element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oP24_61_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.2641', '1.7780817', '1.0531145', '0.18018898', '0.011807378', '0.14963044', '0.53489262', '0.23087599', '0.11289796', '0.86470933', '0.12913298', '0.10377478'] Parameter values for parameter set 1: ['4.8825', '1.9598566', '1.0316436', '0.13401724', '0.78894143', '0.37468927', '0.49687022', '0.97602177', '0.73751235', '0.25680283', '0.88464842', '0.040936245'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0.18018898 0.01180738 0.14963044] [0.53489262 0.23087599 0.11289796] [0.86470933 0.12913298 0.10377478]] spacegroup = 61 cell = [[5.2641, 0, 0], [0, 9.36, 0], [0, 0, 5.5437]] ========================================= Step Time Energy fmax BFGS: 0 17:25:31 -315.918156 1.033121 BFGS: 1 17:25:32 -315.998846 1.013881 BFGS: 2 17:25:32 -316.185076 0.930797 BFGS: 3 17:25:32 -316.302751 0.838341 BFGS: 4 17:25:32 -316.389228 0.745898 BFGS: 5 17:25:32 -316.464273 0.656729 BFGS: 6 17:25:32 -316.534548 0.571090 BFGS: 7 17:25:32 -316.602544 0.539432 BFGS: 8 17:25:32 -316.666419 0.518657 BFGS: 9 17:25:32 -316.725678 0.468965 BFGS: 10 17:25:32 -316.778041 0.394889 BFGS: 11 17:25:33 -316.821225 0.302576 BFGS: 12 17:25:33 -316.853792 0.207138 BFGS: 13 17:25:33 -316.874015 0.195831 BFGS: 14 17:25:33 -316.889728 0.185193 BFGS: 15 17:25:33 -316.903917 0.123620 BFGS: 16 17:25:33 -316.910520 0.120542 BFGS: 17 17:25:33 -316.917132 0.126872 BFGS: 18 17:25:34 -316.921839 0.102430 BFGS: 19 17:25:34 -316.925402 0.063507 BFGS: 20 17:25:34 -316.926966 0.041841 BFGS: 21 17:25:34 -316.927592 0.027463 BFGS: 22 17:25:34 -316.927920 0.024538 BFGS: 23 17:25:34 -316.928172 0.025985 BFGS: 24 17:25:34 -316.928458 0.025295 BFGS: 25 17:25:35 -316.928860 0.023669 BFGS: 26 17:25:35 -316.929111 0.014463 BFGS: 27 17:25:35 -316.929164 0.010799 BFGS: 28 17:25:35 -316.929185 0.008769 BFGS: 29 17:25:35 -316.929213 0.009679 BFGS: 30 17:25:35 -316.929259 0.010149 BFGS: 31 17:25:35 -316.929333 0.009375 BFGS: 32 17:25:35 -316.929372 0.010471 BFGS: 33 17:25:35 -316.929402 0.008112 BFGS: 34 17:25:35 -316.929405 0.006156 BFGS: 35 17:25:35 -316.929401 0.006712 BFGS: 36 17:25:35 -316.929409 0.007173 BFGS: 37 17:25:36 -316.929407 0.007385 BFGS: 38 17:25:36 -316.929421 0.007084 BFGS: 39 17:25:36 -316.929505 0.005984 BFGS: 40 17:25:36 -316.929535 0.006591 BFGS: 41 17:25:36 -316.929553 0.007962 BFGS: 42 17:25:36 -316.929605 0.008268 BFGS: 43 17:25:36 -316.929416 0.006767 BFGS: 44 17:25:36 -316.929332 0.003633 BFGS: 45 17:25:36 -316.929357 0.001368 BFGS: 46 17:25:36 -316.929521 0.001006 BFGS: 47 17:25:37 -316.929520 0.000938 BFGS: 48 17:25:37 -316.929525 0.000912 BFGS: 49 17:25:37 -316.929520 0.000829 BFGS: 50 17:25:37 -316.929527 0.001086 BFGS: 51 17:25:38 -316.929525 0.001503 BFGS: 52 17:25:38 -316.929409 0.001371 BFGS: 53 17:25:38 -316.929410 0.000629 BFGS: 54 17:25:38 -316.929296 0.000069 BFGS: 55 17:25:38 -316.929348 0.000097 BFGS: 56 17:25:38 -316.929402 0.000025 BFGS: 57 17:25:38 -316.929403 0.000016 BFGS: 58 17:25:38 -316.929408 0.000003 BFGS: 59 17:25:38 -316.929411 0.000003 BFGS: 60 17:25:38 -316.929404 0.000001 BFGS: 61 17:25:38 -316.929402 0.000001 BFGS: 62 17:25:38 -316.929345 0.000026 BFGS: 63 17:25:38 -316.929259 0.000106 BFGS: 64 17:25:38 -316.929408 0.000001 BFGS: 65 17:25:38 -316.929401 0.000001 BFGS: 66 17:25:38 -316.929404 0.000001 BFGS: 67 17:25:38 -316.929407 0.000001 BFGS: 68 17:25:38 -316.929357 0.000021 BFGS: 69 17:25:38 -316.929410 0.000111 BFGS: 70 17:25:38 -316.929300 0.000090 BFGS: 71 17:25:38 -316.929296 0.000045 BFGS: 72 17:25:38 -316.929411 0.000075 BFGS: 73 17:25:38 -316.929404 0.000053 BFGS: 74 17:25:38 -316.929402 0.000019 BFGS: 75 17:25:38 -316.929405 0.000004 BFGS: 76 17:25:38 -316.929405 0.000003 BFGS: 77 17:25:38 -316.929347 0.000026 BFGS: 78 17:25:38 -316.929404 0.000002 BFGS: 79 17:25:38 -316.929406 0.000002 BFGS: 80 17:25:39 -316.929347 0.000027 BFGS: 81 17:25:39 -316.929402 0.000002 BFGS: 82 17:25:39 -316.929403 0.000002 BFGS: 83 17:25:39 -316.929339 0.000027 BFGS: 84 17:25:40 -316.929406 0.000002 BFGS: 85 17:25:40 -316.929406 0.000002 BFGS: 86 17:25:40 -316.929409 0.000001 BFGS: 87 17:25:41 -316.929406 0.000002 BFGS: 88 17:25:41 -316.929346 0.000026 BFGS: 89 17:25:41 -316.929297 0.000089 BFGS: 90 17:25:41 -316.929402 0.000041 BFGS: 91 17:25:41 -316.929356 0.000021 BFGS: 92 17:25:41 -316.929401 0.000001 BFGS: 93 17:25:41 -316.929406 0.000001 BFGS: 94 17:25:42 -316.929350 0.000026 BFGS: 95 17:25:42 -316.929398 0.000006 BFGS: 96 17:25:42 -316.929300 0.000089 BFGS: 97 17:25:42 -316.929300 0.000089 BFGS: 98 17:25:42 -316.929358 0.000022 BFGS: 99 17:25:42 -316.929408 0.000004 BFGS: 100 17:25:43 -316.929405 0.000001 BFGS: 101 17:25:43 -316.929413 0.000001 BFGS: 102 17:25:43 -316.929399 0.000001 BFGS: 103 17:25:43 -316.929402 0.000000 BFGS: 104 17:25:43 -316.929404 0.000001 BFGS: 105 17:25:43 -316.929351 0.000021 BFGS: 106 17:25:44 -316.929407 0.000001 BFGS: 107 17:25:44 -316.929401 0.000001 BFGS: 108 17:25:44 -316.929402 0.000001 BFGS: 109 17:25:44 -316.929403 0.000001 BFGS: 110 17:25:44 -316.929402 0.000001 BFGS: 111 17:25:44 -316.929358 0.000021 BFGS: 112 17:25:44 -316.929404 0.000001 BFGS: 113 17:25:44 -316.929404 0.000000 BFGS: 114 17:25:44 -316.929404 0.000001 BFGS: 115 17:25:44 -316.929402 0.000001 BFGS: 116 17:25:44 -316.929405 0.000001 BFGS: 117 17:25:44 -316.929402 0.000001 BFGS: 118 17:25:44 -316.929348 0.000026 BFGS: 119 17:25:44 -316.929349 0.000027 BFGS: 120 17:25:44 -316.929399 0.000003 BFGS: 121 17:25:45 -316.929403 0.000002 BFGS: 122 17:25:45 -316.929349 0.000025 BFGS: 123 17:25:45 -316.929401 0.000001 BFGS: 124 17:25:45 -316.929404 0.000001 BFGS: 125 17:25:45 -316.929364 0.000021 BFGS: 126 17:25:45 -316.929401 0.000006 BFGS: 127 17:25:45 -316.929407 0.000001 BFGS: 128 17:25:45 -316.929404 0.000001 BFGS: 129 17:25:45 -316.929402 0.000001 BFGS: 130 17:25:45 -316.929406 0.000000 BFGS: 131 17:25:45 -316.929403 0.000000 BFGS: 132 17:25:45 -316.929401 0.000001 BFGS: 133 17:25:45 -316.929404 0.000000 BFGS: 134 17:25:45 -316.929360 0.000021 BFGS: 135 17:25:45 -316.929405 0.000001 BFGS: 136 17:25:45 -316.929359 0.000021 BFGS: 137 17:25:45 -316.929407 0.000001 BFGS: 138 17:25:46 -316.929409 0.000001 BFGS: 139 17:25:46 -316.929406 0.000000 BFGS: 140 17:25:46 -316.929407 0.000001 BFGS: 141 17:25:46 -316.929410 0.000001 BFGS: 142 17:25:46 -316.929403 0.000000 BFGS: 143 17:25:46 -316.929346 0.000026 BFGS: 144 17:25:46 -316.929402 0.000001 BFGS: 145 17:25:46 -316.929406 0.000001 BFGS: 146 17:25:46 -316.929403 0.000001 BFGS: 147 17:25:46 -316.929346 0.000026 BFGS: 148 17:25:46 -316.929405 0.000002 BFGS: 149 17:25:47 -316.929346 0.000026 BFGS: 150 17:25:47 -316.929404 0.000001 BFGS: 151 17:25:47 -316.929406 0.000001 BFGS: 152 17:25:47 -316.929403 0.000001 BFGS: 153 17:25:47 -316.929405 0.000001 BFGS: 154 17:25:47 -316.929259 0.000085 BFGS: 155 17:25:47 -316.929400 0.000002 BFGS: 156 17:25:47 -316.929346 0.000025 BFGS: 157 17:25:48 -316.929400 0.000001 BFGS: 158 17:25:48 -316.929401 0.000002 BFGS: 159 17:25:48 -316.929405 0.000001 BFGS: 160 17:25:48 -316.929406 0.000001 BFGS: 161 17:25:48 -316.929401 0.000001 BFGS: 162 17:25:48 -316.929361 0.000021 BFGS: 163 17:25:48 -316.929297 0.000089 BFGS: 164 17:25:48 -316.929260 0.000087 BFGS: 165 17:25:48 -316.929406 0.000001 BFGS: 166 17:25:48 -316.929346 0.000026 BFGS: 167 17:25:48 -316.929403 0.000001 BFGS: 168 17:25:48 -316.929296 0.000088 BFGS: 169 17:25:48 -316.929409 0.000001 BFGS: 170 17:25:48 -316.929412 0.000002 BFGS: 171 17:25:48 -316.929404 0.000001 BFGS: 172 17:25:48 -316.929401 0.000001 BFGS: 173 17:25:48 -316.929295 0.000089 BFGS: 174 17:25:48 -316.929294 0.000088 BFGS: 175 17:25:48 -316.929400 0.000001 BFGS: 176 17:25:49 -316.929405 0.000001 BFGS: 177 17:25:49 -316.929401 0.000001 BFGS: 178 17:25:49 -316.929405 0.000001 BFGS: 179 17:25:49 -316.929343 0.000026 BFGS: 180 17:25:49 -316.929401 0.000001 BFGS: 181 17:25:49 -316.929405 0.000001 BFGS: 182 17:25:49 -316.929401 0.000001 BFGS: 183 17:25:49 -316.929406 0.000001 BFGS: 184 17:25:49 -316.929401 0.000001 BFGS: 185 17:25:50 -316.929361 0.000021 BFGS: 186 17:25:50 -316.929401 0.000001 BFGS: 187 17:25:50 -316.929404 0.000001 BFGS: 188 17:25:50 -316.929402 0.000001 BFGS: 189 17:25:50 -316.929405 0.000001 BFGS: 190 17:25:51 -316.929399 0.000001 BFGS: 191 17:25:51 -316.929400 0.000001 BFGS: 192 17:25:51 -316.929405 0.000001 BFGS: 193 17:25:51 -316.929402 0.000001 BFGS: 194 17:25:52 -316.929404 0.000001 BFGS: 195 17:25:52 -316.929398 0.000001 BFGS: 196 17:25:52 -316.929405 0.000001 BFGS: 197 17:25:52 -316.929402 0.000001 BFGS: 198 17:25:52 -316.929404 0.000001 BFGS: 199 17:25:52 -316.929398 0.000001 BFGS: 200 17:25:52 -316.929403 0.000001 BFGS: 201 17:25:52 -316.929256 0.000085 BFGS: 202 17:25:52 -316.929348 0.000026 BFGS: 203 17:25:52 -316.929350 0.000026 BFGS: 204 17:25:52 -316.929403 0.000001 BFGS: 205 17:25:52 -316.929403 0.000001 BFGS: 206 17:25:52 -316.929406 0.000001 BFGS: 207 17:25:53 -316.929345 0.000026 BFGS: 208 17:25:53 -316.929404 0.000001 BFGS: 209 17:25:53 -316.929350 0.000026 BFGS: 210 17:25:53 -316.929365 0.000020 BFGS: 211 17:25:53 -316.929407 0.000001 BFGS: 212 17:25:53 -316.929406 0.000001 BFGS: 213 17:25:53 -316.929405 0.000001 BFGS: 214 17:25:53 -316.929404 0.000001 BFGS: 215 17:25:53 -316.929361 0.000021 BFGS: 216 17:25:53 -316.929410 0.000001 BFGS: 217 17:25:53 -316.929318 0.000040 BFGS: 218 17:25:53 -316.929406 0.000001 BFGS: 219 17:25:54 -316.929406 0.000001 BFGS: 220 17:25:54 -316.929361 0.000021 BFGS: 221 17:25:54 -316.929406 0.000001 BFGS: 222 17:25:54 -316.929405 0.000001 BFGS: 223 17:25:54 -316.929347 0.000026 BFGS: 224 17:25:54 -316.929361 0.000021 BFGS: 225 17:25:55 -316.929407 0.000001 BFGS: 226 17:25:55 -316.929406 0.000001 BFGS: 227 17:25:55 -316.929405 0.000001 BFGS: 228 17:25:56 -316.929406 0.000001 BFGS: 229 17:25:56 -316.929404 0.000001 BFGS: 230 17:25:56 -316.929404 0.000001 BFGS: 231 17:25:56 -316.929405 0.000001 BFGS: 232 17:25:57 -316.929404 0.000001 BFGS: 233 17:25:57 -316.929404 0.000001 BFGS: 234 17:25:58 -316.929404 0.000001 BFGS: 235 17:25:58 -316.929403 0.000001 BFGS: 236 17:25:58 -316.929403 0.000001 BFGS: 237 17:25:58 -316.929403 0.000001 BFGS: 238 17:25:58 -316.929344 0.000026 BFGS: 239 17:25:58 -316.929404 0.000001 BFGS: 240 17:25:58 -316.929404 0.000001 BFGS: 241 17:25:58 -316.929297 0.000088 BFGS: 242 17:25:58 -316.929362 0.000021 BFGS: 243 17:25:58 -316.929407 0.000001 BFGS: 244 17:25:59 -316.929406 0.000001 BFGS: 245 17:25:59 -316.929406 0.000001 BFGS: 246 17:25:59 -316.929362 0.000021 BFGS: 247 17:25:59 -316.929406 0.000001 BFGS: 248 17:25:59 -316.929406 0.000001 BFGS: 249 17:25:59 -316.929405 0.000001 BFGS: 250 17:25:59 -316.929405 0.000001 BFGS: 251 17:25:59 -316.929361 0.000021 BFGS: 252 17:25:59 -316.929361 0.000021 BFGS: 253 17:25:59 -316.929407 0.000002 BFGS: 254 17:25:59 -316.929405 0.000001 BFGS: 255 17:26:00 -316.929404 0.000001 BFGS: 256 17:26:00 -316.929405 0.000001 BFGS: 257 17:26:00 -316.929405 0.000001 BFGS: 258 17:26:00 -316.929346 0.000026 BFGS: 259 17:26:00 -316.929362 0.000021 BFGS: 260 17:26:00 -316.929406 0.000001 BFGS: 261 17:26:00 -316.929362 0.000021 BFGS: 262 17:26:00 -316.929408 0.000002 BFGS: 263 17:26:01 -316.929405 0.000001 BFGS: 264 17:26:01 -316.929405 0.000001 BFGS: 265 17:26:02 -316.929405 0.000001 BFGS: 266 17:26:02 -316.929405 0.000001 BFGS: 267 17:26:02 -316.929404 0.000002 BFGS: 268 17:26:02 -316.929298 0.000088 BFGS: 269 17:26:03 -316.929405 0.000001 BFGS: 270 17:26:03 -316.929406 0.000002 BFGS: 271 17:26:03 -316.929406 0.000002 BFGS: 272 17:26:03 -316.929406 0.000002 BFGS: 273 17:26:03 -316.929405 0.000002 BFGS: 274 17:26:03 -316.929298 0.000088 BFGS: 275 17:26:03 -316.929406 0.000002 BFGS: 276 17:26:03 -316.929410 0.000002 BFGS: 277 17:26:03 -316.929406 0.000002 BFGS: 278 17:26:03 -316.929406 0.000002 BFGS: 279 17:26:04 -316.929407 0.000002 BFGS: 280 17:26:04 -316.929405 0.000002 BFGS: 281 17:26:04 -316.929405 0.000002 BFGS: 282 17:26:04 -316.929347 0.000026 BFGS: 283 17:26:04 -316.929405 0.000002 BFGS: 284 17:26:04 -316.929404 0.000002 BFGS: 285 17:26:05 -316.929407 0.000002 BFGS: 286 17:26:05 -316.929404 0.000002 BFGS: 287 17:26:05 -316.929300 0.000088 BFGS: 288 17:26:06 -316.929407 0.000002 BFGS: 289 17:26:06 -316.929304 0.000088 BFGS: 290 17:26:06 -316.929363 0.000021 BFGS: 291 17:26:06 -316.929366 0.000021 BFGS: 292 17:26:06 -316.929412 0.000002 BFGS: 293 17:26:07 -316.929409 0.000002 BFGS: 294 17:26:07 -316.929410 0.000002 BFGS: 295 17:26:07 -316.929350 0.000026 BFGS: 296 17:26:07 -316.929409 0.000002 BFGS: 297 17:26:07 -316.929409 0.000002 BFGS: 298 17:26:07 -316.929409 0.000002 BFGS: 299 17:26:07 -316.929364 0.000021 BFGS: 300 17:26:08 -316.929408 0.000002 BFGS: 301 17:26:08 -316.929408 0.000002 BFGS: 302 17:26:08 -316.929408 0.000002 BFGS: 303 17:26:08 -316.929407 0.000002 BFGS: 304 17:26:09 -316.929406 0.000002 BFGS: 305 17:26:09 -316.929407 0.000002 BFGS: 306 17:26:09 -316.929404 0.000002 BFGS: 307 17:26:10 -316.929348 0.000026 BFGS: 308 17:26:10 -316.929408 0.000002 BFGS: 309 17:26:10 -316.929407 0.000002 BFGS: 310 17:26:11 -316.929300 0.000088 BFGS: 311 17:26:11 -316.929409 0.000002 BFGS: 312 17:26:11 -316.929352 0.000026 BFGS: 313 17:26:11 -316.929409 0.000002 BFGS: 314 17:26:11 -316.929410 0.000002 BFGS: 315 17:26:11 -316.929409 0.000002 BFGS: 316 17:26:12 -316.929409 0.000002 BFGS: 317 17:26:12 -316.929408 0.000002 BFGS: 318 17:26:12 -316.929409 0.000002 BFGS: 319 17:26:12 -316.929407 0.000002 BFGS: 320 17:26:12 -316.929302 0.000088 BFGS: 321 17:26:12 -316.929407 0.000002 BFGS: 322 17:26:13 -316.929407 0.000002 BFGS: 323 17:26:13 -316.929348 0.000026 BFGS: 324 17:26:13 -316.929407 0.000002 BFGS: 325 17:26:13 -316.929406 0.000002 BFGS: 326 17:26:13 -316.929301 0.000088 BFGS: 327 17:26:13 -316.929412 0.000002 BFGS: 328 17:26:13 -316.929409 0.000002 BFGS: 329 17:26:14 -316.929406 0.000002 BFGS: 330 17:26:14 -316.929348 0.000026 BFGS: 331 17:26:14 -316.929409 0.000002 BFGS: 332 17:26:14 -316.929405 0.000002 BFGS: 333 17:26:14 -316.929408 0.000002 BFGS: 334 17:26:14 -316.929405 0.000002 BFGS: 335 17:26:14 -316.929405 0.000002 BFGS: 336 17:26:15 -316.929348 0.000026 BFGS: 337 17:26:15 -316.929410 0.000002 BFGS: 338 17:26:15 -316.929404 0.000002 BFGS: 339 17:26:15 -316.929408 0.000002 BFGS: 340 17:26:16 -316.929270 0.000085 BFGS: 341 17:26:16 -316.929408 0.000002 BFGS: 342 17:26:16 -316.929405 0.000002 BFGS: 343 17:26:16 -316.929402 0.000002 BFGS: 344 17:26:16 -316.929402 0.000002 BFGS: 345 17:26:16 -316.929401 0.000002 BFGS: 346 17:26:16 -316.929400 0.000002 BFGS: 347 17:26:16 -316.929338 0.000026 BFGS: 348 17:26:16 -316.929361 0.000020 BFGS: 349 17:26:17 -316.929405 0.000002 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9930 17:36:08 -316.929404 0.000004 BFGS: 9931 17:36:08 -316.929400 0.000004 BFGS: 9932 17:36:08 -316.929342 0.000025 BFGS: 9933 17:36:09 -316.929269 0.000082 BFGS: 9934 17:36:09 -316.929401 0.000004 BFGS: 9935 17:36:09 -316.929401 0.000004 BFGS: 9936 17:36:09 -316.929401 0.000004 BFGS: 9937 17:36:09 -316.929401 0.000004 BFGS: 9938 17:36:09 -316.929401 0.000004 BFGS: 9939 17:36:09 -316.929403 0.000004 BFGS: 9940 17:36:09 -316.929402 0.000004 BFGS: 9941 17:36:09 -316.929297 0.000086 BFGS: 9942 17:36:09 -316.929401 0.000004 BFGS: 9943 17:36:10 -316.929401 0.000004 BFGS: 9944 17:36:10 -316.929403 0.000004 BFGS: 9945 17:36:10 -316.929401 0.000004 BFGS: 9946 17:36:10 -316.929403 0.000004 BFGS: 9947 17:36:10 -316.929401 0.000004 BFGS: 9948 17:36:10 -316.929403 0.000003 BFGS: 9949 17:36:10 -316.929401 0.000004 BFGS: 9950 17:36:10 -316.929403 0.000003 BFGS: 9951 17:36:10 -316.929401 0.000004 BFGS: 9952 17:36:10 -316.929403 0.000003 BFGS: 9953 17:36:10 -316.929401 0.000004 BFGS: 9954 17:36:10 -316.929403 0.000003 BFGS: 9955 17:36:10 -316.929401 0.000004 BFGS: 9956 17:36:10 -316.929403 0.000003 BFGS: 9957 17:36:10 -316.929403 0.000003 BFGS: 9958 17:36:10 -316.929401 0.000004 BFGS: 9959 17:36:10 -316.929403 0.000003 BFGS: 9960 17:36:10 -316.929400 0.000004 BFGS: 9961 17:36:10 -316.929403 0.000003 BFGS: 9962 17:36:10 -316.929359 0.000020 BFGS: 9963 17:36:10 -316.929400 0.000004 BFGS: 9964 17:36:10 -316.929357 0.000020 BFGS: 9965 17:36:10 -316.929357 0.000020 BFGS: 9966 17:36:10 -316.929403 0.000004 BFGS: 9967 17:36:10 -316.929342 0.000025 BFGS: 9968 17:36:10 -316.929295 0.000086 BFGS: 9969 17:36:10 -316.929400 0.000004 BFGS: 9970 17:36:10 -316.929267 0.000082 BFGS: 9971 17:36:10 -316.929402 0.000004 BFGS: 9972 17:36:10 -316.929401 0.000004 BFGS: 9973 17:36:10 -316.929401 0.000004 BFGS: 9974 17:36:10 -316.929401 0.000004 BFGS: 9975 17:36:10 -316.929404 0.000004 BFGS: 9976 17:36:10 -316.929402 0.000004 BFGS: 9977 17:36:10 -316.929403 0.000004 BFGS: 9978 17:36:10 -316.929401 0.000004 BFGS: 9979 17:36:10 -316.929403 0.000004 BFGS: 9980 17:36:10 -316.929343 0.000025 BFGS: 9981 17:36:10 -316.929400 0.000004 BFGS: 9982 17:36:10 -316.929400 0.000004 BFGS: 9983 17:36:10 -316.929401 0.000004 BFGS: 9984 17:36:10 -316.929403 0.000004 BFGS: 9985 17:36:10 -316.929357 0.000020 BFGS: 9986 17:36:10 -316.929402 0.000004 BFGS: 9987 17:36:10 -316.929342 0.000025 BFGS: 9988 17:36:10 -316.929358 0.000020 BFGS: 9989 17:36:10 -316.929402 0.000004 BFGS: 9990 17:36:10 -316.929400 0.000004 BFGS: 9991 17:36:10 -316.929344 0.000025 BFGS: 9992 17:36:10 -316.929343 0.000025 BFGS: 9993 17:36:10 -316.929404 0.000004 BFGS: 9994 17:36:10 -316.929400 0.000004 BFGS: 9995 17:36:10 -316.929400 0.000004 BFGS: 9996 17:36:10 -316.929402 0.000004 BFGS: 9997 17:36:10 -316.929400 0.000004 BFGS: 9998 17:36:11 -316.929400 0.000004 BFGS: 9999 17:36:11 -316.929403 0.000004 BFGS: 10000 17:36:11 -316.929401 0.000004 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.944763328843079e-06 eV/Angstrom Maximum stress component: 1.662782523762584e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.18298395 0.0157221 0.14832956] [0.31701605 0.9842779 0.64832956] [0.81701605 0.5157221 0.35167044] [0.68298395 0.4842779 0.85167044] [0.81701605 0.9842779 0.85167044] [0.68298395 0.0157221 0.35167044] [0.18298395 0.4842779 0.64832956] [0.31701605 0.5157221 0.14832956] [0.53005579 0.23533439 0.11975876] [0.96994421 0.76466561 0.61975876] [0.46994421 0.73533439 0.38024124] [0.03005579 0.26466561 0.88024124] [0.46994421 0.76466561 0.88024124] [0.03005579 0.23533439 0.38024124] [0.53005579 0.26466561 0.61975876] [0.96994421 0.73533439 0.11975876] [0.85972005 0.13068755 0.102715 ] [0.64027995 0.86931245 0.602715 ] [0.14027995 0.63068755 0.397285 ] [0.35972005 0.36931245 0.897285 ] [0.14027995 0.86931245 0.897285 ] [0.35972005 0.13068755 0.397285 ] [0.85972005 0.36931245 0.602715 ] [0.64027995 0.63068755 0.102715 ]] cellpar = Cell([[5.145180515470908, 3.426417518702421e-36, 0.0], [4.9208695079556616e-36, 9.1472145077288, 0.0], [0.0, 0.0, 5.389898344072875]]) forces = [[ 1.64818676e-07 -5.57651253e-07 -2.66294066e-07] [-1.64818676e-07 5.57651253e-07 -2.66294066e-07] [-1.64818676e-07 -5.57651253e-07 2.66294066e-07] [ 1.64818676e-07 5.57651253e-07 2.66294066e-07] [-1.64818676e-07 5.57651253e-07 2.66294066e-07] [ 1.64818676e-07 -5.57651253e-07 2.66294066e-07] [ 1.64818676e-07 5.57651253e-07 -2.66294066e-07] [-1.64818676e-07 -5.57651253e-07 -2.66294066e-07] [-2.08674362e-07 1.08487200e-06 -5.36148154e-07] [ 2.08674362e-07 -1.08487200e-06 -5.36148154e-07] [ 2.08674362e-07 1.08487200e-06 5.36148154e-07] [-2.08674362e-07 -1.08487200e-06 5.36148154e-07] [ 2.08674362e-07 -1.08487200e-06 5.36148154e-07] [-2.08674362e-07 1.08487200e-06 5.36148154e-07] [-2.08674362e-07 -1.08487200e-06 -5.36148154e-07] [ 2.08674362e-07 1.08487200e-06 -5.36148154e-07] [ 3.46614272e-07 3.94476333e-06 7.46121334e-07] [-3.46614272e-07 -3.94476333e-06 7.46121334e-07] [-3.46614272e-07 3.94476333e-06 -7.46121334e-07] [ 3.46614272e-07 -3.94476333e-06 -7.46121334e-07] [-3.46614272e-07 -3.94476333e-06 -7.46121334e-07] [ 3.46614272e-07 3.94476333e-06 -7.46121334e-07] [ 3.46614272e-07 -3.94476333e-06 7.46121334e-07] [-3.46614272e-07 3.94476333e-06 7.46121334e-07]] stress = [1.43842738e-07 9.89011974e-08 1.66278252e-07 0.00000000e+00 0.00000000e+00 3.51512572e-26] energy per atom = -13.205391698734324 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0.13401724 0.78894143 0.37468927] [0.49687022 0.97602177 0.73751235] [0.25680283 0.88464842 0.04093625]] spacegroup = 61 cell = [[4.8825, 0, 0], [0, 9.569, 0], [0, 0, 5.037]] ========================================= Step Time Energy fmax BFGS: 0 17:36:14 -314.886445 0.877697 BFGS: 1 17:36:14 -314.998204 0.891292 BFGS: 2 17:36:14 -315.279692 0.888323 BFGS: 3 17:36:14 -315.415893 0.836450 BFGS: 4 17:36:14 -315.494258 0.764526 BFGS: 5 17:36:14 -315.564371 0.690873 BFGS: 6 17:36:14 -315.632331 0.619663 BFGS: 7 17:36:14 -315.694989 0.549071 BFGS: 8 17:36:14 -315.747866 0.476148 BFGS: 9 17:36:14 -315.788020 0.398735 BFGS: 10 17:36:14 -315.816266 0.315881 BFGS: 11 17:36:14 -315.834913 0.254200 BFGS: 12 17:36:14 -315.852935 0.215997 BFGS: 13 17:36:14 -315.868384 0.199231 BFGS: 14 17:36:14 -315.876693 0.192483 BFGS: 15 17:36:14 -315.884223 0.174513 BFGS: 16 17:36:14 -315.889956 0.145611 BFGS: 17 17:36:14 -315.894517 0.114643 BFGS: 18 17:36:14 -315.897880 0.101493 BFGS: 19 17:36:14 -315.900836 0.086978 BFGS: 20 17:36:14 -315.903581 0.073766 BFGS: 21 17:36:14 -315.906020 0.072898 BFGS: 22 17:36:14 -315.907589 0.060744 BFGS: 23 17:36:14 -315.908403 0.047343 BFGS: 24 17:36:14 -315.908862 0.050251 BFGS: 25 17:36:14 -315.909070 0.051109 BFGS: 26 17:36:14 -315.909410 0.048487 BFGS: 27 17:36:14 -315.909772 0.041581 BFGS: 28 17:36:14 -315.910231 0.031656 BFGS: 29 17:36:14 -315.910628 0.034692 BFGS: 30 17:36:14 -315.910978 0.035590 BFGS: 31 17:36:14 -315.911521 0.024535 BFGS: 32 17:36:14 -315.911772 0.027783 BFGS: 33 17:36:14 -315.911955 0.024638 BFGS: 34 17:36:14 -315.912067 0.015468 BFGS: 35 17:36:14 -315.912156 0.009046 BFGS: 36 17:36:14 -315.912209 0.004116 BFGS: 37 17:36:14 -315.912221 0.003328 BFGS: 38 17:36:14 -315.912211 0.003343 BFGS: 39 17:36:14 -315.912217 0.004671 BFGS: 40 17:36:14 -315.912259 0.006854 BFGS: 41 17:36:14 -315.912233 0.006230 BFGS: 42 17:36:14 -315.912267 0.002940 BFGS: 43 17:36:14 -315.912268 0.002088 BFGS: 44 17:36:14 -315.912264 0.002085 BFGS: 45 17:36:14 -315.912268 0.002036 BFGS: 46 17:36:14 -315.912249 0.001833 BFGS: 47 17:36:14 -315.912266 0.001527 BFGS: 48 17:36:14 -315.912271 0.001650 BFGS: 49 17:36:14 -315.912265 0.000998 BFGS: 50 17:36:14 -315.912280 0.000270 BFGS: 51 17:36:14 -315.912275 0.000037 BFGS: 52 17:36:14 -315.912272 0.000012 BFGS: 53 17:36:14 -315.912281 0.000008 BFGS: 54 17:36:14 -315.912280 0.000752 BFGS: 55 17:36:14 -315.912277 0.000009 BFGS: 56 17:36:14 -315.912265 0.000007 BFGS: 57 17:36:14 -315.912285 0.000008 BFGS: 58 17:36:14 -315.912269 0.000003 BFGS: 59 17:36:14 -315.912271 0.000003 BFGS: 60 17:36:14 -315.912285 0.000005 BFGS: 61 17:36:14 -315.912282 0.000002 BFGS: 62 17:36:14 -315.912265 0.000002 BFGS: 63 17:36:14 -315.912288 0.000005 BFGS: 64 17:36:14 -315.912276 0.000003 BFGS: 65 17:36:14 -315.912280 0.000003 BFGS: 66 17:36:14 -315.912277 0.000002 BFGS: 67 17:36:14 -315.912281 0.000078 BFGS: 68 17:36:14 -315.912269 0.000066 BFGS: 69 17:36:14 -315.912274 0.000002 BFGS: 70 17:36:14 -315.912279 0.000002 BFGS: 71 17:36:14 -315.912288 0.000075 BFGS: 72 17:36:14 -315.912268 0.000003 BFGS: 73 17:36:14 -315.912275 0.000002 BFGS: 74 17:36:14 -315.912268 0.000002 BFGS: 75 17:36:14 -315.912289 0.000005 BFGS: 76 17:36:14 -315.912278 0.000078 BFGS: 77 17:36:14 -315.912275 0.000078 BFGS: 78 17:36:15 -315.912295 0.000007 BFGS: 79 17:36:15 -315.912277 0.000003 BFGS: 80 17:36:15 -315.912260 0.000002 BFGS: 81 17:36:15 -315.912277 0.000002 BFGS: 82 17:36:15 -315.912281 0.000002 BFGS: 83 17:36:15 -315.912277 0.000003 BFGS: 84 17:36:15 -315.912276 0.000002 BFGS: 85 17:36:15 -315.912273 0.000002 BFGS: 86 17:36:15 -315.912276 0.000002 BFGS: 87 17:36:15 -315.912267 0.000002 BFGS: 88 17:36:15 -315.912270 0.000003 BFGS: 89 17:36:15 -315.912284 0.000073 BFGS: 90 17:36:15 -315.912277 0.000026 BFGS: 91 17:36:15 -315.912271 0.000006 BFGS: 92 17:36:15 -315.912277 0.000004 BFGS: 93 17:36:15 -315.912274 0.000003 BFGS: 94 17:36:15 -315.912267 0.000004 BFGS: 95 17:36:15 -315.912275 0.000075 BFGS: 96 17:36:15 -315.912275 0.000040 BFGS: 97 17:36:15 -315.912266 0.000003 BFGS: 98 17:36:15 -315.912270 0.000003 BFGS: 99 17:36:15 -315.912279 0.000004 BFGS: 100 17:36:15 -315.912282 0.000003 BFGS: 101 17:36:15 -315.912278 0.000003 BFGS: 102 17:36:15 -315.912267 0.000004 BFGS: 103 17:36:15 -315.912275 0.000004 BFGS: 104 17:36:15 -315.912273 0.000003 BFGS: 105 17:36:15 -315.912269 0.000004 BFGS: 106 17:36:15 -315.912277 0.000003 BFGS: 107 17:36:15 -315.912279 0.000004 BFGS: 108 17:36:15 -315.912286 0.000006 BFGS: 109 17:36:15 -315.912276 0.000003 BFGS: 110 17:36:15 -315.912275 0.000075 BFGS: 111 17:36:15 -315.912256 0.000003 BFGS: 112 17:36:15 -315.912265 0.000003 BFGS: 113 17:36:15 -315.912285 0.000006 BFGS: 114 17:36:15 -315.912275 0.000003 BFGS: 115 17:36:15 -315.912275 0.000004 BFGS: 116 17:36:15 -315.912266 0.000004 BFGS: 117 17:36:15 -315.912267 0.000075 BFGS: 118 17:36:15 -315.912267 0.000004 BFGS: 119 17:36:15 -315.912267 0.000004 BFGS: 120 17:36:15 -315.912269 0.000004 BFGS: 121 17:36:15 -315.912274 0.000004 BFGS: 122 17:36:15 -315.912271 0.000004 BFGS: 123 17:36:15 -315.912275 0.000004 BFGS: 124 17:36:15 -315.912272 0.000004 BFGS: 125 17:36:15 -315.912275 0.000004 BFGS: 126 17:36:15 -315.912275 0.000004 BFGS: 127 17:36:15 -315.912287 0.000006 BFGS: 128 17:36:15 -315.912274 0.000004 BFGS: 129 17:36:15 -315.912265 0.000004 BFGS: 130 17:36:15 -315.912271 0.000004 BFGS: 131 17:36:15 -315.912271 0.000075 BFGS: 132 17:36:15 -315.912276 0.000040 BFGS: 133 17:36:15 -315.912269 0.000004 BFGS: 134 17:36:15 -315.912279 0.000005 BFGS: 135 17:36:15 -315.912269 0.000004 BFGS: 136 17:36:15 -315.912277 0.000006 BFGS: 137 17:36:15 -315.912276 0.000005 BFGS: 138 17:36:15 -315.912274 0.000072 BFGS: 139 17:36:15 -315.912265 0.000005 BFGS: 140 17:36:15 -315.912269 0.000004 BFGS: 141 17:36:15 -315.912262 0.000075 BFGS: 142 17:36:15 -315.912277 0.000004 BFGS: 143 17:36:15 -315.912275 0.000005 BFGS: 144 17:36:15 -315.912274 0.000005 BFGS: 145 17:36:15 -315.912277 0.000005 BFGS: 146 17:36:15 -315.912269 0.000005 BFGS: 147 17:36:15 -315.912269 0.000005 BFGS: 148 17:36:15 -315.912269 0.000005 BFGS: 149 17:36:15 -315.912269 0.000005 BFGS: 150 17:36:15 -315.912271 0.000005 BFGS: 151 17:36:15 -315.912271 0.000005 BFGS: 152 17:36:15 -315.912271 0.000005 BFGS: 153 17:36:15 -315.912271 0.000005 BFGS: 154 17:36:15 -315.912271 0.000005 BFGS: 155 17:36:15 -315.912273 0.000005 BFGS: 156 17:36:15 -315.912271 0.000005 BFGS: 157 17:36:16 -315.912271 0.000005 BFGS: 158 17:36:16 -315.912270 0.000005 BFGS: 159 17:36:16 -315.912275 0.000005 BFGS: 160 17:36:16 -315.912275 0.000005 BFGS: 161 17:36:16 -315.912272 0.000005 BFGS: 162 17:36:16 -315.912277 0.000005 BFGS: 163 17:36:16 -315.912272 0.000005 BFGS: 164 17:36:16 -315.912281 0.000072 BFGS: 165 17:36:16 -315.912266 0.000004 BFGS: 166 17:36:16 -315.912265 0.000005 BFGS: 167 17:36:16 -315.912268 0.000005 BFGS: 168 17:36:16 -315.912282 0.000006 BFGS: 169 17:36:16 -315.912273 0.000005 BFGS: 170 17:36:16 -315.912274 0.000006 BFGS: 171 17:36:16 -315.912273 0.000004 BFGS: 172 17:36:16 -315.912268 0.000004 BFGS: 173 17:36:16 -315.912264 0.000004 BFGS: 174 17:36:16 -315.912265 0.000005 BFGS: 175 17:36:16 -315.912265 0.000005 BFGS: 176 17:36:16 -315.912271 0.000005 BFGS: 177 17:36:16 -315.912269 0.000004 BFGS: 178 17:36:16 -315.912269 0.000004 BFGS: 179 17:36:16 -315.912269 0.000005 BFGS: 180 17:36:16 -315.912286 0.000006 BFGS: 181 17:36:16 -315.912262 0.000074 BFGS: 182 17:36:16 -315.912258 0.000004 BFGS: 183 17:36:16 -315.912284 0.000006 BFGS: 184 17:36:16 -315.912258 0.000004 BFGS: 185 17:36:16 -315.912261 0.000004 BFGS: 186 17:36:16 -315.912274 0.000072 BFGS: 187 17:36:16 -315.912260 0.000004 BFGS: 188 17:36:16 -315.912269 0.000005 BFGS: 189 17:36:16 -315.912266 0.000004 BFGS: 190 17:36:16 -315.912259 0.000004 BFGS: 191 17:36:16 -315.912267 0.000073 BFGS: 192 17:36:16 -315.912263 0.000004 BFGS: 193 17:36:16 -315.912257 0.000004 BFGS: 194 17:36:16 -315.912281 0.000005 BFGS: 195 17:36:16 -315.912257 0.000004 BFGS: 196 17:36:16 -315.912267 0.000004 BFGS: 197 17:36:16 -315.912266 0.000004 BFGS: 198 17:36:16 -315.912267 0.000075 BFGS: 199 17:36:16 -315.912263 0.000004 BFGS: 200 17:36:16 -315.912269 0.000074 BFGS: 201 17:36:16 -315.912263 0.000004 BFGS: 202 17:36:16 -315.912267 0.000074 BFGS: 203 17:36:16 -315.912280 0.000005 BFGS: 204 17:36:16 -315.912264 0.000004 BFGS: 205 17:36:16 -315.912265 0.000075 BFGS: 206 17:36:16 -315.912258 0.000004 BFGS: 207 17:36:16 -315.912263 0.000004 BFGS: 208 17:36:16 -315.912276 0.000005 BFGS: 209 17:36:16 -315.912264 0.000004 BFGS: 210 17:36:16 -315.912266 0.000004 BFGS: 211 17:36:16 -315.912261 0.000004 BFGS: 212 17:36:16 -315.912265 0.000004 BFGS: 213 17:36:16 -315.912269 0.000005 BFGS: 214 17:36:16 -315.912282 0.000006 BFGS: 215 17:36:16 -315.912265 0.000003 BFGS: 216 17:36:16 -315.912278 0.000006 BFGS: 217 17:36:16 -315.912276 0.000005 BFGS: 218 17:36:16 -315.912265 0.000004 BFGS: 219 17:36:16 -315.912264 0.000075 BFGS: 220 17:36:16 -315.912264 0.000004 BFGS: 221 17:36:16 -315.912282 0.000006 BFGS: 222 17:36:16 -315.912266 0.000003 BFGS: 223 17:36:16 -315.912277 0.000005 BFGS: 224 17:36:16 -315.912266 0.000004 BFGS: 225 17:36:16 -315.912267 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9785 17:40:07 -315.912269 0.000005 BFGS: 9786 17:40:07 -315.912270 0.000073 BFGS: 9787 17:40:07 -315.912290 0.000009 BFGS: 9788 17:40:07 -315.912267 0.000005 BFGS: 9789 17:40:07 -315.912278 0.000006 BFGS: 9790 17:40:07 -315.912268 0.000005 BFGS: 9791 17:40:07 -315.912266 0.000005 BFGS: 9792 17:40:07 -315.912265 0.000005 BFGS: 9793 17:40:07 -315.912266 0.000005 BFGS: 9794 17:40:07 -315.912267 0.000074 BFGS: 9795 17:40:07 -315.912266 0.000005 BFGS: 9796 17:40:07 -315.912267 0.000005 BFGS: 9797 17:40:07 -315.912266 0.000005 BFGS: 9798 17:40:07 -315.912267 0.000005 BFGS: 9799 17:40:08 -315.912269 0.000005 BFGS: 9800 17:40:08 -315.912267 0.000005 BFGS: 9801 17:40:08 -315.912282 0.000007 BFGS: 9802 17:40:08 -315.912271 0.000073 BFGS: 9803 17:40:08 -315.912265 0.000005 BFGS: 9804 17:40:08 -315.912281 0.000007 BFGS: 9805 17:40:08 -315.912281 0.000007 BFGS: 9806 17:40:08 -315.912268 0.000005 BFGS: 9807 17:40:08 -315.912265 0.000005 BFGS: 9808 17:40:08 -315.912269 0.000005 BFGS: 9809 17:40:08 -315.912266 0.000005 BFGS: 9810 17:40:08 -315.912270 0.000073 BFGS: 9811 17:40:08 -315.912268 0.000005 BFGS: 9812 17:40:08 -315.912277 0.000006 BFGS: 9813 17:40:08 -315.912268 0.000005 BFGS: 9814 17:40:08 -315.912268 0.000005 BFGS: 9815 17:40:08 -315.912265 0.000005 BFGS: 9816 17:40:08 -315.912265 0.000005 BFGS: 9817 17:40:08 -315.912269 0.000005 BFGS: 9818 17:40:08 -315.912266 0.000005 BFGS: 9819 17:40:08 -315.912266 0.000005 BFGS: 9820 17:40:08 -315.912269 0.000005 BFGS: 9821 17:40:09 -315.912267 0.000005 BFGS: 9822 17:40:09 -315.912280 0.000006 BFGS: 9823 17:40:09 -315.912282 0.000007 BFGS: 9824 17:40:09 -315.912267 0.000005 BFGS: 9825 17:40:09 -315.912264 0.000005 BFGS: 9826 17:40:09 -315.912267 0.000074 BFGS: 9827 17:40:09 -315.912266 0.000005 BFGS: 9828 17:40:09 -315.912265 0.000005 BFGS: 9829 17:40:09 -315.912267 0.000005 BFGS: 9830 17:40:09 -315.912267 0.000005 BFGS: 9831 17:40:09 -315.912266 0.000005 BFGS: 9832 17:40:09 -315.912268 0.000005 BFGS: 9833 17:40:09 -315.912267 0.000005 BFGS: 9834 17:40:09 -315.912269 0.000005 BFGS: 9835 17:40:09 -315.912266 0.000005 BFGS: 9836 17:40:09 -315.912284 0.000007 BFGS: 9837 17:40:09 -315.912269 0.000005 BFGS: 9838 17:40:09 -315.912266 0.000005 BFGS: 9839 17:40:09 -315.912269 0.000005 BFGS: 9840 17:40:09 -315.912278 0.000006 BFGS: 9841 17:40:09 -315.912268 0.000005 BFGS: 9842 17:40:09 -315.912268 0.000005 BFGS: 9843 17:40:10 -315.912265 0.000005 BFGS: 9844 17:40:10 -315.912267 0.000005 BFGS: 9845 17:40:10 -315.912268 0.000005 BFGS: 9846 17:40:10 -315.912281 0.000007 BFGS: 9847 17:40:10 -315.912282 0.000007 BFGS: 9848 17:40:10 -315.912280 0.000006 BFGS: 9849 17:40:10 -315.912268 0.000005 BFGS: 9850 17:40:10 -315.912264 0.000005 BFGS: 9851 17:40:10 -315.912266 0.000005 BFGS: 9852 17:40:10 -315.912268 0.000005 BFGS: 9853 17:40:10 -315.912267 0.000005 BFGS: 9854 17:40:10 -315.912266 0.000005 BFGS: 9855 17:40:10 -315.912270 0.000005 BFGS: 9856 17:40:10 -315.912266 0.000005 BFGS: 9857 17:40:10 -315.912268 0.000005 BFGS: 9858 17:40:10 -315.912268 0.000005 BFGS: 9859 17:40:10 -315.912267 0.000005 BFGS: 9860 17:40:10 -315.912269 0.000005 BFGS: 9861 17:40:10 -315.912281 0.000006 BFGS: 9862 17:40:10 -315.912268 0.000005 BFGS: 9863 17:40:10 -315.912268 0.000005 BFGS: 9864 17:40:10 -315.912264 0.000005 BFGS: 9865 17:40:11 -315.912269 0.000005 BFGS: 9866 17:40:11 -315.912265 0.000005 BFGS: 9867 17:40:11 -315.912284 0.000007 BFGS: 9868 17:40:11 -315.912264 0.000005 BFGS: 9869 17:40:11 -315.912270 0.000005 BFGS: 9870 17:40:11 -315.912266 0.000005 BFGS: 9871 17:40:11 -315.912270 0.000073 BFGS: 9872 17:40:11 -315.912268 0.000005 BFGS: 9873 17:40:11 -315.912269 0.000005 BFGS: 9874 17:40:11 -315.912267 0.000005 BFGS: 9875 17:40:11 -315.912267 0.000005 BFGS: 9876 17:40:11 -315.912269 0.000005 BFGS: 9877 17:40:11 -315.912267 0.000005 BFGS: 9878 17:40:11 -315.912271 0.000073 BFGS: 9879 17:40:11 -315.912269 0.000073 BFGS: 9880 17:40:11 -315.912267 0.000005 BFGS: 9881 17:40:11 -315.912267 0.000005 BFGS: 9882 17:40:11 -315.912269 0.000005 BFGS: 9883 17:40:11 -315.912267 0.000005 BFGS: 9884 17:40:11 -315.912281 0.000006 BFGS: 9885 17:40:11 -315.912268 0.000005 BFGS: 9886 17:40:12 -315.912267 0.000005 BFGS: 9887 17:40:12 -315.912265 0.000005 BFGS: 9888 17:40:12 -315.912268 0.000005 BFGS: 9889 17:40:12 -315.912267 0.000005 BFGS: 9890 17:40:12 -315.912269 0.000005 BFGS: 9891 17:40:12 -315.912269 0.000005 BFGS: 9892 17:40:12 -315.912265 0.000005 BFGS: 9893 17:40:12 -315.912269 0.000005 BFGS: 9894 17:40:12 -315.912282 0.000006 BFGS: 9895 17:40:12 -315.912268 0.000005 BFGS: 9896 17:40:12 -315.912267 0.000005 BFGS: 9897 17:40:12 -315.912265 0.000074 BFGS: 9898 17:40:12 -315.912280 0.000006 BFGS: 9899 17:40:12 -315.912267 0.000074 BFGS: 9900 17:40:12 -315.912265 0.000005 BFGS: 9901 17:40:12 -315.912277 0.000006 BFGS: 9902 17:40:12 -315.912267 0.000005 BFGS: 9903 17:40:12 -315.912267 0.000005 BFGS: 9904 17:40:12 -315.912265 0.000005 BFGS: 9905 17:40:12 -315.912267 0.000005 BFGS: 9906 17:40:12 -315.912276 0.000006 BFGS: 9907 17:40:12 -315.912285 0.000006 BFGS: 9908 17:40:13 -315.912270 0.000005 BFGS: 9909 17:40:13 -315.912278 0.000006 BFGS: 9910 17:40:13 -315.912268 0.000005 BFGS: 9911 17:40:13 -315.912268 0.000005 BFGS: 9912 17:40:13 -315.912266 0.000005 BFGS: 9913 17:40:13 -315.912266 0.000005 BFGS: 9914 17:40:13 -315.912268 0.000005 BFGS: 9915 17:40:13 -315.912280 0.000006 BFGS: 9916 17:40:13 -315.912280 0.000006 BFGS: 9917 17:40:13 -315.912269 0.000005 BFGS: 9918 17:40:13 -315.912282 0.000006 BFGS: 9919 17:40:13 -315.912280 0.000006 BFGS: 9920 17:40:13 -315.912268 0.000005 BFGS: 9921 17:40:13 -315.912267 0.000074 BFGS: 9922 17:40:13 -315.912264 0.000004 BFGS: 9923 17:40:13 -315.912266 0.000005 BFGS: 9924 17:40:13 -315.912266 0.000005 BFGS: 9925 17:40:13 -315.912266 0.000005 BFGS: 9926 17:40:13 -315.912267 0.000074 BFGS: 9927 17:40:13 -315.912268 0.000005 BFGS: 9928 17:40:13 -315.912267 0.000005 BFGS: 9929 17:40:13 -315.912267 0.000005 BFGS: 9930 17:40:13 -315.912267 0.000005 BFGS: 9931 17:40:14 -315.912270 0.000005 BFGS: 9932 17:40:14 -315.912268 0.000005 BFGS: 9933 17:40:14 -315.912268 0.000005 BFGS: 9934 17:40:14 -315.912270 0.000005 BFGS: 9935 17:40:14 -315.912268 0.000005 BFGS: 9936 17:40:14 -315.912271 0.000005 BFGS: 9937 17:40:14 -315.912277 0.000072 BFGS: 9938 17:40:14 -315.912273 0.000005 BFGS: 9939 17:40:14 -315.912267 0.000005 BFGS: 9940 17:40:14 -315.912285 0.000007 BFGS: 9941 17:40:14 -315.912268 0.000005 BFGS: 9942 17:40:14 -315.912272 0.000074 BFGS: 9943 17:40:14 -315.912270 0.000005 BFGS: 9944 17:40:14 -315.912281 0.000006 BFGS: 9945 17:40:14 -315.912270 0.000005 BFGS: 9946 17:40:14 -315.912268 0.000005 BFGS: 9947 17:40:14 -315.912267 0.000005 BFGS: 9948 17:40:14 -315.912271 0.000005 BFGS: 9949 17:40:14 -315.912268 0.000005 BFGS: 9950 17:40:14 -315.912268 0.000005 BFGS: 9951 17:40:14 -315.912271 0.000005 BFGS: 9952 17:40:14 -315.912269 0.000005 BFGS: 9953 17:40:14 -315.912271 0.000005 BFGS: 9954 17:40:14 -315.912270 0.000005 BFGS: 9955 17:40:15 -315.912273 0.000074 BFGS: 9956 17:40:15 -315.912271 0.000005 BFGS: 9957 17:40:15 -315.912269 0.000005 BFGS: 9958 17:40:15 -315.912273 0.000005 BFGS: 9959 17:40:15 -315.912271 0.000005 BFGS: 9960 17:40:15 -315.912273 0.000074 BFGS: 9961 17:40:15 -315.912271 0.000005 BFGS: 9962 17:40:15 -315.912269 0.000005 BFGS: 9963 17:40:15 -315.912273 0.000005 BFGS: 9964 17:40:15 -315.912285 0.000007 BFGS: 9965 17:40:15 -315.912271 0.000005 BFGS: 9966 17:40:15 -315.912268 0.000005 BFGS: 9967 17:40:15 -315.912287 0.000007 BFGS: 9968 17:40:15 -315.912271 0.000005 BFGS: 9969 17:40:15 -315.912281 0.000006 BFGS: 9970 17:40:15 -315.912271 0.000005 BFGS: 9971 17:40:15 -315.912268 0.000005 BFGS: 9972 17:40:15 -315.912269 0.000005 BFGS: 9973 17:40:15 -315.912284 0.000006 BFGS: 9974 17:40:15 -315.912281 0.000006 BFGS: 9975 17:40:15 -315.912269 0.000005 BFGS: 9976 17:40:15 -315.912267 0.000005 BFGS: 9977 17:40:15 -315.912280 0.000006 BFGS: 9978 17:40:15 -315.912270 0.000074 BFGS: 9979 17:40:15 -315.912269 0.000074 BFGS: 9980 17:40:15 -315.912267 0.000005 BFGS: 9981 17:40:15 -315.912267 0.000005 BFGS: 9982 17:40:15 -315.912267 0.000005 BFGS: 9983 17:40:15 -315.912269 0.000005 BFGS: 9984 17:40:15 -315.912281 0.000006 BFGS: 9985 17:40:15 -315.912268 0.000005 BFGS: 9986 17:40:15 -315.912266 0.000005 BFGS: 9987 17:40:15 -315.912282 0.000006 BFGS: 9988 17:40:15 -315.912280 0.000006 BFGS: 9989 17:40:15 -315.912269 0.000005 BFGS: 9990 17:40:15 -315.912270 0.000005 BFGS: 9991 17:40:15 -315.912266 0.000005 BFGS: 9992 17:40:15 -315.912266 0.000005 BFGS: 9993 17:40:15 -315.912267 0.000005 BFGS: 9994 17:40:15 -315.912266 0.000005 BFGS: 9995 17:40:15 -315.912268 0.000005 BFGS: 9996 17:40:15 -315.912281 0.000006 BFGS: 9997 17:40:15 -315.912267 0.000005 BFGS: 9998 17:40:15 -315.912267 0.000005 BFGS: 9999 17:40:15 -315.912268 0.000005 BFGS: 10000 17:40:15 -315.912267 0.000005 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.530997464414118e-06 eV/Angstrom Maximum stress component: 3.2117789493417157e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.1325444 0.78829415 0.36126128] [0.3674556 0.21170585 0.86126128] [0.8674556 0.28829415 0.13873872] [0.6325444 0.71170585 0.63873872] [0.8674556 0.21170585 0.63873872] [0.6325444 0.78829415 0.13873872] [0.1325444 0.71170585 0.86126128] [0.3674556 0.28829415 0.36126128] [0.52048587 0.97466617 0.74518002] [0.97951413 0.02533383 0.24518002] [0.47951413 0.47466617 0.75481998] [0.02048587 0.52533383 0.25481998] [0.47951413 0.02533383 0.25481998] [0.02048587 0.97466617 0.75481998] [0.52048587 0.52533383 0.24518002] [0.97951413 0.47466617 0.74518002] [0.2738158 0.88248422 0.02661057] [0.2261842 0.11751578 0.52661057] [0.7261842 0.38248422 0.47338943] [0.7738158 0.61751578 0.97338943] [0.7261842 0.11751578 0.97338943] [0.7738158 0.88248422 0.47338943] [0.2738158 0.61751578 0.52661057] [0.2261842 0.38248422 0.02661057]] cellpar = Cell([[4.812616027248388, 3.972594708043874e-36, 0.0], [2.2562172087542204e-35, 9.515786897154312, 0.0], [0.0, 0.0, 4.879614681442153]]) forces = [[ 5.46993563e-07 -1.71378758e-06 -4.68287930e-07] [-5.46993563e-07 1.71378758e-06 -4.68287930e-07] [-5.46993563e-07 -1.71378758e-06 4.68287930e-07] [ 5.46993563e-07 1.71378758e-06 4.68287930e-07] [-5.46993563e-07 1.71378758e-06 4.68287930e-07] [ 5.46993563e-07 -1.71378758e-06 4.68287930e-07] [ 5.46993563e-07 1.71378758e-06 -4.68287930e-07] [-5.46993563e-07 -1.71378758e-06 -4.68287930e-07] [ 1.32229315e-06 -1.23777787e-06 7.72839647e-07] [-1.32229315e-06 1.23777787e-06 7.72839647e-07] [-1.32229315e-06 -1.23777787e-06 -7.72839647e-07] [ 1.32229315e-06 1.23777787e-06 -7.72839647e-07] [-1.32229315e-06 1.23777787e-06 -7.72839647e-07] [ 1.32229315e-06 -1.23777787e-06 -7.72839647e-07] [ 1.32229315e-06 1.23777787e-06 7.72839647e-07] [-1.32229315e-06 -1.23777787e-06 7.72839647e-07] [ 3.07557785e-07 4.53099746e-06 -1.23674577e-06] [-3.07557785e-07 -4.53099746e-06 -1.23674577e-06] [-3.07557785e-07 4.53099746e-06 1.23674577e-06] [ 3.07557785e-07 -4.53099746e-06 1.23674577e-06] [-3.07557785e-07 -4.53099746e-06 1.23674577e-06] [ 3.07557785e-07 4.53099746e-06 1.23674577e-06] [ 3.07557785e-07 -4.53099746e-06 -1.23674577e-06] [-3.07557785e-07 4.53099746e-06 -1.23674577e-06]] stress = [ 2.30103130e-08 -3.21177895e-07 -1.13949610e-07 0.00000000e+00 0.00000000e+00 1.44498857e-25] energy per atom = -13.16301112419694 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1