -181.832324 1.9467 BFGS: 539 16:04:14 -182.049090 1.9199 BFGS: 540 16:04:15 -182.261687 1.8946 BFGS: 541 16:04:15 -182.470923 1.8704 BFGS: 542 16:04:15 -182.677675 1.8470 BFGS: 543 16:04:15 -182.882107 1.8252 BFGS: 544 16:04:15 -183.085054 1.8028 BFGS: 545 16:04:16 -183.285764 1.7808 BFGS: 546 16:04:16 -183.484896 1.7586 BFGS: 547 16:04:16 -183.680069 1.7377 BFGS: 548 16:04:16 -183.875387 1.7160 BFGS: 549 16:04:17 -184.070003 1.6937 BFGS: 550 16:04:17 -184.263967 1.6705 BFGS: 551 16:04:17 -184.458029 1.6458 BFGS: 552 16:04:17 -184.647915 1.6234 BFGS: 553 16:04:17 -184.837702 1.5983 BFGS: 554 16:04:18 -185.027975 1.5707 BFGS: 555 16:04:18 -185.218851 1.5407 BFGS: 556 16:04:18 -185.410034 1.5076 BFGS: 557 16:04:18 -185.598814 1.4730 BFGS: 558 16:04:19 -185.787656 1.4355 BFGS: 559 16:04:19 -185.977411 1.3940 BFGS: 560 16:04:19 -186.166041 1.3494 BFGS: 561 16:04:19 -186.345051 1.3029 BFGS: 562 16:04:19 -186.513052 1.2554 BFGS: 563 16:04:20 -186.670684 1.2067 BFGS: 564 16:04:20 -186.818507 1.1572 BFGS: 565 16:04:20 -186.957020 1.1070 BFGS: 566 16:04:20 -187.086675 1.0560 BFGS: 567 16:04:20 -187.208047 1.0079 BFGS: 568 16:04:21 -187.322478 0.9554 BFGS: 569 16:04:21 -187.427240 0.9031 BFGS: 570 16:04:21 -187.525303 0.8505 BFGS: 571 16:04:21 -187.615755 0.7977 BFGS: 572 16:04:21 -187.699366 0.7447 BFGS: 573 16:04:22 -187.776096 0.6917 BFGS: 574 16:04:22 -187.846299 0.6387 BFGS: 575 16:04:22 -187.910093 0.5860 BFGS: 576 16:04:22 -187.967661 0.5330 BFGS: 577 16:04:22 -188.019194 0.4800 BFGS: 578 16:04:22 -188.064794 0.4272 BFGS: 579 16:04:23 -188.104643 0.3746 BFGS: 580 16:04:23 -188.138854 0.3221 BFGS: 581 16:04:23 -188.167584 0.2698 BFGS: 582 16:04:23 -188.190943 0.2176 BFGS: 583 16:04:23 -188.209078 0.1656 BFGS: 584 16:04:24 -188.222103 0.1138 BFGS: 585 16:04:24 -188.230174 0.0774 BFGS: 586 16:04:24 -188.233482 0.0723 BFGS: 587 16:04:24 -188.233884 0.0625 BFGS: 588 16:04:24 -188.234761 0.0221 BFGS: 589 16:04:25 -188.234978 0.0053 BFGS: 590 16:04:25 -188.235014 0.0043 BFGS: 591 16:04:25 -188.235018 0.0016 BFGS: 592 16:04:25 -188.235019 0.0008 BFGS: 593 16:04:25 -188.235019 0.0004 BFGS: 594 16:04:26 -188.235019 0.0001 BFGS: 595 16:04:26 -188.235019 0.0000 BFGS: 596 16:04:26 -188.235019 0.0000 BFGS: 597 16:04:26 -188.235019 0.0000 BFGS: 598 16:04:27 -188.235019 0.0000 BFGS: 599 16:04:27 -188.235019 0.0000 BFGS: 600 16:04:27 -188.235019 0.0000 BFGS: 601 16:04:27 -188.235019 0.0000 BFGS: 602 16:04:27 -188.235019 0.0000 Minimization converged after 602 steps. Maximum force component: 5.752397434219391e-09 eV/Angstrom Maximum stress component: 5.428677262912849e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.25209344e-30 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [0.00000000e+00 0.00000000e+00 8.74564112e-01] [0.00000000e+00 0.00000000e+00 1.25435888e-01] [6.66666667e-01 3.33333333e-01 2.07897445e-01] [6.66666667e-01 3.33333333e-01 4.58769222e-01] [3.33333333e-01 6.66666667e-01 5.41230778e-01] [3.33333333e-01 6.66666667e-01 7.92102555e-01] [0.00000000e+00 8.60658134e-30 2.91300114e-01] [2.83818909e-29 5.16394880e-29 7.08699886e-01] [6.66666667e-01 3.33333333e-01 6.24633447e-01] [6.66666667e-01 3.33333333e-01 4.20332192e-02] [3.33333333e-01 6.66666667e-01 9.57966781e-01] [3.33333333e-01 6.66666667e-01 3.75366553e-01] [1.85037171e-17 1.72131627e-29 4.17651009e-01] [4.85202945e-17 1.71055457e-16 5.82348991e-01] [6.66666667e-01 3.33333333e-01 7.50984342e-01] [6.66666667e-01 3.33333333e-01 9.15682325e-01] [3.33333333e-01 6.66666667e-01 8.43176754e-02] [3.33333333e-01 6.66666667e-01 2.49015658e-01] [1.85037171e-17 0.00000000e+00 6.45505918e-01] [4.85202945e-17 1.71055457e-16 3.54494082e-01] [6.66666667e-01 3.33333333e-01 9.78839252e-01] [6.66666667e-01 3.33333333e-01 6.87827415e-01] [3.33333333e-01 6.66666667e-01 3.12172585e-01] [3.33333333e-01 6.66666667e-01 2.11607483e-02] [9.71180803e-29 1.89344789e-28 9.37184711e-01] [0.00000000e+00 5.37911334e-30 6.28152891e-02] [6.66666667e-01 3.33333333e-01 2.70518044e-01] [6.66666667e-01 3.33333333e-01 3.96148622e-01] [3.33333333e-01 6.66666667e-01 6.03851378e-01] [3.33333333e-01 6.66666667e-01 7.29481956e-01] [0.00000000e+00 0.00000000e+00 8.11979253e-01] [2.80438132e-29 0.00000000e+00 1.88020747e-01] [6.66666667e-01 3.33333333e-01 1.45312587e-01] [6.66666667e-01 3.33333333e-01 5.21354080e-01] [3.33333333e-01 6.66666667e-01 4.78645920e-01] [3.33333333e-01 6.66666667e-01 8.54687413e-01] [0.00000000e+00 0.00000000e+00 7.71569332e-01] [5.00845850e-29 7.74592321e-29 2.28430668e-01] [6.66666667e-01 3.33333333e-01 1.04902665e-01] [6.66666667e-01 3.33333333e-01 5.61764002e-01] [3.33333333e-01 6.66666667e-01 4.38235998e-01] [3.33333333e-01 6.66666667e-01 8.95097335e-01]] cellpar = Cell([[3.3867965031298595, -1.1415656013756474e-17, 6.383692766677025e-17], [-1.6933982515649297, 2.9330518091587607, 1.3307317248242395e-14], [2.814443534681031e-15, 3.8230312433798826e-13, 32.693543293630746]]) forces = [[-3.56228181e-30 6.17005308e-30 2.79936595e-44] [-2.37485454e-30 4.11336872e-30 -4.58500589e-29] [-3.56228181e-30 6.17005308e-30 2.79936595e-44] [-1.18742727e-29 4.11336872e-30 1.84833874e-44] [ 1.18742727e-29 -4.11336872e-30 5.73125737e-30] [-1.18742727e-29 4.11336872e-30 1.84833874e-44] [-1.75146879e-25 -2.37909561e-23 -2.03453875e-09] [ 1.75144504e-25 2.37909520e-23 2.03453875e-09] [-1.75144504e-25 -2.37909520e-23 -2.03453875e-09] [ 1.75146879e-25 2.37909561e-23 2.03453875e-09] [-1.75146879e-25 -2.37909561e-23 -2.03453875e-09] [ 1.75144504e-25 2.37909520e-23 2.03453875e-09] [-4.95208127e-25 -6.72658663e-23 -5.75239743e-09] [ 4.95208127e-25 6.72658498e-23 5.75239743e-09] [-4.95208127e-25 -6.72658663e-23 -5.75239743e-09] [ 4.95204565e-25 6.72658560e-23 5.75239743e-09] [-4.95209908e-25 -6.72658653e-23 -5.75239743e-09] [ 4.95201002e-25 6.72658653e-23 5.75239743e-09] [ 1.16145832e-25 1.57761472e-23 1.34913473e-09] [-1.16149394e-25 -1.57761493e-23 -1.34913473e-09] [ 1.16141082e-25 1.57761472e-23 1.34913473e-09] [-1.16141082e-25 -1.57761554e-23 -1.34913473e-09] [ 1.16145832e-25 1.57761472e-23 1.34913473e-09] [-1.16149394e-25 -1.57761493e-23 -1.34913473e-09] [-2.10062880e-25 -2.85355870e-23 -2.44028675e-09] [ 2.10066443e-25 2.85355850e-23 2.44028675e-09] [-2.10065255e-25 -2.85355870e-23 -2.44028675e-09] [ 2.10062880e-25 2.85355870e-23 2.44028675e-09] [-2.10062880e-25 -2.85355870e-23 -2.44028675e-09] [ 2.10066517e-25 2.85355848e-23 2.44028675e-09] [ 1.43787894e-25 1.95326409e-23 1.67037925e-09] [-1.43790863e-25 -1.95326481e-23 -1.67037925e-09] [ 1.43786113e-25 1.95326399e-23 1.67037925e-09] [-1.43794425e-25 -1.95326460e-23 -1.67037925e-09] [ 1.43787894e-25 1.95326409e-23 1.67037925e-09] [-1.43790863e-25 -1.95326481e-23 -1.67037925e-09] [ 3.64828735e-25 4.95569243e-23 4.23797596e-09] [-3.64833485e-25 -4.95569202e-23 -4.23797596e-09] [ 3.64833485e-25 4.95569202e-23 4.23797596e-09] [-3.64828735e-25 -4.95569243e-23 -4.23797596e-09] [ 3.64828587e-25 4.95569241e-23 4.23797596e-09] [-3.64834524e-25 -4.95569205e-23 -4.23797596e-09] [-1.53561723e-25 -2.08587487e-23 -1.78378437e-09] [ 1.53570035e-25 2.08587467e-23 1.78378437e-09] [-1.53560536e-25 -2.08587467e-23 -1.78378437e-09] [ 1.53564098e-25 2.08587446e-23 1.78378437e-09] [-1.53563801e-25 -2.08587467e-23 -1.78378437e-09] [ 1.53562911e-25 2.08587446e-23 1.78378437e-09]] stress = [ 5.42867726e-11 5.42867726e-11 2.41226441e-11 -7.53360946e-25 1.01996203e-26 -9.63418272e-26] energy per atom = -3.9215629013959714 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0