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 10:41:03 -123.819852 2.467015 BFGS: 1 10:41:03 -124.107870 2.459405 BFGS: 2 10:41:03 -124.504814 2.447018 BFGS: 3 10:41:03 -124.890908 2.433156 BFGS: 4 10:41:03 -125.267460 2.418031 BFGS: 5 10:41:03 -125.635335 2.401477 BFGS: 6 10:41:03 -125.995195 2.383748 BFGS: 7 10:41:03 -126.347555 2.364909 BFGS: 8 10:41:03 -126.692845 2.345045 BFGS: 9 10:41:04 -127.031433 2.324140 BFGS: 10 10:41:04 -127.363645 2.302429 BFGS: 11 10:41:04 -127.689762 2.279603 BFGS: 12 10:41:04 -128.010045 2.255853 BFGS: 13 10:41:04 -128.324728 2.231198 BFGS: 14 10:41:04 -128.634019 2.205650 BFGS: 15 10:41:04 -128.938103 2.179221 BFGS: 16 10:41:04 -129.237145 2.151916 BFGS: 17 10:41:04 -129.531287 2.123739 BFGS: 18 10:41:04 -129.820652 2.094786 BFGS: 19 10:41:04 -130.105347 2.064865 BFGS: 20 10:41:05 -130.385448 2.034067 BFGS: 21 10:41:05 -130.661021 2.002482 BFGS: 22 10:41:05 -130.932101 1.969911 BFGS: 23 10:41:05 -131.198704 1.936438 BFGS: 24 10:41:05 -131.460829 1.902052 BFGS: 25 10:41:05 -131.718458 1.866825 BFGS: 26 10:41:05 -131.971559 1.830574 BFGS: 27 10:41:05 -132.220052 1.793367 BFGS: 28 10:41:05 -132.463853 1.755188 BFGS: 29 10:41:05 -132.702859 1.716018 BFGS: 30 10:41:05 -132.936948 1.675840 BFGS: 31 10:41:05 -133.165980 1.634634 BFGS: 32 10:41:06 -133.389796 1.592379 BFGS: 33 10:41:06 -133.608224 1.549053 BFGS: 34 10:41:06 -133.821115 1.504633 BFGS: 35 10:41:06 -134.028221 1.459098 BFGS: 36 10:41:06 -134.229594 1.412764 BFGS: 37 10:41:06 -134.425371 1.365115 BFGS: 38 10:41:06 -134.615090 1.316415 BFGS: 39 10:41:06 -134.798201 1.266114 BFGS: 40 10:41:07 -134.974367 1.214865 BFGS: 41 10:41:07 -135.143297 1.162027 BFGS: 42 10:41:07 -135.304725 1.107904 BFGS: 43 10:41:07 -135.458377 1.052472 BFGS: 44 10:41:07 -135.603982 0.995711 BFGS: 45 10:41:07 -135.741263 0.937598 BFGS: 46 10:41:07 -135.869948 0.878115 BFGS: 47 10:41:08 -135.989856 0.821053 BFGS: 48 10:41:08 -136.100798 0.762653 BFGS: 49 10:41:08 -136.202438 0.699407 BFGS: 50 10:41:08 -136.294636 0.638264 BFGS: 51 10:41:08 -136.377118 0.571913 BFGS: 52 10:41:08 -136.449489 0.504224 BFGS: 53 10:41:08 -136.511524 0.435043 BFGS: 54 10:41:08 -136.563026 0.364655 BFGS: 55 10:41:08 -136.603822 0.292924 BFGS: 56 10:41:09 -136.633752 0.219756 BFGS: 57 10:41:09 -136.652707 0.145509 BFGS: 58 10:41:09 -136.660722 0.070673 BFGS: 59 10:41:09 -136.661127 0.052258 BFGS: 60 10:41:09 -136.661233 0.049915 BFGS: 61 10:41:09 -136.662136 0.049424 BFGS: 62 10:41:09 -136.662886 0.055098 BFGS: 63 10:41:09 -136.664149 0.087245 BFGS: 64 10:41:09 -136.666058 0.124992 BFGS: 65 10:41:09 -136.669091 0.154748 BFGS: 66 10:41:09 -136.672354 0.171133 BFGS: 67 10:41:10 -136.675816 0.181703 BFGS: 68 10:41:10 -136.679417 0.189722 BFGS: 69 10:41:10 -136.683085 0.196834 BFGS: 70 10:41:10 -136.686939 0.202627 BFGS: 71 10:41:10 -136.691087 0.206808 BFGS: 72 10:41:10 -136.695611 0.209357 BFGS: 73 10:41:10 -136.700568 0.210413 BFGS: 74 10:41:10 -136.706005 0.210184 BFGS: 75 10:41:11 -136.711956 0.221030 BFGS: 76 10:41:11 -136.718450 0.232158 BFGS: 77 10:41:11 -136.725513 0.242876 BFGS: 78 10:41:11 -136.733166 0.253233 BFGS: 79 10:41:11 -136.741428 0.263279 BFGS: 80 10:41:11 -136.750318 0.273059 BFGS: 81 10:41:11 -136.759851 0.282615 BFGS: 82 10:41:12 -136.770042 0.291983 BFGS: 83 10:41:12 -136.780905 0.301195 BFGS: 84 10:41:12 -136.792451 0.310276 BFGS: 85 10:41:12 -136.804692 0.319250 BFGS: 86 10:41:12 -136.817636 0.328135 BFGS: 87 10:41:12 -136.831293 0.336949 BFGS: 88 10:41:12 -136.845669 0.345705 BFGS: 89 10:41:13 -136.860771 0.354416 BFGS: 90 10:41:13 -136.876604 0.363092 BFGS: 91 10:41:13 -136.893173 0.371743 BFGS: 92 10:41:13 -136.910482 0.380375 BFGS: 93 10:41:13 -136.928535 0.388998 BFGS: 94 10:41:13 -136.947334 0.397616 BFGS: 95 10:41:13 -136.966881 0.406236 BFGS: 96 10:41:13 -136.987180 0.414863 BFGS: 97 10:41:13 -137.008785 0.434464 BFGS: 98 10:41:13 -137.030695 0.441040 BFGS: 99 10:41:14 -137.053745 0.448929 BFGS: 100 10:41:14 -137.077778 0.468252 BFGS: 101 10:41:14 -137.102288 0.473603 BFGS: 102 10:41:14 -137.128957 0.483048 BFGS: 103 10:41:14 -137.156809 0.493618 BFGS: 104 10:41:14 -137.185046 0.504500 BFGS: 105 10:41:14 -137.213721 0.512636 BFGS: 106 10:41:15 -137.243941 0.522908 BFGS: 107 10:41:15 -137.274591 0.532109 BFGS: 108 10:41:15 -137.305970 0.541237 BFGS: 109 10:41:15 -137.338124 0.550414 BFGS: 110 10:41:15 -137.371069 0.559665 BFGS: 111 10:41:15 -137.404814 0.569000 BFGS: 112 10:41:15 -137.439367 0.578424 BFGS: 113 10:41:15 -137.474736 0.587943 BFGS: 114 10:41:15 -137.510941 0.597875 BFGS: 115 10:41:15 -137.547961 0.607544 BFGS: 116 10:41:15 -137.585851 0.617662 BFGS: 117 10:41:16 -137.624579 0.627540 BFGS: 118 10:41:16 -137.664202 0.637598 BFGS: 119 10:41:16 -137.704713 0.647798 BFGS: 120 10:41:16 -137.746124 0.658138 BFGS: 121 10:41:16 -137.788449 0.668622 BFGS: 122 10:41:17 -137.831704 0.679259 BFGS: 123 10:41:17 -137.875908 0.690057 BFGS: 124 10:41:17 -137.921080 0.701024 BFGS: 125 10:41:17 -137.967242 0.712171 BFGS: 126 10:41:17 -138.014415 0.723507 BFGS: 127 10:41:17 -138.062626 0.735044 BFGS: 128 10:41:18 -138.111928 0.748634 BFGS: 129 10:41:18 -138.162016 0.760014 BFGS: 130 10:41:18 -138.213508 0.772123 BFGS: 131 10:41:18 -138.266210 0.784574 BFGS: 132 10:41:18 -138.320117 0.797308 BFGS: 133 10:41:19 -138.375261 0.810329 BFGS: 134 10:41:19 -138.431685 0.823654 BFGS: 135 10:41:19 -138.489436 0.837260 BFGS: 136 10:41:19 -138.548586 0.851278 BFGS: 137 10:41:19 -138.609160 0.865640 BFGS: 138 10:41:19 -138.671232 0.880393 BFGS: 139 10:41:19 -138.734877 0.895567 BFGS: 140 10:41:19 -138.800201 0.912735 BFGS: 141 10:41:19 -138.867083 0.928450 BFGS: 142 10:41:19 -138.936048 0.945105 BFGS: 143 10:41:20 -139.006961 0.962333 BFGS: 144 10:41:20 -139.079943 0.980182 BFGS: 145 10:41:20 -139.155132 0.998704 BFGS: 146 10:41:20 -139.232684 1.017960 BFGS: 147 10:41:20 -139.312781 1.038019 BFGS: 148 10:41:20 -139.395626 1.058959 BFGS: 149 10:41:20 -139.481459 1.080871 BFGS: 150 10:41:20 -139.570556 1.104406 BFGS: 151 10:41:20 -139.663214 1.128537 BFGS: 152 10:41:20 -139.759885 1.154048 BFGS: 153 10:41:20 -139.860988 1.181061 BFGS: 154 10:41:20 -139.967066 1.209765 BFGS: 155 10:41:20 -140.079093 1.253575 BFGS: 156 10:41:21 -140.197524 1.286270 BFGS: 157 10:41:21 -140.323757 1.321673 BFGS: 158 10:41:21 -140.458776 1.360049 BFGS: 159 10:41:21 -140.604188 1.401864 BFGS: 160 10:41:21 -140.762128 1.447740 BFGS: 161 10:41:21 -140.935428 1.498457 BFGS: 162 10:41:21 -141.127909 1.555004 BFGS: 163 10:41:21 -141.344825 1.618626 BFGS: 164 10:41:21 -141.593535 1.690877 BFGS: 165 10:41:21 -141.884573 1.775230 BFGS: 166 10:41:21 -142.233436 1.870819 BFGS: 167 10:41:21 -142.659797 1.980309 BFGS: 168 10:41:21 -143.191318 2.103368 BFGS: 169 10:41:21 -143.853703 2.241367 BFGS: 170 10:41:22 -144.642534 2.476984 BFGS: 171 10:41:22 -145.467482 2.523664 BFGS: 172 10:41:22 -146.017468 2.334385 BFGS: 173 10:41:22 -146.474727 2.513305 BFGS: 174 10:41:22 -146.797288 2.706578 BFGS: 175 10:41:22 -147.001497 2.846898 BFGS: 176 10:41:22 -147.160354 2.926349 BFGS: 177 10:41:22 -147.319585 2.966252 BFGS: 178 10:41:22 -147.486626 2.985090 BFGS: 179 10:41:22 -147.658978 2.992813 BFGS: 180 10:41:22 -147.833691 2.994185 BFGS: 181 10:41:22 -148.008433 2.991414 BFGS: 182 10:41:22 -148.181681 2.987408 BFGS: 183 10:41:23 -148.352574 2.982524 BFGS: 184 10:41:23 -148.520675 2.977340 BFGS: 185 10:41:23 -148.685798 2.972189 BFGS: 186 10:41:23 -148.847893 2.967264 BFGS: 187 10:41:23 -149.007001 2.962638 BFGS: 188 10:41:23 -149.163197 2.958496 BFGS: 189 10:41:23 -149.316480 2.954786 BFGS: 190 10:41:23 -149.466870 2.951539 BFGS: 191 10:41:23 -149.614386 2.948780 BFGS: 192 10:41:23 -149.759044 2.946525 BFGS: 193 10:41:23 -149.900854 2.944783 BFGS: 194 10:41:23 -150.039840 2.943563 BFGS: 195 10:41:24 -150.175989 2.942880 BFGS: 196 10:41:24 -150.309324 2.942727 BFGS: 197 10:41:24 -150.439855 2.943109 BFGS: 198 10:41:24 -150.567598 2.944017 BFGS: 199 10:41:24 -150.692622 2.945323 BFGS: 200 10:41:24 -150.815311 2.947924 BFGS: 201 10:41:24 -150.935500 2.950498 BFGS: 202 10:41:24 -151.053019 2.953528 BFGS: 203 10:41:24 -151.168279 2.956282 BFGS: 204 10:41:24 -151.280901 2.960327 BFGS: 205 10:41:24 -151.390940 2.964883 BFGS: 206 10:41:24 -151.498477 2.969024 BFGS: 207 10:41:24 -151.603561 2.974653 BFGS: 208 10:41:24 -151.706302 2.980730 BFGS: 209 10:41:25 -151.806750 2.987260 BFGS: 210 10:41:25 -151.904970 2.994856 BFGS: 211 10:41:25 -152.001055 3.002202 BFGS: 212 10:41:25 -152.095057 3.010050 BFGS: 213 10:41:25 -152.187111 3.018038 BFGS: 214 10:41:25 -152.277253 3.026779 BFGS: 215 10:41:25 -152.365626 3.035875 BFGS: 216 10:41:25 -152.452302 3.045320 BFGS: 217 10:41:25 -152.537361 3.055107 BFGS: 218 10:41:25 -152.620887 3.065222 BFGS: 219 10:41:25 -152.702967 3.075653 BFGS: 220 10:41:26 -152.783686 3.086386 BFGS: 221 10:41:26 -152.863132 3.097404 BFGS: 222 10:41:26 -152.941389 3.108693 BFGS: 223 10:41:26 -153.018547 3.120192 BFGS: 224 10:41:26 -153.094676 3.131994 BFGS: 225 10:41:26 -153.169895 3.143862 BFGS: 226 10:41:26 -153.244247 3.156130 BFGS: 227 10:41:26 -153.317841 3.168045 BFGS: 228 10:41:26 -153.390616 3.180768 BFGS: 229 10:41:26 -153.462781 3.193633 BFGS: 230 10:41:26 -153.534383 3.206642 BFGS: 231 10:41:26 -153.605470 3.219792 BFGS: 232 10:41:26 -153.676094 3.233077 BFGS: 233 10:41:26 -153.746308 3.246489 BFGS: 234 10:41:27 -153.816160 3.260020 BFGS: 235 10:41:27 -153.885699 3.273661 BFGS: 236 10:41:27 -153.954971 3.287404 BFGS: 237 10:41:27 -154.024019 3.301241 BFGS: 238 10:41:27 -154.092882 3.315165 BFGS: 239 10:41:27 -154.161599 3.329168 BFGS: 240 10:41:27 -154.230206 3.343244 BFGS: 241 10:41:27 -154.298735 3.357387 BFGS: 242 10:41:27 -154.367217 3.371591 BFGS: 243 10:41:28 -154.435680 3.385850 BFGS: 244 10:41:28 -154.504150 3.400160 BFGS: 245 10:41:28 -154.572653 3.414515 BFGS: 246 10:41:28 -154.641209 3.428912 BFGS: 247 10:41:28 -154.709841 3.443346 BFGS: 248 10:41:28 -154.778566 3.457750 BFGS: 249 10:41:28 -154.847398 3.472250 BFGS: 250 10:41:28 -154.916358 3.486778 BFGS: 251 10:41:28 -154.985460 3.501330 BFGS: 252 10:41:28 -155.054716 3.515904 BFGS: 253 10:41:28 -155.124137 3.530498 BFGS: 254 10:41:29 -155.193770 3.544954 BFGS: 255 10:41:29 -155.263522 3.559603 BFGS: 256 10:41:29 -155.333480 3.574276 BFGS: 257 10:41:29 -155.404089 3.587628 BFGS: 258 10:41:29 -155.474533 3.602387 BFGS: 259 10:41:29 -155.545225 3.617161 BFGS: 260 10:41:29 -155.616158 3.631946 BFGS: 261 10:41:29 -155.687323 3.646744 BFGS: 262 10:41:29 -155.758728 3.661519 BFGS: 263 10:41:29 -155.830333 3.676353 BFGS: 264 10:41:30 -155.902170 3.691195 BFGS: 265 10:41:30 -155.974238 3.706046 BFGS: 266 10:41:30 -156.046537 3.720907 BFGS: 267 10:41:31 -156.119067 3.735939 BFGS: 268 10:41:31 -156.191945 3.747709 BFGS: 269 10:41:31 -156.264288 3.762907 BFGS: 270 10:41:31 -156.336974 3.778004 BFGS: 271 10:41:32 -156.409934 3.793125 BFGS: 272 10:41:32 -156.483172 3.808225 BFGS: 273 10:41:32 -156.556673 3.823316 BFGS: 274 10:41:32 -156.630433 3.838336 BFGS: 275 10:41:32 -156.704436 3.853430 BFGS: 276 10:41:32 -156.778770 3.868486 BFGS: 277 10:41:32 -156.853065 3.883669 BFGS: 278 10:41:32 -156.927668 3.898798 BFGS: 279 10:41:32 -157.002520 3.913948 BFGS: 280 10:41:32 -157.077625 3.929140 BFGS: 281 10:41:33 -157.152985 3.944333 BFGS: 282 10:41:33 -157.228598 3.959528 BFGS: 283 10:41:33 -157.304460 3.974729 BFGS: 284 10:41:33 -157.380570 3.989934 BFGS: 285 10:41:33 -157.457100 4.001985 BFGS: 286 10:41:33 -157.532900 4.017613 BFGS: 287 10:41:33 -157.609125 4.032178 BFGS: 288 10:41:34 -157.685619 4.047658 BFGS: 289 10:41:34 -157.762414 4.063106 BFGS: 290 10:41:34 -157.839497 4.078536 BFGS: 291 10:41:34 -157.916860 4.093949 BFGS: 292 10:41:34 -157.994474 4.109377 BFGS: 293 10:41:34 -158.072349 4.124805 BFGS: 294 10:41:34 -158.150663 4.139843 BFGS: 295 10:41:34 -158.228174 4.155670 BFGS: 296 10:41:35 -158.306116 4.171357 BFGS: 297 10:41:35 -158.384419 4.187021 BFGS: 298 10:41:35 -158.463207 4.202650 BFGS: 299 10:41:35 -158.541503 4.217969 BFGS: 300 10:41:35 -158.619849 4.233875 BFGS: 301 10:41:35 -158.698536 4.249522 BFGS: 302 10:41:35 -158.777602 4.265213 BFGS: 303 10:41:35 -158.856832 4.281080 BFGS: 304 10:41:35 -158.936363 4.296934 BFGS: 305 10:41:35 -159.016194 4.312777 BFGS: 306 10:41:36 -159.096321 4.328610 BFGS: 307 10:41:36 -159.176750 4.344596 BFGS: 308 10:41:36 -159.257447 4.360423 BFGS: 309 10:41:36 -159.338450 4.376240 BFGS: 310 10:41:36 -159.419761 4.392047 BFGS: 311 10:41:36 -159.501383 4.407844 BFGS: 312 10:41:36 -159.583320 4.423629 BFGS: 313 10:41:36 -159.665577 4.439402 BFGS: 314 10:41:36 -159.748158 4.455162 BFGS: 315 10:41:36 -159.831068 4.470907 BFGS: 316 10:41:36 -159.914313 4.486637 BFGS: 317 10:41:36 -159.997897 4.502349 BFGS: 318 10:41:36 -160.081828 4.518043 BFGS: 319 10:41:37 -160.166111 4.533716 BFGS: 320 10:41:37 -160.250821 4.549328 BFGS: 321 10:41:37 -160.335612 4.564971 BFGS: 322 10:41:37 -160.420764 4.580652 BFGS: 323 10:41:37 -160.506319 4.596297 BFGS: 324 10:41:37 -160.592291 4.611873 BFGS: 325 10:41:37 -160.678627 4.627461 BFGS: 326 10:41:37 -160.765359 4.643025 BFGS: 327 10:41:37 -160.852508 4.658553 BFGS: 328 10:41:37 -160.940136 4.674050 BFGS: 329 10:41:37 -161.028043 4.689549 BFGS: 330 10:41:37 -161.116393 4.705008 BFGS: 331 10:41:37 -161.205215 4.720548 BFGS: 332 10:41:38 -161.294380 4.735956 BFGS: 333 10:41:38 -161.384024 4.751270 BFGS: 334 10:41:38 -161.474114 4.766597 BFGS: 335 10:41:38 -161.564734 4.781715 BFGS: 336 10:41:38 -161.655737 4.796987 BFGS: 337 10:41:38 -161.747258 4.812202 BFGS: 338 10:41:38 -161.839304 4.827360 BFGS: 339 10:41:38 -161.931846 4.842475 BFGS: 340 10:41:38 -162.024926 4.857534 BFGS: 341 10:41:38 -162.118551 4.872535 BFGS: 342 10:41:38 -162.212728 4.887478 BFGS: 343 10:41:38 -162.307463 4.902363 BFGS: 344 10:41:38 -162.402772 4.917166 BFGS: 345 10:41:38 -162.498657 4.931920 BFGS: 346 10:41:39 -162.595095 4.946631 BFGS: 347 10:41:39 -162.692134 4.961276 BFGS: 348 10:41:39 -162.789784 4.975855 BFGS: 349 10:41:39 -162.888098 4.989808 BFGS: 350 10:41:39 -162.986705 5.004353 BFGS: 351 10:41:39 -163.085999 5.018811 BFGS: 352 10:41:39 -163.185969 5.033188 BFGS: 353 10:41:39 -163.286610 5.047489 BFGS: 354 10:41:39 -163.387925 5.061715 BFGS: 355 10:41:39 -163.489917 5.075800 BFGS: 356 10:41:39 -163.592588 5.089879 BFGS: 357 10:41:39 -163.695949 5.103884 BFGS: 358 10:41:39 -163.800007 5.117815 BFGS: 359 10:41:40 -163.904769 5.131671 BFGS: 360 10:41:40 -164.010246 5.145351 BFGS: 361 10:41:40 -164.116409 5.159064 BFGS: 362 10:41:40 -164.223299 5.172700 BFGS: 363 10:41:40 -164.330921 5.186259 BFGS: 364 10:41:40 -164.439280 5.199743 BFGS: 365 10:41:40 -164.548390 5.213080 BFGS: 366 10:41:40 -164.658194 5.226422 BFGS: 367 10:41:40 -164.768770 5.239646 BFGS: 368 10:41:40 -164.879802 5.252916 BFGS: 369 10:41:40 -164.991665 5.266076 BFGS: 370 10:41:40 -165.104245 5.279189 BFGS: 371 10:41:40 -165.217542 5.292244 BFGS: 372 10:41:41 -165.331663 5.305173 BFGS: 373 10:41:41 -165.446225 5.318181 BFGS: 374 10:41:41 -165.561676 5.330862 BFGS: 375 10:41:41 -165.677607 5.343206 BFGS: 376 10:41:41 -165.794069 5.356072 BFGS: 377 10:41:41 -165.911433 5.368843 BFGS: 378 10:41:41 -166.029664 5.381529 BFGS: 379 10:41:41 -166.148802 5.394112 BFGS: 380 10:41:41 -166.268837 5.406594 BFGS: 381 10:41:41 -166.389762 5.418978 BFGS: 382 10:41:41 -166.511577 5.431262 BFGS: 383 10:41:41 -166.634282 5.443447 BFGS: 384 10:41:41 -166.757882 5.455530 BFGS: 385 10:41:42 -166.882480 5.466946 BFGS: 386 10:41:42 -167.007529 5.478922 BFGS: 387 10:41:42 -167.133531 5.490778 BFGS: 388 10:41:42 -167.260494 5.502410 BFGS: 389 10:41:42 -167.388539 5.513422 BFGS: 390 10:41:42 -167.516986 5.525037 BFGS: 391 10:41:42 -167.646502 5.536336 BFGS: 392 10:41:42 -167.776634 5.547729 BFGS: 393 10:41:42 -167.907869 5.558893 BFGS: 394 10:41:42 -168.040266 5.569625 BFGS: 395 10:41:42 -168.173059 5.580688 BFGS: 396 10:41:42 -168.305675 5.591837 BFGS: 397 10:41:42 -168.439706 5.601932 BFGS: 398 10:41:42 -168.571918 5.610189 BFGS: 399 10:41:43 -168.704577 5.621532 BFGS: 400 10:41:43 -168.838996 5.632474 BFGS: 401 10:41:43 -168.975138 5.643007 BFGS: 402 10:41:43 -169.112173 5.653399 BFGS: 403 10:41:43 -169.250790 5.663398 BFGS: 404 10:41:43 -169.390951 5.672991 BFGS: 405 10:41:43 -169.532654 5.682116 BFGS: 406 10:41:43 -169.675814 5.690835 BFGS: 407 10:41:43 -169.820593 5.698940 BFGS: 408 10:41:43 -169.966617 5.706422 BFGS: 409 10:41:43 -170.113618 5.713692 BFGS: 410 10:41:43 -170.262895 5.719941 BFGS: 411 10:41:43 -170.413022 5.725962 BFGS: 412 10:41:43 -170.565401 5.730811 BFGS: 413 10:41:44 -170.720130 5.734487 BFGS: 414 10:41:44 -170.877878 5.733555 BFGS: 415 10:41:44 -171.036562 5.734698 BFGS: 416 10:41:44 -171.198675 5.733897 BFGS: 417 10:41:44 -171.364703 5.730190 BFGS: 418 10:41:44 -171.534740 5.723419 BFGS: 419 10:41:44 -171.710809 5.711790 BFGS: 420 10:41:44 -171.894195 5.693532 BFGS: 421 10:41:44 -172.090452 5.663127 BFGS: 422 10:41:44 -172.311513 5.603902 BFGS: 423 10:41:44 -172.491164 5.498449 BFGS: 424 10:41:44 -172.594828 5.417257 BFGS: 425 10:41:44 -172.673652 5.359609 BFGS: 426 10:41:45 -172.747430 5.307805 BFGS: 427 10:41:45 -172.818990 5.258252 BFGS: 428 10:41:45 -172.888877 5.212853 BFGS: 429 10:41:45 -172.957465 5.163921 BFGS: 430 10:41:45 -173.023821 5.115540 BFGS: 431 10:41:45 -173.087877 5.067373 BFGS: 432 10:41:45 -173.149530 5.019671 BFGS: 433 10:41:45 -173.208833 4.971998 BFGS: 434 10:41:45 -173.265550 4.923708 BFGS: 435 10:41:45 -173.319755 4.875428 BFGS: 436 10:41:45 -173.371417 4.827116 BFGS: 437 10:41:45 -173.420533 4.778751 BFGS: 438 10:41:45 -173.467287 4.730559 BFGS: 439 10:41:46 -173.511432 4.682097 BFGS: 440 10:41:46 -173.553205 4.633533 BFGS: 441 10:41:46 -173.592696 4.584910 BFGS: 442 10:41:46 -173.630143 4.540330 BFGS: 443 10:41:46 -173.665046 4.491433 BFGS: 444 10:41:46 -173.697956 4.442378 BFGS: 445 10:41:46 -173.729034 4.393105 BFGS: 446 10:41:46 -173.758857 4.343505 BFGS: 447 10:41:46 -173.786789 4.293346 BFGS: 448 10:41:46 -173.813620 4.242597 BFGS: 449 10:41:46 -173.839940 4.190788 BFGS: 450 10:41:46 -173.866890 4.138262 BFGS: 451 10:41:46 -173.897210 4.080993 BFGS: 452 10:41:46 -173.927710 4.040394 BFGS: 453 10:41:47 -173.962718 4.042985 BFGS: 454 10:41:47 -173.984358 4.069867 BFGS: 455 10:41:47 -174.001747 4.102254 BFGS: 456 10:41:47 -174.016735 4.136316 BFGS: 457 10:41:47 -174.029508 4.172101 BFGS: 458 10:41:47 -174.040045 4.209116 BFGS: 459 10:41:47 -174.048366 4.247138 BFGS: 460 10:41:47 -174.054598 4.286064 BFGS: 461 10:41:47 -174.058935 4.323734 BFGS: 462 10:41:47 -174.061096 4.341257 BFGS: 463 10:41:47 -174.063581 4.357430 BFGS: 464 10:41:47 -174.065325 4.357121 BFGS: 465 10:41:47 -174.066985 4.344236 BFGS: 466 10:41:47 -174.067864 4.331365 BFGS: 467 10:41:48 -174.068716 4.319072 BFGS: 468 10:41:48 -174.069541 4.312636 BFGS: 469 10:41:48 -174.070266 4.312982 BFGS: 470 10:41:48 -174.070683 4.318748 BFGS: 471 10:41:48 -174.070928 4.324387 BFGS: 472 10:41:48 -174.071100 4.327632 BFGS: 473 10:41:48 -174.071232 4.327798 BFGS: 474 10:41:48 -174.071318 4.325280 BFGS: 475 10:41:48 -174.071363 4.322164 BFGS: 476 10:41:48 -174.071385 4.319714 BFGS: 477 10:41:48 -174.071395 4.318107 BFGS: 478 10:41:48 -174.071400 4.317174 BFGS: 479 10:41:48 -174.071402 4.316635 BFGS: 480 10:41:48 -174.071404 4.316414 BFGS: 481 10:41:49 -174.071405 4.316403 BFGS: 482 10:41:49 -174.071405 4.316519 BFGS: 483 10:41:49 -174.071406 4.316646 BFGS: 484 10:41:49 -174.071406 4.316714 BFGS: 485 10:41:49 -174.071406 4.316743 BFGS: 486 10:41:49 -174.071406 4.316737 BFGS: 487 10:41:49 -174.071406 4.316713 BFGS: 488 10:41:49 -174.071406 4.316705 BFGS: 489 10:41:49 -174.071406 4.316687 BFGS: 490 10:41:49 -174.071406 4.316674 BFGS: 491 10:41:49 -174.071406 4.316643 BFGS: 492 10:41:49 -174.071406 4.316600 BFGS: 493 10:41:49 -174.071406 4.316527 BFGS: 494 10:41:49 -174.071406 4.316412 BFGS: 495 10:41:50 -174.071406 4.316226 BFGS: 496 10:41:50 -174.071407 4.315927 BFGS: 497 10:41:50 -174.071408 4.315447 BFGS: 498 10:41:50 -174.071412 4.314676 BFGS: 499 10:41:50 -174.071423 4.313435 BFGS: 500 10:41:50 -174.071451 4.311437 BFGS: 501 10:41:50 -174.071524 4.308217 BFGS: 502 10:41:50 -174.071715 4.303018 BFGS: 503 10:41:50 -174.072215 4.294598 BFGS: 504 10:41:50 -174.073521 4.280904 BFGS: 505 10:41:50 -174.076932 4.258477 BFGS: 506 10:41:50 -174.085829 4.221376 BFGS: 507 10:41:50 -174.103181 4.177600 BFGS: 508 10:41:50 -174.132746 4.129695 BFGS: 509 10:41:51 -174.179313 4.076250 BFGS: 510 10:41:51 -174.247819 4.015535 BFGS: 511 10:41:51 -174.344851 3.946168 BFGS: 512 10:41:51 -174.475129 3.865010 BFGS: 513 10:41:51 -174.653256 3.768073 BFGS: 514 10:41:51 -174.897315 3.648611 BFGS: 515 10:41:51 -175.205682 3.510580 BFGS: 516 10:41:51 -175.512355 3.384121 BFGS: 517 10:41:51 -175.819560 3.267054 BFGS: 518 10:41:51 -176.128544 3.157781 BFGS: 519 10:41:51 -176.440023 3.055094 BFGS: 520 10:41:51 -176.754398 2.958174 BFGS: 521 10:41:51 -177.071832 2.866079 BFGS: 522 10:41:51 -177.392535 2.781663 BFGS: 523 10:41:52 -177.721659 2.695890 BFGS: 524 10:41:52 -178.050439 2.614960 BFGS: 525 10:41:52 -178.380660 2.537899 BFGS: 526 10:41:52 -178.713004 2.464219 BFGS: 527 10:41:52 -179.044841 2.394238 BFGS: 528 10:41:52 -179.354553 2.332057 BFGS: 529 10:41:52 -179.646753 2.275590 BFGS: 530 10:41:52 -179.922274 2.225927 BFGS: 531 10:41:52 -180.187276 2.180115 BFGS: 532 10:41:52 -180.442538 2.138025 BFGS: 533 10:41:52 -180.689745 2.099111 BFGS: 534 10:41:52 -180.929985 2.062873 BFGS: 535 10:41:52 -181.159632 2.031004 BFGS: 536 10:41:52 -181.385881 2.000557 BFGS: 537 10:41:53 -181.608398 1.975034 BFGS: 538 10:41:53 -181.832324 1.946728 BFGS: 539 10:41:53 -182.049090 1.919937 BFGS: 540 10:41:53 -182.261687 1.894610 BFGS: 541 10:41:53 -182.470923 1.870428 BFGS: 542 10:41:53 -182.677675 1.847022 BFGS: 543 10:41:53 -182.882107 1.825223 BFGS: 544 10:41:53 -183.085054 1.802817 BFGS: 545 10:41:53 -183.285764 1.780779 BFGS: 546 10:41:53 -183.484896 1.758640 BFGS: 547 10:41:53 -183.680069 1.737683 BFGS: 548 10:41:53 -183.875387 1.716014 BFGS: 549 10:41:53 -184.070003 1.693678 BFGS: 550 10:41:53 -184.263967 1.670498 BFGS: 551 10:41:54 -184.458029 1.645848 BFGS: 552 10:41:54 -184.647915 1.623360 BFGS: 553 10:41:54 -184.837702 1.598259 BFGS: 554 10:41:54 -185.027975 1.570722 BFGS: 555 10:41:54 -185.218851 1.540663 BFGS: 556 10:41:54 -185.410034 1.507647 BFGS: 557 10:41:54 -185.598814 1.473004 BFGS: 558 10:41:54 -185.787656 1.435548 BFGS: 559 10:41:54 -185.977411 1.394039 BFGS: 560 10:41:54 -186.166041 1.349381 BFGS: 561 10:41:54 -186.345051 1.302946 BFGS: 562 10:41:54 -186.513052 1.255358 BFGS: 563 10:41:54 -186.670684 1.206743 BFGS: 564 10:41:55 -186.818507 1.157229 BFGS: 565 10:41:55 -186.957020 1.106994 BFGS: 566 10:41:55 -187.086675 1.056041 BFGS: 567 10:41:55 -187.208047 1.007912 BFGS: 568 10:41:55 -187.322478 0.955363 BFGS: 569 10:41:55 -187.427240 0.903103 BFGS: 570 10:41:55 -187.525303 0.850550 BFGS: 571 10:41:55 -187.615755 0.797705 BFGS: 572 10:41:55 -187.699366 0.744693 BFGS: 573 10:41:55 -187.776096 0.691723 BFGS: 574 10:41:55 -187.846299 0.638695 BFGS: 575 10:41:55 -187.910093 0.586015 BFGS: 576 10:41:56 -187.967661 0.532984 BFGS: 577 10:41:56 -188.019194 0.480043 BFGS: 578 10:41:56 -188.064794 0.427234 BFGS: 579 10:41:56 -188.104643 0.374573 BFGS: 580 10:41:56 -188.138854 0.322085 BFGS: 581 10:41:56 -188.167584 0.269770 BFGS: 582 10:41:56 -188.190943 0.217634 BFGS: 583 10:41:56 -188.209078 0.165648 BFGS: 584 10:41:56 -188.222103 0.113767 BFGS: 585 10:41:56 -188.230174 0.077388 BFGS: 586 10:41:57 -188.233482 0.072279 BFGS: 587 10:41:57 -188.233884 0.062475 BFGS: 588 10:41:57 -188.234761 0.022138 BFGS: 589 10:41:57 -188.234978 0.005261 BFGS: 590 10:41:57 -188.235014 0.004347 BFGS: 591 10:41:57 -188.235018 0.001623 BFGS: 592 10:41:57 -188.235019 0.000815 BFGS: 593 10:41:57 -188.235019 0.000370 BFGS: 594 10:41:57 -188.235019 0.000066 BFGS: 595 10:41:58 -188.235019 0.000030 BFGS: 596 10:41:58 -188.235019 0.000016 BFGS: 597 10:41:58 -188.235019 0.000004 BFGS: 598 10:41:58 -188.235019 0.000001 BFGS: 599 10:41:58 -188.235019 0.000000 BFGS: 600 10:41:58 -188.235019 0.000000 BFGS: 601 10:41:58 -188.235019 0.000000 BFGS: 602 10:41:58 -188.235019 0.000000 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