element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 16:21:37 -29.093343 3.728975 BFGS: 1 16:21:38 -28.245343 7.160609 BFGS: 2 16:21:38 -30.093529 1.494760 BFGS: 3 16:21:38 -30.462810 1.479855 BFGS: 4 16:21:39 -31.143407 1.699988 BFGS: 5 16:21:39 -31.922760 1.875295 BFGS: 6 16:21:39 -32.753894 1.933693 BFGS: 7 16:21:40 -33.530980 1.969895 BFGS: 8 16:21:40 -34.238989 1.978205 BFGS: 9 16:21:40 -34.859600 1.962185 BFGS: 10 16:21:40 -35.397176 1.932326 BFGS: 11 16:21:41 -35.876400 1.939942 BFGS: 12 16:21:41 -36.274425 1.877268 BFGS: 13 16:21:41 -36.593849 1.823518 BFGS: 14 16:21:42 -36.854410 1.776356 BFGS: 15 16:21:42 -37.072175 1.734117 BFGS: 16 16:21:42 -37.259891 1.695361 BFGS: 17 16:21:43 -37.426719 1.659117 BFGS: 18 16:21:43 -37.579269 1.624657 BFGS: 19 16:21:43 -37.722125 1.591500 BFGS: 20 16:21:44 -37.858438 1.559311 BFGS: 21 16:21:44 -37.990330 1.527871 BFGS: 22 16:21:44 -38.119221 1.497036 BFGS: 23 16:21:45 -38.246043 1.466715 BFGS: 24 16:21:45 -38.371404 1.436848 BFGS: 25 16:21:45 -38.495689 1.407400 BFGS: 26 16:21:46 -38.619131 1.378348 BFGS: 27 16:21:46 -38.741864 1.349680 BFGS: 28 16:21:46 -38.863949 1.321392 BFGS: 29 16:21:47 -38.985402 1.293481 BFGS: 30 16:21:47 -39.106204 1.265949 BFGS: 31 16:21:47 -39.226316 1.238798 BFGS: 32 16:21:48 -39.345685 1.212032 BFGS: 33 16:21:48 -39.464248 1.185654 BFGS: 34 16:21:48 -39.581938 1.159670 BFGS: 35 16:21:49 -39.698686 1.134082 BFGS: 36 16:21:49 -39.814423 1.108893 BFGS: 37 16:21:49 -39.929081 1.084107 BFGS: 38 16:21:49 -40.042596 1.059726 BFGS: 39 16:21:50 -40.154904 1.035752 BFGS: 40 16:21:50 -40.265949 1.012185 BFGS: 41 16:21:51 -40.375677 0.989027 BFGS: 42 16:21:51 -40.484039 0.966278 BFGS: 43 16:21:51 -40.590990 0.943937 BFGS: 44 16:21:52 -40.696491 0.922003 BFGS: 45 16:21:52 -40.800505 0.900474 BFGS: 46 16:21:52 -40.903002 0.879349 BFGS: 47 16:21:53 -41.003955 0.861064 BFGS: 48 16:21:53 -41.103341 0.844899 BFGS: 49 16:21:54 -41.201141 0.828914 BFGS: 50 16:21:54 -41.297339 0.813111 BFGS: 51 16:21:54 -41.391924 0.797493 BFGS: 52 16:21:55 -41.484886 0.782062 BFGS: 53 16:21:55 -41.576220 0.766821 BFGS: 54 16:21:55 -41.665923 0.751772 BFGS: 55 16:21:56 -41.753994 0.736916 BFGS: 56 16:21:56 -41.840435 0.722255 BFGS: 57 16:21:56 -41.925251 0.707790 BFGS: 58 16:21:57 -42.008446 0.693522 BFGS: 59 16:21:57 -42.090029 0.679452 BFGS: 60 16:21:57 -42.170009 0.665580 BFGS: 61 16:21:58 -42.248398 0.651907 BFGS: 62 16:21:58 -42.325207 0.638433 BFGS: 63 16:21:58 -42.400451 0.625158 BFGS: 64 16:21:58 -42.474144 0.612082 BFGS: 65 16:21:59 -42.546301 0.599205 BFGS: 66 16:21:59 -42.616939 0.586525 BFGS: 67 16:21:59 -42.686075 0.574043 BFGS: 68 16:21:59 -42.753728 0.561757 BFGS: 69 16:21:59 -42.819916 0.549667 BFGS: 70 16:21:59 -42.884658 0.537772 BFGS: 71 16:22:00 -42.947974 0.526070 BFGS: 72 16:22:00 -43.009883 0.514561 BFGS: 73 16:22:00 -43.070407 0.503242 BFGS: 74 16:22:00 -43.129565 0.492113 BFGS: 75 16:22:00 -43.187379 0.481172 BFGS: 76 16:22:00 -43.243869 0.470418 BFGS: 77 16:22:00 -43.299056 0.459848 BFGS: 78 16:22:00 -43.352962 0.449461 BFGS: 79 16:22:01 -43.405608 0.439255 BFGS: 80 16:22:01 -43.457015 0.429229 BFGS: 81 16:22:01 -43.507204 0.419381 BFGS: 82 16:22:02 -43.556197 0.409708 BFGS: 83 16:22:02 -43.604014 0.400209 BFGS: 84 16:22:02 -43.650677 0.390882 BFGS: 85 16:22:02 -43.696206 0.381724 BFGS: 86 16:22:03 -43.740622 0.372734 BFGS: 87 16:22:03 -43.783946 0.363910 BFGS: 88 16:22:03 -43.826198 0.355249 BFGS: 89 16:22:03 -43.867399 0.346750 BFGS: 90 16:22:03 -43.907568 0.338411 BFGS: 91 16:22:04 -43.946726 0.330228 BFGS: 92 16:22:04 -43.984892 0.322201 BFGS: 93 16:22:04 -44.022085 0.314327 BFGS: 94 16:22:04 -44.058325 0.306603 BFGS: 95 16:22:04 -44.093631 0.299029 BFGS: 96 16:22:05 -44.128022 0.291601 BFGS: 97 16:22:05 -44.161515 0.284318 BFGS: 98 16:22:05 -44.194130 0.277177 BFGS: 99 16:22:05 -44.225884 0.270176 BFGS: 100 16:22:05 -44.256794 0.263314 BFGS: 101 16:22:05 -44.286880 0.256588 BFGS: 102 16:22:05 -44.316157 0.249996 BFGS: 103 16:22:05 -44.344642 0.243536 BFGS: 104 16:22:05 -44.372353 0.237206 BFGS: 105 16:22:05 -44.399306 0.231004 BFGS: 106 16:22:06 -44.425516 0.224927 BFGS: 107 16:22:06 -44.451000 0.218975 BFGS: 108 16:22:06 -44.475774 0.213145 BFGS: 109 16:22:06 -44.499852 0.207434 BFGS: 110 16:22:07 -44.523251 0.201842 BFGS: 111 16:22:07 -44.545984 0.196366 BFGS: 112 16:22:07 -44.568066 0.191004 BFGS: 113 16:22:08 -44.589513 0.185754 BFGS: 114 16:22:08 -44.610337 0.180614 BFGS: 115 16:22:08 -44.630552 0.175583 BFGS: 116 16:22:09 -44.650173 0.170659 BFGS: 117 16:22:09 -44.669213 0.165840 BFGS: 118 16:22:09 -44.687684 0.161124 BFGS: 119 16:22:09 -44.705599 0.156509 BFGS: 120 16:22:10 -44.722972 0.151994 BFGS: 121 16:22:10 -44.739814 0.147577 BFGS: 122 16:22:10 -44.756137 0.143255 BFGS: 123 16:22:10 -44.771955 0.139029 BFGS: 124 16:22:10 -44.787277 0.134895 BFGS: 125 16:22:11 -44.802116 0.130853 BFGS: 126 16:22:11 -44.816483 0.126900 BFGS: 127 16:22:11 -44.830388 0.123035 BFGS: 128 16:22:11 -44.843843 0.119257 BFGS: 129 16:22:12 -44.856859 0.115563 BFGS: 130 16:22:12 -44.869445 0.111954 BFGS: 131 16:22:12 -44.881612 0.108426 BFGS: 132 16:22:12 -44.893369 0.104978 BFGS: 133 16:22:13 -44.904727 0.101609 BFGS: 134 16:22:13 -44.915695 0.098319 BFGS: 135 16:22:13 -44.926282 0.095104 BFGS: 136 16:22:13 -44.936498 0.091964 BFGS: 137 16:22:13 -44.946352 0.088898 BFGS: 138 16:22:14 -44.955852 0.085903 BFGS: 139 16:22:14 -44.965006 0.082980 BFGS: 140 16:22:14 -44.973825 0.080126 BFGS: 141 16:22:14 -44.982315 0.077340 BFGS: 142 16:22:15 -44.990484 0.074622 BFGS: 143 16:22:15 -44.998342 0.071969 BFGS: 144 16:22:15 -45.005895 0.069381 BFGS: 145 16:22:15 -45.013150 0.066856 BFGS: 146 16:22:15 -45.020117 0.064394 BFGS: 147 16:22:15 -45.026801 0.061993 BFGS: 148 16:22:16 -45.033210 0.059652 BFGS: 149 16:22:16 -45.039351 0.057370 BFGS: 150 16:22:16 -45.045231 0.055146 BFGS: 151 16:22:16 -45.050856 0.052979 BFGS: 152 16:22:17 -45.056233 0.050869 BFGS: 153 16:22:17 -45.061369 0.048813 BFGS: 154 16:22:17 -45.066269 0.046812 BFGS: 155 16:22:17 -45.070939 0.044864 BFGS: 156 16:22:17 -45.075387 0.042968 BFGS: 157 16:22:18 -45.079617 0.041125 BFGS: 158 16:22:18 -45.083635 0.039332 BFGS: 159 16:22:18 -45.087448 0.037589 BFGS: 160 16:22:18 -45.091059 0.035896 BFGS: 161 16:22:18 -45.094476 0.034251 BFGS: 162 16:22:19 -45.097702 0.032655 BFGS: 163 16:22:19 -45.100744 0.031107 BFGS: 164 16:22:19 -45.103606 0.029606 BFGS: 165 16:22:19 -45.106293 0.028152 BFGS: 166 16:22:19 -45.108810 0.026745 BFGS: 167 16:22:20 -45.111162 0.025384 BFGS: 168 16:22:20 -45.113353 0.024070 BFGS: 169 16:22:20 -45.115388 0.022802 BFGS: 170 16:22:20 -45.117271 0.021581 BFGS: 171 16:22:20 -45.119007 0.020407 BFGS: 172 16:22:21 -45.120599 0.019281 BFGS: 173 16:22:21 -45.122052 0.018228 BFGS: 174 16:22:21 -45.123370 0.017454 BFGS: 175 16:22:21 -45.124557 0.016703 BFGS: 176 16:22:21 -45.125617 0.015975 BFGS: 177 16:22:21 -45.126554 0.015268 BFGS: 178 16:22:22 -45.127370 0.014580 BFGS: 179 16:22:22 -45.128072 0.013910 BFGS: 180 16:22:22 -45.128660 0.013665 BFGS: 181 16:22:22 -45.129141 0.013632 BFGS: 182 16:22:22 -45.129517 0.013633 BFGS: 183 16:22:23 -45.129793 0.013668 BFGS: 184 16:22:23 -45.129974 0.013743 BFGS: 185 16:22:23 -45.130068 0.013871 BFGS: 186 16:22:23 -45.130097 0.013976 BFGS: 187 16:22:23 -45.130150 0.014082 BFGS: 188 16:22:24 -45.130297 0.014309 BFGS: 189 16:22:24 -45.130615 0.014990 BFGS: 190 16:22:24 -45.131212 0.017264 BFGS: 191 16:22:24 -45.131849 0.019978 BFGS: 192 16:22:24 -45.132140 0.015288 BFGS: 193 16:22:24 -45.132328 0.012743 BFGS: 194 16:22:25 -45.132437 0.011143 BFGS: 195 16:22:25 -45.132476 0.010529 BFGS: 196 16:22:25 -45.132492 0.010765 BFGS: 197 16:22:25 -45.132614 0.012526 BFGS: 198 16:22:25 -45.132826 0.016206 BFGS: 199 16:22:25 -45.133365 0.025975 BFGS: 200 16:22:26 -45.134328 0.071520 BFGS: 201 16:22:26 -45.135387 0.082946 BFGS: 202 16:22:26 -45.136122 0.087756 BFGS: 203 16:22:26 -45.136765 0.078972 BFGS: 204 16:22:26 -45.137344 0.070124 BFGS: 205 16:22:26 -45.137871 0.061907 BFGS: 206 16:22:27 -45.138329 0.043275 BFGS: 207 16:22:27 -45.138699 0.066402 BFGS: 208 16:22:27 -45.139010 0.026024 BFGS: 209 16:22:27 -45.139216 0.050539 BFGS: 210 16:22:27 -45.139365 0.015123 BFGS: 211 16:22:27 -45.139429 0.011815 BFGS: 212 16:22:27 -45.139453 0.013821 BFGS: 213 16:22:28 -45.139466 0.008070 BFGS: 214 16:22:28 -45.139494 0.007033 BFGS: 215 16:22:28 -45.139663 0.007020 BFGS: 216 16:22:28 -45.139978 0.011628 BFGS: 217 16:22:28 -45.140460 0.015123 BFGS: 218 16:22:29 -45.141176 0.022488 BFGS: 219 16:22:29 -45.141728 0.134712 BFGS: 220 16:22:29 -45.142141 0.056676 BFGS: 221 16:22:29 -45.142480 0.044239 BFGS: 222 16:22:29 -45.142863 0.059304 BFGS: 223 16:22:29 -45.143149 0.038951 BFGS: 224 16:22:29 -45.143289 0.081087 BFGS: 225 16:22:29 -45.143600 0.009171 BFGS: 226 16:22:30 -45.143699 0.051959 BFGS: 227 16:22:30 -45.143789 0.017107 BFGS: 228 16:22:30 -45.143832 0.012006 BFGS: 229 16:22:30 -45.143876 0.021175 BFGS: 230 16:22:30 -45.143910 0.010132 BFGS: 231 16:22:31 -45.143924 0.015663 BFGS: 232 16:22:31 -45.143937 0.011327 BFGS: 233 16:22:31 -45.143946 0.009929 BFGS: 234 16:22:31 -45.143960 0.009928 BFGS: 235 16:22:31 -45.143975 0.018108 BFGS: 236 16:22:31 -45.144012 0.020186 BFGS: 237 16:22:31 -45.144083 0.044272 BFGS: 238 16:22:32 -45.144018 0.055732 BFGS: 239 16:22:32 -45.144189 0.042888 BFGS: 240 16:22:32 -45.144247 0.043684 BFGS: 241 16:22:32 -45.144448 0.034789 BFGS: 242 16:22:32 -45.144655 0.035656 BFGS: 243 16:22:32 -45.145023 0.045768 BFGS: 244 16:22:32 -45.142367 0.428401 BFGS: 245 16:22:32 -45.145168 0.014201 BFGS: 246 16:22:32 -45.145254 0.006879 BFGS: 247 16:22:33 -45.145183 0.133731 BFGS: 248 16:22:33 -45.145437 0.006563 BFGS: 249 16:22:33 -45.145525 0.017787 BFGS: 250 16:22:33 -45.145315 0.145261 BFGS: 251 16:22:33 -45.145626 0.019732 BFGS: 252 16:22:33 -45.145677 0.023506 BFGS: 253 16:22:33 -45.145681 0.100040 BFGS: 254 16:22:33 -45.145800 0.021779 BFGS: 255 16:22:33 -45.145843 0.021633 BFGS: 256 16:22:33 -45.145906 0.060663 BFGS: 257 16:22:33 -45.145961 0.012790 BFGS: 258 16:22:33 -45.145994 0.007525 BFGS: 259 16:22:33 -45.146018 0.037192 BFGS: 260 16:22:34 -45.146043 0.001802 BFGS: 261 16:22:34 -45.146053 0.002435 BFGS: 262 16:22:34 -45.146060 0.013629 BFGS: 263 16:22:34 -45.146065 0.001897 BFGS: 264 16:22:34 -45.146066 0.002129 BFGS: 265 16:22:34 -45.146067 0.002047 BFGS: 266 16:22:34 -45.146068 0.002455 BFGS: 267 16:22:34 -45.146070 0.003985 BFGS: 268 16:22:34 -45.146073 0.005803 BFGS: 269 16:22:34 -45.146080 0.007452 BFGS: 270 16:22:35 -45.146092 0.011494 BFGS: 271 16:22:35 -45.146105 0.017919 BFGS: 272 16:22:35 -45.145966 0.082562 BFGS: 273 16:22:35 -45.146121 0.015866 BFGS: 274 16:22:35 -45.146131 0.014419 BFGS: 275 16:22:35 -45.146137 0.027242 BFGS: 276 16:22:36 -45.146148 0.003562 BFGS: 277 16:22:36 -45.146152 0.002633 BFGS: 278 16:22:36 -45.146158 0.011043 BFGS: 279 16:22:36 -45.146160 0.004294 BFGS: 280 16:22:36 -45.146162 0.003295 BFGS: 281 16:22:37 -45.146163 0.002174 BFGS: 282 16:22:37 -45.146163 0.002435 BFGS: 283 16:22:37 -45.146164 0.002735 BFGS: 284 16:22:38 -45.146166 0.003571 BFGS: 285 16:22:38 -45.146168 0.006741 BFGS: 286 16:22:38 -45.146174 0.006000 BFGS: 287 16:22:38 -45.146185 0.016439 BFGS: 288 16:22:38 -45.146189 0.016096 BFGS: 289 16:22:38 -45.146226 0.020449 BFGS: 290 16:22:38 -45.146272 0.033926 BFGS: 291 16:22:38 -45.146379 0.017972 BFGS: 292 16:22:38 -45.146458 0.019007 BFGS: 293 16:22:38 -45.146569 0.015698 BFGS: 294 16:22:39 -45.146683 0.012816 BFGS: 295 16:22:39 -45.146767 0.011115 BFGS: 296 16:22:39 -45.146849 0.017031 BFGS: 297 16:22:39 -45.146910 0.015922 BFGS: 298 16:22:39 -45.146967 0.026743 BFGS: 299 16:22:39 -45.147005 0.026532 BFGS: 300 16:22:39 -45.147035 0.026056 BFGS: 301 16:22:39 -45.147057 0.044438 BFGS: 302 16:22:40 -45.147076 0.032352 BFGS: 303 16:22:40 -45.147119 0.032100 BFGS: 304 16:22:40 -45.147240 0.021290 BFGS: 305 16:22:40 -45.147335 0.063999 BFGS: 306 16:22:40 -45.147391 0.022842 BFGS: 307 16:22:40 -45.147446 0.026301 BFGS: 308 16:22:40 -45.147464 0.093553 BFGS: 309 16:22:40 -45.147579 0.013382 BFGS: 310 16:22:40 -45.147634 0.006597 BFGS: 311 16:22:40 -45.147028 0.170683 BFGS: 312 16:22:40 -45.147684 0.019877 BFGS: 313 16:22:40 -45.147711 0.004649 BFGS: 314 16:22:40 -45.147728 0.058550 BFGS: 315 16:22:40 -45.147757 0.010824 BFGS: 316 16:22:40 -45.147766 0.014137 BFGS: 317 16:22:40 -45.147784 0.031463 BFGS: 318 16:22:40 -45.147800 0.018315 BFGS: 319 16:22:40 -45.147840 0.011323 BFGS: 320 16:22:41 -45.147869 0.013133 BFGS: 321 16:22:41 -45.147907 0.012141 BFGS: 322 16:22:41 -45.147966 0.032658 BFGS: 323 16:22:41 -45.147749 0.107022 BFGS: 324 16:22:41 -45.147997 0.042492 BFGS: 325 16:22:41 -45.148004 0.053766 BFGS: 326 16:22:41 -45.148073 0.033330 BFGS: 327 16:22:41 -45.148098 0.070751 BFGS: 328 16:22:41 -45.148184 0.016449 BFGS: 329 16:22:41 -45.148266 0.018591 BFGS: 330 16:22:41 -45.148355 0.032638 BFGS: 331 16:22:41 -45.148433 0.054120 BFGS: 332 16:22:41 -45.148546 0.061202 BFGS: 333 16:22:41 -45.148697 0.057722 BFGS: 334 16:22:41 -45.148875 0.050429 BFGS: 335 16:22:41 -45.149069 0.044903 BFGS: 336 16:22:41 -45.149273 0.041028 BFGS: 337 16:22:41 -45.149491 0.036885 BFGS: 338 16:22:41 -45.149713 0.037223 BFGS: 339 16:22:42 -45.149956 0.030783 BFGS: 340 16:22:42 -45.150191 0.035465 BFGS: 341 16:22:42 -45.150451 0.033085 BFGS: 342 16:22:42 -45.150720 0.034868 BFGS: 343 16:22:42 -45.151014 0.027602 BFGS: 344 16:22:42 -45.151294 0.036682 BFGS: 345 16:22:42 -45.151614 0.026166 BFGS: 346 16:22:42 -45.151918 0.031833 BFGS: 347 16:22:42 -45.152253 0.025588 BFGS: 348 16:22:42 -45.152576 0.027373 BFGS: 349 16:22:42 -45.152921 0.021194 BFGS: 350 16:22:42 -45.153234 0.023891 BFGS: 351 16:22:42 -45.153567 0.014009 BFGS: 352 16:22:42 -45.153834 0.022222 BFGS: 353 16:22:42 -45.154131 0.013992 BFGS: 354 16:22:42 -45.154374 0.015741 BFGS: 355 16:22:42 -45.154617 0.011580 BFGS: 356 16:22:43 -45.154820 0.009665 BFGS: 357 16:22:43 -45.155006 0.012819 BFGS: 358 16:22:43 -45.155153 0.009599 BFGS: 359 16:22:43 -45.155264 0.017330 BFGS: 360 16:22:43 -45.155348 0.028971 BFGS: 361 16:22:43 -45.155377 0.009828 BFGS: 362 16:22:43 -45.155391 0.034408 BFGS: 363 16:22:43 -45.155401 0.025849 BFGS: 364 16:22:43 -45.155430 0.032426 BFGS: 365 16:22:43 -45.155508 0.045047 BFGS: 366 16:22:43 -45.155672 0.055969 BFGS: 367 16:22:43 -45.155971 0.106764 BFGS: 368 16:22:43 -45.156406 0.141878 BFGS: 369 16:22:43 -45.156861 0.131288 BFGS: 370 16:22:43 -45.157604 0.155848 BFGS: 371 16:22:43 -45.157974 0.090113 BFGS: 372 16:22:43 -45.158439 0.133947 BFGS: 373 16:22:43 -45.158716 0.023434 BFGS: 374 16:22:43 -45.159010 0.027820 BFGS: 375 16:22:44 -45.159316 0.072536 BFGS: 376 16:22:44 -45.159522 0.082430 BFGS: 377 16:22:44 -45.159688 0.058600 BFGS: 378 16:22:44 -45.159808 0.072930 BFGS: 379 16:22:44 -45.159956 0.049012 BFGS: 380 16:22:44 -45.160086 0.068286 BFGS: 381 16:22:44 -45.160203 0.034321 BFGS: 382 16:22:44 -45.160222 0.071159 BFGS: 383 16:22:44 -45.160274 0.026148 BFGS: 384 16:22:44 -45.160299 0.021995 BFGS: 385 16:22:44 -45.160332 0.038970 BFGS: 386 16:22:44 -45.160352 0.008660 BFGS: 387 16:22:44 -45.160362 0.004941 BFGS: 388 16:22:44 -45.160379 0.010523 BFGS: 389 16:22:44 -45.160387 0.010789 BFGS: 390 16:22:44 -45.160407 0.019332 BFGS: 391 16:22:44 -45.160445 0.032780 BFGS: 392 16:22:44 -45.160513 0.046576 BFGS: 393 16:22:44 -45.160623 0.060608 BFGS: 394 16:22:44 -45.159947 0.233082 BFGS: 395 16:22:44 -45.160629 0.070822 BFGS: 396 16:22:44 -45.160689 0.034769 BFGS: 397 16:22:44 -45.160766 0.015740 BFGS: 398 16:22:44 -45.160757 0.053162 BFGS: 399 16:22:44 -45.160804 0.004937 BFGS: 400 16:22:45 -45.160810 0.005358 BFGS: 401 16:22:45 -45.160814 0.007795 BFGS: 402 16:22:45 -45.160815 0.005778 BFGS: 403 16:22:45 -45.160817 0.002210 BFGS: 404 16:22:45 -45.160817 0.003082 BFGS: 405 16:22:45 -45.160819 0.004895 BFGS: 406 16:22:45 -45.160821 0.006195 BFGS: 407 16:22:45 -45.160826 0.006443 BFGS: 408 16:22:45 -45.160831 0.003065 BFGS: 409 16:22:45 -45.160833 0.006503 BFGS: 410 16:22:45 -45.160834 0.003055 BFGS: 411 16:22:45 -45.160834 0.005389 BFGS: 412 16:22:45 -45.160835 0.004353 BFGS: 413 16:22:45 -45.160839 0.002800 BFGS: 414 16:22:45 -45.160843 0.005056 BFGS: 415 16:22:45 -45.160856 0.011284 BFGS: 416 16:22:45 -45.160888 0.021469 BFGS: 417 16:22:46 -45.160940 0.032863 BFGS: 418 16:22:46 -45.161015 0.044008 BFGS: 419 16:22:46 -45.161092 0.045689 BFGS: 420 16:22:46 -45.161189 0.041683 BFGS: 421 16:22:46 -45.161262 0.037481 BFGS: 422 16:22:46 -45.161336 0.035711 BFGS: 423 16:22:46 -45.161392 0.020572 BFGS: 424 16:22:46 -45.161431 0.049260 BFGS: 425 16:22:46 -45.161476 0.029091 BFGS: 426 16:22:46 -45.161503 0.013727 BFGS: 427 16:22:46 -45.161540 0.019903 BFGS: 428 16:22:46 -45.161582 0.015452 BFGS: 429 16:22:46 -45.161563 0.041361 BFGS: 430 16:22:46 -45.161591 0.004055 BFGS: 431 16:22:46 -45.161592 0.002447 BFGS: 432 16:22:46 -45.161593 0.002392 BFGS: 433 16:22:46 -45.161593 0.000759 BFGS: 434 16:22:46 -45.161593 0.000525 BFGS: 435 16:22:46 -45.161593 0.000523 BFGS: 436 16:22:46 -45.161593 0.001167 BFGS: 437 16:22:46 -45.161593 0.001436 BFGS: 438 16:22:47 -45.161593 0.001069 BFGS: 439 16:22:47 -45.161593 0.000361 BFGS: 440 16:22:47 -45.161593 0.000045 BFGS: 441 16:22:47 -45.161593 0.000011 BFGS: 442 16:22:47 -45.161593 0.000004 BFGS: 443 16:22:47 -45.161593 0.000001 BFGS: 444 16:22:47 -45.161593 0.000000 BFGS: 445 16:22:47 -45.161593 0.000000 Minimization converged after 445 steps. Maximum force component: 3.683677534541724e-09 eV/Angstrom Maximum stress component: 2.9018432338742936e-11 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'] basis = [[7.27696882e-01 0.00000000e+00 5.89212469e-01] [2.72303118e-01 1.00000000e+00 4.10787531e-01] [2.27696882e-01 5.00000000e-01 5.89212469e-01] [7.72303118e-01 5.00000000e-01 4.10787531e-01] [7.72303117e-01 4.14887310e-18 4.10787530e-01] [2.27696883e-01 1.00000000e+00 5.89212470e-01] [2.72303117e-01 5.00000000e-01 4.10787530e-01] [7.27696883e-01 5.00000000e-01 5.89212470e-01] [9.77696883e-01 7.50000000e-01 8.92124690e-02] [2.23031173e-02 7.50000000e-01 9.10787531e-01] [4.77696883e-01 2.50000000e-01 8.92124690e-02] [5.22303117e-01 2.50000000e-01 9.10787531e-01] [2.23031173e-02 2.50000000e-01 9.10787531e-01] [9.77696883e-01 2.50000000e-01 8.92124690e-02] [5.22303117e-01 7.50000000e-01 9.10787531e-01] [4.77696883e-01 7.50000000e-01 8.92124690e-02]] cellpar = Cell([[13.607296186130391, -9.80262965718281e-16, 3.3638598603403054], [3.963277519503121e-16, 9.083766687522887, 1.3421935145754096e-15], [-2.341221726716117, 1.1873453589869404e-15, 4.796716822320607]]) forces = [[-3.08069979e-09 8.29035811e-25 2.44204092e-09] [ 3.08069979e-09 -8.29035811e-25 -2.44204092e-09] [-3.08069979e-09 8.29035812e-25 2.44204092e-09] [ 3.08069979e-09 -8.29035811e-25 -2.44204092e-09] [ 3.68367753e-09 -8.23850289e-25 -2.03639654e-09] [-3.68367753e-09 8.23850282e-25 2.03639654e-09] [ 3.68367753e-09 -8.23850288e-25 -2.03639654e-09] [-3.68367753e-09 8.23850286e-25 2.03639654e-09] [-1.61804378e-09 3.20554340e-10 1.16793969e-09] [ 1.61804378e-09 3.20554340e-10 -1.16793969e-09] [-1.61804378e-09 3.20554340e-10 1.16793969e-09] [ 1.61804378e-09 3.20554340e-10 -1.16793969e-09] [ 1.61804378e-09 -3.20554340e-10 -1.16793969e-09] [-1.61804378e-09 -3.20554340e-10 1.16793969e-09] [ 1.61804378e-09 -3.20554340e-10 -1.16793969e-09] [-1.61804378e-09 -3.20554340e-10 1.16793969e-09]] stress = [-2.90184323e-11 9.47718729e-12 -1.10039980e-11 -8.12732345e-28 2.30005774e-11 -3.64386615e-27] energy per atom = -2.7139570188648836 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.