element(s): ['Ti'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.397'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ti'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.397, 0, 0], [0, 3.397, 0], [0, 0, 3.397]] ========================================= Step Time Energy fmax BFGS: 0 12:09:31 -74.489377 28.153144 BFGS: 1 12:09:31 -72.661923 25.224674 BFGS: 2 12:09:31 -70.922725 22.638305 BFGS: 3 12:09:31 -69.265633 20.347866 BFGS: 4 12:09:32 -67.684788 18.314295 BFGS: 5 12:09:32 -66.175028 16.504413 BFGS: 6 12:09:32 -64.731446 14.889914 BFGS: 7 12:09:33 -63.349995 13.446742 BFGS: 8 12:09:33 -62.026573 12.153998 BFGS: 9 12:09:33 -60.757538 10.993690 BFGS: 10 12:09:33 -59.539677 9.950532 BFGS: 11 12:09:33 -58.369862 9.010976 BFGS: 12 12:09:34 -57.245324 8.163327 BFGS: 13 12:09:34 -56.163379 7.397243 BFGS: 14 12:09:34 -55.121736 6.704263 BFGS: 15 12:09:34 -54.118070 6.076144 BFGS: 16 12:09:35 -53.150450 5.506391 BFGS: 17 12:09:35 -52.216901 4.998173 BFGS: 18 12:09:35 -51.315660 4.524987 BFGS: 19 12:09:35 -50.445070 4.094299 BFGS: 20 12:09:36 -49.603575 3.702027 BFGS: 21 12:09:36 -48.789736 3.344244 BFGS: 22 12:09:36 -48.002205 3.017578 BFGS: 23 12:09:36 -47.239765 2.390527 BFGS: 24 12:09:37 -46.501176 2.134044 BFGS: 25 12:09:37 -45.785349 1.899457 BFGS: 26 12:09:37 -45.091263 1.684732 BFGS: 27 12:09:37 -44.417921 1.488062 BFGS: 28 12:09:38 -43.764422 1.312561 BFGS: 29 12:09:38 -43.129853 1.386509 BFGS: 30 12:09:38 -42.513475 0.993834 BFGS: 31 12:09:38 -41.914463 0.853981 BFGS: 32 12:09:39 -41.332160 0.725292 BFGS: 33 12:09:39 -40.765749 0.607520 BFGS: 34 12:09:39 -40.214669 0.650664 BFGS: 35 12:09:39 -39.678305 0.399889 BFGS: 36 12:09:40 -39.156072 0.308488 BFGS: 37 12:09:40 -38.647364 0.358434 BFGS: 38 12:09:40 -38.151815 0.147181 BFGS: 39 12:09:40 -37.813945 0.174544 BFGS: 40 12:09:41 -37.339346 0.093441 BFGS: 41 12:09:41 -37.503463 0.072310 BFGS: 42 12:09:41 -37.982304 0.121771 BFGS: 43 12:09:41 -37.680409 0.201688 BFGS: 44 12:09:41 -37.209177 0.109879 BFGS: 45 12:09:42 -37.374019 0.089014 BFGS: 46 12:09:42 -37.849545 0.102225 BFGS: 47 12:09:42 -37.593832 0.060478 BFGS: 48 12:09:42 -37.688512 0.078943 BFGS: 49 12:09:43 -37.634821 0.055067 BFGS: 50 12:09:43 -37.656839 0.052145 BFGS: 51 12:09:43 -38.054355 0.132509 BFGS: 52 12:09:43 -37.768294 0.090422 BFGS: 53 12:09:44 -37.294803 0.099100 BFGS: 54 12:09:44 -37.540867 0.067430 BFGS: 55 12:09:44 -38.020672 0.127476 BFGS: 56 12:09:45 -37.705483 0.158204 BFGS: 57 12:09:45 -37.233591 0.106819 BFGS: 58 12:09:45 -37.422352 0.082810 BFGS: 59 12:09:45 -37.899111 0.109489 BFGS: 60 12:09:46 -37.626155 0.056212 BFGS: 61 12:09:46 -37.718308 0.160127 BFGS: 62 12:09:46 -37.650051 0.053047 BFGS: 63 12:09:46 -37.667010 0.050795 BFGS: 64 12:09:47 -38.053692 0.211422 BFGS: 65 12:09:47 -37.741358 0.086532 BFGS: 66 12:09:47 -37.527857 0.069129 BFGS: 67 12:09:47 -37.622346 0.056715 BFGS: 68 12:09:48 -38.060198 0.212435 BFGS: 69 12:09:48 -37.713826 0.082571 BFGS: 70 12:09:48 -37.496774 0.073181 BFGS: 71 12:09:49 -37.598417 0.059875 BFGS: 72 12:09:49 -38.062762 0.133765 BFGS: 73 12:09:49 -37.740781 0.163499 BFGS: 74 12:09:49 -37.268010 0.102485 BFGS: 75 12:09:50 -37.448752 0.079403 BFGS: 76 12:09:50 -37.926191 0.113472 BFGS: 77 12:09:50 -37.643819 0.053875 BFGS: 78 12:09:50 -37.734226 0.209961 BFGS: 79 12:09:51 -37.662246 0.051427 BFGS: 80 12:09:51 -37.676453 0.077214 BFGS: 81 12:09:51 -37.667901 0.050677 BFGS: 82 12:09:52 -37.671326 0.076481 BFGS: 83 12:09:52 -37.669242 0.050499 BFGS: 84 12:09:52 -37.670047 0.050393 BFGS: 85 12:09:53 -38.053732 0.132416 BFGS: 86 12:09:53 -37.775042 0.168660 BFGS: 87 12:09:53 -37.301417 0.098261 BFGS: 88 12:09:53 -37.474374 0.076088 BFGS: 89 12:09:54 -37.952472 0.117351 BFGS: 90 12:09:54 -37.660961 0.051598 BFGS: 91 12:09:54 -37.749480 0.212314 BFGS: 92 12:09:55 -37.678221 0.201352 BFGS: 93 12:09:55 -37.207043 0.110146 BFGS: 94 12:09:55 -37.372305 0.089233 BFGS: 95 12:09:55 -37.847787 0.101969 BFGS: 96 12:09:56 -37.592685 0.060628 BFGS: 97 12:09:56 -37.687396 0.155502 BFGS: 98 12:09:56 -37.619200 0.057131 BFGS: 99 12:09:57 -37.637498 0.054713 BFGS: 100 12:09:57 -38.056262 0.211822 BFGS: 101 12:09:57 -37.722758 0.083856 BFGS: 102 12:09:57 -37.507286 0.071812 BFGS: 103 12:09:58 -37.606354 0.058829 BFGS: 104 12:09:58 -38.061923 0.212704 BFGS: 105 12:09:58 -37.704181 0.081186 BFGS: 106 12:09:59 -37.486602 0.074500 BFGS: 107 12:09:59 -37.590376 0.060932 BFGS: 108 12:09:59 -38.063610 0.212966 BFGS: 109 12:09:59 -37.694685 0.079826 BFGS: 110 12:10:00 -37.476823 0.075770 BFGS: 111 12:10:00 -37.582570 0.061959 BFGS: 112 12:10:00 -38.063418 0.212936 BFGS: 113 12:10:01 -37.689859 0.203138 BFGS: 114 12:10:01 -37.218395 0.108724 BFGS: 115 12:10:01 -37.381421 0.088066 BFGS: 116 12:10:01 -37.857135 0.103336 BFGS: 117 12:10:02 -37.598782 0.059827 BFGS: 118 12:10:02 -37.693095 0.156353 BFGS: 119 12:10:02 -37.624829 0.056387 BFGS: 120 12:10:03 -37.642897 0.053997 BFGS: 121 12:10:03 -38.055773 0.132721 BFGS: 122 12:10:03 -37.761412 0.089428 BFGS: 123 12:10:04 -37.288091 0.099948 BFGS: 124 12:10:04 -37.536382 0.068017 BFGS: 125 12:10:04 -38.016031 0.205561 BFGS: 126 12:10:04 -37.654490 0.052457 BFGS: 127 12:10:05 -37.727450 0.161499 BFGS: 128 12:10:05 -37.672412 0.076635 BFGS: 129 12:10:05 -37.622742 0.056663 BFGS: 130 12:10:06 -37.643815 0.053875 BFGS: 131 12:10:06 -38.055752 0.132718 BFGS: 132 12:10:06 -37.761834 0.166671 BFGS: 133 12:10:06 -37.288543 0.099891 BFGS: 134 12:10:07 -37.464502 0.077369 BFGS: 135 12:10:07 -37.942302 0.194161 BFGS: 136 12:10:07 -37.599408 0.059744 BFGS: 137 12:10:08 -37.679546 0.154328 BFGS: 138 12:10:08 -37.621732 0.056797 BFGS: 139 12:10:08 -37.637266 0.054744 BFGS: 140 12:10:08 -38.056226 0.211817 BFGS: 141 12:10:09 -37.722605 0.083834 BFGS: 142 12:10:09 -37.507142 0.071830 BFGS: 143 12:10:09 -37.606235 0.058845 BFGS: 144 12:10:10 -38.061972 0.133647 BFGS: 145 12:10:10 -37.744392 0.164041 BFGS: 146 12:10:10 -37.271529 0.102040 BFGS: 147 12:10:10 -37.451451 0.079054 BFGS: 148 12:10:11 -37.928921 0.192102 BFGS: 149 12:10:11 -37.589403 0.061060 BFGS: 150 12:10:11 -37.670792 0.076405 BFGS: 151 12:10:12 -37.625484 0.056300 BFGS: 152 12:10:12 -37.644668 0.053762 BFGS: 153 12:10:12 -38.055582 0.211716 BFGS: 154 12:10:12 -37.727175 0.161458 BFGS: 155 12:10:13 -37.254746 0.104157 BFGS: 156 12:10:13 -37.438579 0.080719 BFGS: 157 12:10:13 -37.915756 0.111934 BFGS: 158 12:10:14 -37.637015 0.054777 BFGS: 159 12:10:14 -37.728108 0.209018 BFGS: 160 12:10:14 -37.655895 0.052271 BFGS: 161 12:10:14 -37.670386 0.076347 BFGS: 162 12:10:15 -37.661758 0.051492 BFGS: 163 12:10:15 -37.665208 0.051035 BFGS: 164 12:10:15 -38.053768 0.132421 BFGS: 165 12:10:16 -37.772434 0.250620 BFGS: 166 12:10:16 -37.298944 0.098574 BFGS: 167 12:10:16 -37.431415 0.081644 BFGS: 168 12:10:16 -37.908331 0.237083 BFGS: 169 12:10:16 -37.552433 0.065914 BFGS: 170 12:10:17 -37.629289 0.055797 BFGS: 171 12:10:17 -38.058953 0.133196 BFGS: 172 12:10:17 -37.755169 0.088526 BFGS: 173 12:10:17 -37.282001 0.100717 BFGS: 174 12:10:18 -37.532311 0.068549 BFGS: 175 12:10:18 -38.011893 0.126170 BFGS: 176 12:10:18 -37.699716 0.204649 BFGS: 177 12:10:18 -37.228008 0.107521 BFGS: 178 12:10:19 -37.389144 0.087077 BFGS: 179 12:10:19 -37.865051 0.104495 BFGS: 180 12:10:19 -37.603948 0.059147 BFGS: 181 12:10:19 -37.697941 0.080292 BFGS: 182 12:10:19 -37.643735 0.053886 BFGS: 183 12:10:20 -37.665460 0.051001 BFGS: 184 12:10:20 -38.053833 0.132431 BFGS: 185 12:10:20 -37.772612 0.215892 BFGS: 186 12:10:20 -37.299085 0.098557 BFGS: 187 12:10:20 -37.446221 0.079731 BFGS: 188 12:10:21 -37.923597 0.113089 BFGS: 189 12:10:21 -37.642127 0.054099 BFGS: 190 12:10:21 -37.732784 0.085299 BFGS: 191 12:10:21 -37.677218 0.201198 BFGS: 192 12:10:22 -37.581289 0.062128 BFGS: 193 12:10:22 -37.603886 0.059155 BFGS: 194 12:10:22 -38.059297 0.133247 BFGS: 195 12:10:22 -37.742781 0.086736 BFGS: 196 12:10:22 -37.269919 0.102244 BFGS: 197 12:10:23 -37.524236 0.069601 BFGS: 198 12:10:23 -38.003543 0.252149 BFGS: 199 12:10:23 -37.626895 0.056114 BFGS: 200 12:10:23 -37.694961 0.079866 BFGS: 201 12:10:23 -37.654929 0.052399 BFGS: 202 12:10:24 -37.670776 0.153019 BFGS: 203 12:10:24 -37.658964 0.051863 BFGS: 204 12:10:24 -37.661948 0.051467 BFGS: 205 12:10:24 -38.053618 0.260139 BFGS: 206 12:10:24 -37.726102 0.161297 BFGS: 207 12:10:25 -37.253699 0.104289 BFGS: 208 12:10:25 -37.437776 0.080822 BFGS: 209 12:10:25 -37.914895 0.189946 BFGS: 210 12:10:25 -37.578923 0.062439 BFGS: 211 12:10:26 -37.661479 0.051529 BFGS: 212 12:10:26 -38.056394 0.211843 BFGS: 213 12:10:26 -37.738114 0.163099 BFGS: 214 12:10:26 -37.265412 0.102814 BFGS: 215 12:10:26 -37.446759 0.079661 BFGS: 216 12:10:27 -37.924110 0.191361 BFGS: 217 12:10:27 -37.585806 0.061533 BFGS: 218 12:10:27 -37.667560 0.050722 BFGS: 219 12:10:27 -38.055986 0.132753 BFGS: 220 12:10:28 -37.774190 0.091273 BFGS: 221 12:10:28 -37.300548 0.098371 BFGS: 222 12:10:28 -37.544708 0.066926 BFGS: 223 12:10:28 -38.024614 0.128064 BFGS: 224 12:10:29 -37.708097 0.081747 BFGS: 225 12:10:29 -37.236098 0.106503 BFGS: 226 12:10:29 -37.501639 0.072548 BFGS: 227 12:10:29 -37.980431 0.121494 BFGS: 228 12:10:29 -37.679188 0.201500 BFGS: 229 12:10:30 -37.207986 0.110028 BFGS: 230 12:10:30 -37.373063 0.089137 BFGS: 231 12:10:30 -37.848564 0.102082 BFGS: 232 12:10:30 -37.593192 0.060562 BFGS: 233 12:10:31 -37.687834 0.202828 BFGS: 234 12:10:31 -37.614916 0.057697 BFGS: 235 12:10:31 -37.631046 0.055565 BFGS: 236 12:10:31 -38.056482 0.132827 BFGS: 237 12:10:32 -37.755575 0.088584 BFGS: 238 12:10:32 -37.282397 0.100667 BFGS: 239 12:10:32 -37.532576 0.068514 BFGS: 240 12:10:32 -38.012164 0.126211 BFGS: 241 12:10:32 -37.699971 0.080583 BFGS: 242 12:10:33 -37.228181 0.107499 BFGS: 243 12:10:33 -37.496345 0.073236 BFGS: 244 12:10:33 -37.975001 0.120689 BFGS: 245 12:10:33 -37.675684 0.153750 BFGS: 246 12:10:34 -37.204531 0.110461 BFGS: 247 12:10:34 -37.400061 0.085677 BFGS: 248 12:10:34 -37.876209 0.184024 BFGS: 249 12:10:34 -37.550010 0.066232 BFGS: 250 12:10:35 -37.635790 0.054939 BFGS: 251 12:10:35 -38.058761 0.212211 BFGS: 252 12:10:35 -37.722054 0.083755 BFGS: 253 12:10:35 -37.505631 0.072027 BFGS: 254 12:10:35 -37.605362 0.058960 BFGS: 255 12:10:36 -38.062047 0.212723 BFGS: 256 12:10:36 -37.703590 0.081101 BFGS: 257 12:10:36 -37.485981 0.074581 BFGS: 258 12:10:36 -37.589885 0.060997 BFGS: 259 12:10:37 -38.063657 0.212974 BFGS: 260 12:10:37 -37.694353 0.156541 BFGS: 261 12:10:37 -37.222742 0.108180 BFGS: 262 12:10:37 -37.414027 0.083881 BFGS: 263 12:10:38 -37.890503 0.234279 BFGS: 264 12:10:38 -37.538485 0.067741 BFGS: 265 12:10:38 -37.616871 0.057439 BFGS: 266 12:10:38 -38.060028 0.133357 BFGS: 267 12:10:39 -37.749236 0.087668 BFGS: 268 12:10:39 -37.276214 0.101448 BFGS: 269 12:10:39 -37.528443 0.069053 BFGS: 270 12:10:39 -38.007889 0.204298 BFGS: 271 12:10:40 -37.648408 0.053265 BFGS: 272 12:10:40 -37.722245 0.083782 BFGS: 273 12:10:40 -37.677110 0.077308 BFGS: 274 12:10:40 -37.205883 0.110291 BFGS: 275 12:10:41 -37.481445 0.075170 BFGS: 276 12:10:41 -37.959726 0.118424 BFGS: 277 12:10:41 -37.665694 0.050970 BFGS: 278 12:10:41 -37.753651 0.212959 BFGS: 279 12:10:42 -37.682710 0.078111 BFGS: 280 12:10:42 -37.641639 0.054164 BFGS: 281 12:10:42 -37.658419 0.051935 BFGS: 282 12:10:42 -38.053886 0.211452 BFGS: 283 12:10:42 -37.735802 0.085733 BFGS: 284 12:10:43 -37.521838 0.069914 BFGS: 285 12:10:43 -37.617619 0.057340 BFGS: 286 12:10:43 -38.060734 0.133462 BFGS: 287 12:10:43 -37.749738 0.087741 BFGS: 288 12:10:43 -37.276704 0.101386 BFGS: 289 12:10:44 -37.528771 0.069010 BFGS: 290 12:10:44 -38.008225 0.204350 BFGS: 291 12:10:44 -37.648659 0.053232 BFGS: 292 12:10:44 -37.722421 0.160744 BFGS: 293 12:10:45 -37.666978 0.050800 BFGS: 294 12:10:45 -37.680332 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-37.204114 0.110513 BFGS: 9809 12:34:27 -37.480264 0.075323 BFGS: 9810 12:34:27 -37.958515 0.118244 BFGS: 9811 12:34:27 -37.664903 0.051075 BFGS: 9812 12:34:27 -37.752992 0.165338 BFGS: 9813 12:34:27 -37.685668 0.155244 BFGS: 9814 12:34:28 -37.214272 0.109241 BFGS: 9815 12:34:28 -37.407530 0.084717 BFGS: 9816 12:34:28 -37.883915 0.107254 BFGS: 9817 12:34:28 -37.616244 0.057521 BFGS: 9818 12:34:28 -37.709254 0.158768 BFGS: 9819 12:34:28 -37.640932 0.054258 BFGS: 9820 12:34:28 -37.658301 0.051951 BFGS: 9821 12:34:28 -38.053880 0.211451 BFGS: 9822 12:34:29 -37.735648 0.210180 BFGS: 9823 12:34:29 -37.263045 0.103113 BFGS: 9824 12:34:29 -37.417282 0.083462 BFGS: 9825 12:34:29 -37.893874 0.186726 BFGS: 9826 12:34:29 -37.563213 0.064503 BFGS: 9827 12:34:29 -37.647553 0.053379 BFGS: 9828 12:34:29 -38.057625 0.212034 BFGS: 9829 12:34:29 -37.729366 0.084807 BFGS: 9830 12:34:30 -37.513605 0.070988 BFGS: 9831 12:34:30 -37.611584 0.058137 BFGS: 9832 12:34:30 -38.061395 0.133561 BFGS: 9833 12:34:30 -37.746916 0.087333 BFGS: 9834 12:34:30 -37.273951 0.101734 BFGS: 9835 12:34:30 -37.526930 0.069250 BFGS: 9836 12:34:30 -38.006338 0.204057 BFGS: 9837 12:34:31 -37.647249 0.053419 BFGS: 9838 12:34:31 -37.721245 0.083639 BFGS: 9839 12:34:31 -37.676094 0.077162 BFGS: 9840 12:34:31 -37.204891 0.110415 BFGS: 9841 12:34:31 -37.480784 0.075255 BFGS: 9842 12:34:31 -37.959047 0.118323 BFGS: 9843 12:34:31 -37.665251 0.051029 BFGS: 9844 12:34:31 -37.753338 0.088261 BFGS: 9845 12:34:32 -37.697470 0.157007 BFGS: 9846 12:34:32 -37.570572 0.063539 BFGS: 9847 12:34:32 -37.607038 0.058738 BFGS: 9848 12:34:32 -38.059124 0.133222 BFGS: 9849 12:34:32 -37.744271 0.086951 BFGS: 9850 12:34:32 -37.271371 0.102060 BFGS: 9851 12:34:32 -37.525207 0.069475 BFGS: 9852 12:34:32 -38.004608 0.125086 BFGS: 9853 12:34:33 -37.694995 0.156637 BFGS: 9854 12:34:33 -37.223368 0.108102 BFGS: 9855 12:34:33 -37.414508 0.083819 BFGS: 9856 12:34:33 -37.891030 0.186289 BFGS: 9857 12:34:33 -37.561086 0.064781 BFGS: 9858 12:34:33 -37.645662 0.053630 BFGS: 9859 12:34:33 -38.057856 0.133032 BFGS: 9860 12:34:33 -37.763212 0.089688 BFGS: 9861 12:34:34 -37.289847 0.099726 BFGS: 9862 12:34:34 -37.537555 0.067863 BFGS: 9863 12:34:34 -38.017202 0.254323 BFGS: 9864 12:34:34 -37.637579 0.054702 BFGS: 9865 12:34:34 -37.704208 0.205338 BFGS: 9866 12:34:34 -37.651576 0.052844 BFGS: 9867 12:34:34 -37.662340 0.051415 BFGS: 9868 12:34:34 -38.053710 0.132413 BFGS: 9869 12:34:35 -37.770993 0.168051 BFGS: 9870 12:34:35 -37.297472 0.098762 BFGS: 9871 12:34:35 -37.471349 0.076481 BFGS: 9872 12:34:35 -37.949367 0.116893 BFGS: 9873 12:34:35 -37.658936 0.051867 BFGS: 9874 12:34:35 -37.747766 0.087456 BFGS: 9875 12:34:35 -37.691993 0.079441 BFGS: 9876 12:34:35 -37.220399 0.108473 BFGS: 9877 12:34:36 -37.491142 0.073912 BFGS: 9878 12:34:36 -37.969667 0.119898 BFGS: 9879 12:34:36 -37.672166 0.200423 BFGS: 9880 12:34:36 -37.201137 0.110886 BFGS: 9881 12:34:36 -37.367564 0.089841 BFGS: 9882 12:34:36 -37.842844 0.226816 BFGS: 9883 12:34:36 -37.501197 0.072606 BFGS: 9884 12:34:36 -37.583474 0.061840 BFGS: 9885 12:34:37 -38.063178 0.261666 BFGS: 9886 12:34:37 -37.674301 0.076905 BFGS: 9887 12:34:37 -37.514675 0.070848 BFGS: 9888 12:34:37 -37.591016 0.060848 BFGS: 9889 12:34:37 -38.062303 0.261526 BFGS: 9890 12:34:37 -37.679096 0.154261 BFGS: 9891 12:34:37 -37.207860 0.110044 BFGS: 9892 12:34:37 -37.402614 0.085349 BFGS: 9893 12:34:38 -37.878868 0.106517 BFGS: 9894 12:34:38 -37.612955 0.057956 BFGS: 9895 12:34:38 -37.706270 0.081485 BFGS: 9896 12:34:38 -37.651657 0.052834 BFGS: 9897 12:34:38 -37.673160 0.076742 BFGS: 9898 12:34:38 -37.660395 0.051673 BFGS: 9899 12:34:38 -37.665505 0.050995 BFGS: 9900 12:34:38 -38.053736 0.211429 BFGS: 9901 12:34:39 -37.740342 0.163434 BFGS: 9902 12:34:39 -37.267583 0.102539 BFGS: 9903 12:34:39 -37.448424 0.079446 BFGS: 9904 12:34:39 -37.925855 0.113423 BFGS: 9905 12:34:39 -37.643600 0.053904 BFGS: 9906 12:34:39 -37.734029 0.209930 BFGS: 9907 12:34:39 -37.662041 0.051455 BFGS: 9908 12:34:39 -37.676257 0.077186 BFGS: 9909 12:34:40 -37.667703 0.050704 BFGS: 9910 12:34:40 -37.671131 0.076453 BFGS: 9911 12:34:40 -37.669046 0.050525 BFGS: 9912 12:34:40 -37.669852 0.050418 BFGS: 9913 12:34:40 -38.053882 0.211451 BFGS: 9914 12:34:40 -37.743203 0.163862 BFGS: 9915 12:34:40 -37.270369 0.102187 BFGS: 9916 12:34:40 -37.450562 0.079170 BFGS: 9917 12:34:41 -37.928047 0.113746 BFGS: 9918 12:34:41 -37.645029 0.053714 BFGS: 9919 12:34:41 -37.735346 0.162684 BFGS: 9920 12:34:41 -37.667403 0.050743 BFGS: 9921 12:34:41 -37.683588 0.078237 BFGS: 9922 12:34:41 -37.673768 0.153463 BFGS: 9923 12:34:41 -37.653799 0.052549 BFGS: 9924 12:34:41 -37.658885 0.051874 BFGS: 9925 12:34:42 -38.053783 0.132423 BFGS: 9926 12:34:42 -37.769247 0.090560 BFGS: 9927 12:34:42 -37.295733 0.098982 BFGS: 9928 12:34:42 -37.541488 0.067348 BFGS: 9929 12:34:42 -38.021310 0.127572 BFGS: 9930 12:34:42 -37.705899 0.158266 BFGS: 9931 12:34:42 -37.233997 0.106768 BFGS: 9932 12:34:42 -37.422663 0.082770 BFGS: 9933 12:34:43 -37.899391 0.187571 BFGS: 9934 12:34:43 -37.567340 0.063963 BFGS: 9935 12:34:43 -37.651216 0.052892 BFGS: 9936 12:34:43 -38.057266 0.132944 BFGS: 9937 12:34:43 -37.765942 0.090082 BFGS: 9938 12:34:43 -37.292509 0.099390 BFGS: 9939 12:34:43 -37.539333 0.067630 BFGS: 9940 12:34:43 -38.019061 0.206030 BFGS: 9941 12:34:44 -37.656751 0.052157 BFGS: 9942 12:34:44 -37.729398 0.161791 BFGS: 9943 12:34:44 -37.674496 0.076933 BFGS: 9944 12:34:44 -37.624753 0.056397 BFGS: 9945 12:34:44 -37.645752 0.053618 BFGS: 9946 12:34:44 -38.055499 0.211703 BFGS: 9947 12:34:44 -37.727855 0.161560 BFGS: 9948 12:34:44 -37.255410 0.104074 BFGS: 9949 12:34:45 -37.439088 0.080653 BFGS: 9950 12:34:45 -37.916279 0.112011 BFGS: 9951 12:34:45 -37.637356 0.054732 BFGS: 9952 12:34:45 -37.728493 0.084681 BFGS: 9953 12:34:45 -37.673080 0.153361 BFGS: 9954 12:34:45 -37.549989 0.066234 BFGS: 9955 12:34:45 -37.587023 0.061373 BFGS: 9956 12:34:46 -38.061007 0.133503 BFGS: 9957 12:34:46 -37.735018 0.162635 BFGS: 9958 12:34:46 -37.262396 0.103195 BFGS: 9959 12:34:46 -37.444445 0.079960 BFGS: 9960 12:34:46 -37.921776 0.112820 BFGS: 9961 12:34:46 -37.640940 0.054257 BFGS: 9962 12:34:46 -37.731718 0.085145 BFGS: 9963 12:34:46 -37.676217 0.153830 BFGS: 9964 12:34:47 -37.552564 0.065897 BFGS: 9965 12:34:47 -37.589556 0.061040 BFGS: 9966 12:34:47 -38.060804 0.133473 BFGS: 9967 12:34:47 -37.736177 0.162809 BFGS: 9968 12:34:47 -37.263525 0.103053 BFGS: 9969 12:34:47 -37.445311 0.079848 BFGS: 9970 12:34:47 -37.922591 0.239326 BFGS: 9971 12:34:47 -37.563586 0.064454 BFGS: 9972 12:34:48 -37.639192 0.054489 BFGS: 9973 12:34:48 -38.058108 0.133070 BFGS: 9974 12:34:48 -37.759938 0.166385 BFGS: 9975 12:34:48 -37.286693 0.100125 BFGS: 9976 12:34:48 -37.463084 0.077552 BFGS: 9977 12:34:48 -37.940847 0.193937 BFGS: 9978 12:34:48 -37.598320 0.059887 BFGS: 9979 12:34:48 -37.678633 0.077527 BFGS: 9980 12:34:49 -37.633254 0.055274 BFGS: 9981 12:34:49 -37.652101 0.052775 BFGS: 9982 12:34:49 -38.054663 0.132555 BFGS: 9983 12:34:49 -37.765866 0.167279 BFGS: 9984 12:34:49 -37.292475 0.099394 BFGS: 9985 12:34:49 -37.467518 0.076978 BFGS: 9986 12:34:49 -37.945434 0.116313 BFGS: 9987 12:34:49 -37.656372 0.052207 BFGS: 9988 12:34:50 -37.745496 0.087128 BFGS: 9989 12:34:50 -37.689752 0.079120 BFGS: 9990 12:34:50 -37.218214 0.108747 BFGS: 9991 12:34:50 -37.489682 0.074101 BFGS: 9992 12:34:50 -37.968132 0.198143 BFGS: 9993 12:34:50 -37.618704 0.057197 BFGS: 9994 12:34:50 -37.696430 0.156851 BFGS: 9995 12:34:50 -37.639441 0.054456 BFGS: 9996 12:34:51 -37.654103 0.052509 BFGS: 9997 12:34:51 -38.054045 0.132462 BFGS: 9998 12:34:51 -37.766781 0.167416 BFGS: 9999 12:34:51 -37.293367 0.099281 BFGS: 10000 12:34:51 -37.468202 0.076890 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0009950419776223393 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[6.744971730252692, 9.666685727964486e-31, -5.024324844902265e-31], [3.5574703671921903e-31, 6.744971730252575, -6.645396305279259e-17], [5.050177614534832e-31, -6.645396305279539e-17, 6.74497173025261]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [9.95041978e-04 9.95041978e-04 9.95041978e-04 1.94931051e-20 2.64581964e-36 1.42414920e-50] energy per atom = -18.734101090566305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0