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_KeithFantauzziJacob_2010_AuO__SM_974345878378_001 ==== 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 10:38:01 -29.093343 3.728975 BFGS: 1 10:38:01 -28.245343 7.160609 BFGS: 2 10:38:01 -30.093529 1.494760 BFGS: 3 10:38:02 -30.462810 1.479855 BFGS: 4 10:38:02 -31.143407 1.699988 BFGS: 5 10:38:02 -31.922760 1.875295 BFGS: 6 10:38:02 -32.753894 1.933693 BFGS: 7 10:38:03 -33.530980 1.969895 BFGS: 8 10:38:03 -34.238989 1.978205 BFGS: 9 10:38:03 -34.859600 1.962185 BFGS: 10 10:38:03 -35.397176 1.932326 BFGS: 11 10:38:04 -35.876400 1.939942 BFGS: 12 10:38:04 -36.274425 1.877268 BFGS: 13 10:38:04 -36.593849 1.823518 BFGS: 14 10:38:04 -36.854410 1.776356 BFGS: 15 10:38:05 -37.072175 1.734117 BFGS: 16 10:38:05 -37.259891 1.695361 BFGS: 17 10:38:05 -37.426719 1.659117 BFGS: 18 10:38:05 -37.579269 1.624657 BFGS: 19 10:38:05 -37.722125 1.591500 BFGS: 20 10:38:06 -37.858438 1.559311 BFGS: 21 10:38:06 -37.990330 1.527871 BFGS: 22 10:38:06 -38.119221 1.497036 BFGS: 23 10:38:06 -38.246043 1.466715 BFGS: 24 10:38:06 -38.371404 1.436848 BFGS: 25 10:38:07 -38.495689 1.407400 BFGS: 26 10:38:07 -38.619131 1.378348 BFGS: 27 10:38:07 -38.741864 1.349680 BFGS: 28 10:38:07 -38.863949 1.321392 BFGS: 29 10:38:07 -38.985402 1.293481 BFGS: 30 10:38:08 -39.106204 1.265949 BFGS: 31 10:38:08 -39.226316 1.238798 BFGS: 32 10:38:08 -39.345685 1.212032 BFGS: 33 10:38:08 -39.464248 1.185654 BFGS: 34 10:38:08 -39.581938 1.159670 BFGS: 35 10:38:08 -39.698686 1.134082 BFGS: 36 10:38:09 -39.814423 1.108893 BFGS: 37 10:38:09 -39.929081 1.084107 BFGS: 38 10:38:09 -40.042596 1.059726 BFGS: 39 10:38:09 -40.154904 1.035752 BFGS: 40 10:38:09 -40.265949 1.012185 BFGS: 41 10:38:10 -40.375677 0.989027 BFGS: 42 10:38:10 -40.484039 0.966278 BFGS: 43 10:38:10 -40.590990 0.943937 BFGS: 44 10:38:10 -40.696491 0.922003 BFGS: 45 10:38:10 -40.800505 0.900474 BFGS: 46 10:38:11 -40.903002 0.879349 BFGS: 47 10:38:11 -41.003955 0.861064 BFGS: 48 10:38:11 -41.103341 0.844899 BFGS: 49 10:38:11 -41.201141 0.828914 BFGS: 50 10:38:11 -41.297339 0.813111 BFGS: 51 10:38:11 -41.391924 0.797493 BFGS: 52 10:38:12 -41.484886 0.782062 BFGS: 53 10:38:12 -41.576220 0.766821 BFGS: 54 10:38:12 -41.665923 0.751772 BFGS: 55 10:38:12 -41.753994 0.736916 BFGS: 56 10:38:12 -41.840435 0.722255 BFGS: 57 10:38:13 -41.925251 0.707790 BFGS: 58 10:38:13 -42.008446 0.693522 BFGS: 59 10:38:13 -42.090029 0.679452 BFGS: 60 10:38:13 -42.170009 0.665580 BFGS: 61 10:38:13 -42.248398 0.651907 BFGS: 62 10:38:13 -42.325207 0.638433 BFGS: 63 10:38:14 -42.400451 0.625158 BFGS: 64 10:38:14 -42.474144 0.612082 BFGS: 65 10:38:14 -42.546301 0.599205 BFGS: 66 10:38:14 -42.616939 0.586525 BFGS: 67 10:38:15 -42.686075 0.574043 BFGS: 68 10:38:15 -42.753728 0.561757 BFGS: 69 10:38:15 -42.819916 0.549667 BFGS: 70 10:38:15 -42.884658 0.537772 BFGS: 71 10:38:15 -42.947974 0.526070 BFGS: 72 10:38:16 -43.009883 0.514561 BFGS: 73 10:38:16 -43.070407 0.503242 BFGS: 74 10:38:16 -43.129565 0.492113 BFGS: 75 10:38:16 -43.187379 0.481172 BFGS: 76 10:38:16 -43.243869 0.470418 BFGS: 77 10:38:16 -43.299056 0.459848 BFGS: 78 10:38:17 -43.352962 0.449461 BFGS: 79 10:38:17 -43.405608 0.439255 BFGS: 80 10:38:17 -43.457015 0.429229 BFGS: 81 10:38:17 -43.507204 0.419381 BFGS: 82 10:38:17 -43.556197 0.409708 BFGS: 83 10:38:18 -43.604014 0.400209 BFGS: 84 10:38:18 -43.650677 0.390882 BFGS: 85 10:38:18 -43.696206 0.381724 BFGS: 86 10:38:18 -43.740622 0.372734 BFGS: 87 10:38:18 -43.783946 0.363910 BFGS: 88 10:38:19 -43.826198 0.355249 BFGS: 89 10:38:19 -43.867399 0.346750 BFGS: 90 10:38:19 -43.907568 0.338411 BFGS: 91 10:38:19 -43.946726 0.330228 BFGS: 92 10:38:19 -43.984892 0.322201 BFGS: 93 10:38:20 -44.022085 0.314327 BFGS: 94 10:38:20 -44.058325 0.306603 BFGS: 95 10:38:20 -44.093631 0.299029 BFGS: 96 10:38:20 -44.128022 0.291601 BFGS: 97 10:38:20 -44.161515 0.284318 BFGS: 98 10:38:20 -44.194130 0.277177 BFGS: 99 10:38:21 -44.225884 0.270176 BFGS: 100 10:38:21 -44.256794 0.263314 BFGS: 101 10:38:21 -44.286880 0.256588 BFGS: 102 10:38:21 -44.316157 0.249996 BFGS: 103 10:38:21 -44.344642 0.243536 BFGS: 104 10:38:22 -44.372353 0.237206 BFGS: 105 10:38:22 -44.399306 0.231004 BFGS: 106 10:38:22 -44.425516 0.224927 BFGS: 107 10:38:22 -44.451000 0.218975 BFGS: 108 10:38:22 -44.475774 0.213145 BFGS: 109 10:38:22 -44.499852 0.207434 BFGS: 110 10:38:23 -44.523251 0.201842 BFGS: 111 10:38:23 -44.545984 0.196366 BFGS: 112 10:38:23 -44.568066 0.191004 BFGS: 113 10:38:23 -44.589513 0.185754 BFGS: 114 10:38:23 -44.610337 0.180614 BFGS: 115 10:38:24 -44.630552 0.175583 BFGS: 116 10:38:24 -44.650173 0.170659 BFGS: 117 10:38:24 -44.669213 0.165840 BFGS: 118 10:38:24 -44.687684 0.161124 BFGS: 119 10:38:24 -44.705599 0.156509 BFGS: 120 10:38:24 -44.722972 0.151994 BFGS: 121 10:38:25 -44.739814 0.147577 BFGS: 122 10:38:25 -44.756137 0.143255 BFGS: 123 10:38:25 -44.771955 0.139029 BFGS: 124 10:38:25 -44.787277 0.134895 BFGS: 125 10:38:25 -44.802116 0.130853 BFGS: 126 10:38:26 -44.816483 0.126900 BFGS: 127 10:38:26 -44.830388 0.123035 BFGS: 128 10:38:26 -44.843843 0.119257 BFGS: 129 10:38:26 -44.856859 0.115563 BFGS: 130 10:38:26 -44.869445 0.111954 BFGS: 131 10:38:26 -44.881612 0.108426 BFGS: 132 10:38:27 -44.893369 0.104978 BFGS: 133 10:38:27 -44.904727 0.101609 BFGS: 134 10:38:27 -44.915695 0.098319 BFGS: 135 10:38:27 -44.926282 0.095104 BFGS: 136 10:38:27 -44.936498 0.091964 BFGS: 137 10:38:27 -44.946352 0.088898 BFGS: 138 10:38:28 -44.955852 0.085903 BFGS: 139 10:38:28 -44.965006 0.082980 BFGS: 140 10:38:28 -44.973825 0.080126 BFGS: 141 10:38:28 -44.982315 0.077340 BFGS: 142 10:38:28 -44.990484 0.074622 BFGS: 143 10:38:28 -44.998342 0.071969 BFGS: 144 10:38:29 -45.005895 0.069381 BFGS: 145 10:38:29 -45.013150 0.066856 BFGS: 146 10:38:29 -45.020117 0.064394 BFGS: 147 10:38:29 -45.026801 0.061993 BFGS: 148 10:38:29 -45.033210 0.059652 BFGS: 149 10:38:29 -45.039351 0.057370 BFGS: 150 10:38:30 -45.045231 0.055146 BFGS: 151 10:38:30 -45.050856 0.052979 BFGS: 152 10:38:30 -45.056233 0.050869 BFGS: 153 10:38:30 -45.061369 0.048813 BFGS: 154 10:38:30 -45.066269 0.046812 BFGS: 155 10:38:30 -45.070939 0.044864 BFGS: 156 10:38:30 -45.075387 0.042968 BFGS: 157 10:38:31 -45.079617 0.041125 BFGS: 158 10:38:31 -45.083635 0.039332 BFGS: 159 10:38:31 -45.087448 0.037589 BFGS: 160 10:38:31 -45.091059 0.035896 BFGS: 161 10:38:31 -45.094476 0.034251 BFGS: 162 10:38:32 -45.097702 0.032655 BFGS: 163 10:38:32 -45.100744 0.031107 BFGS: 164 10:38:32 -45.103606 0.029606 BFGS: 165 10:38:32 -45.106293 0.028152 BFGS: 166 10:38:32 -45.108810 0.026745 BFGS: 167 10:38:32 -45.111162 0.025384 BFGS: 168 10:38:33 -45.113353 0.024070 BFGS: 169 10:38:33 -45.115388 0.022802 BFGS: 170 10:38:33 -45.117271 0.021581 BFGS: 171 10:38:33 -45.119007 0.020407 BFGS: 172 10:38:33 -45.120599 0.019281 BFGS: 173 10:38:33 -45.122052 0.018228 BFGS: 174 10:38:34 -45.123370 0.017454 BFGS: 175 10:38:34 -45.124557 0.016703 BFGS: 176 10:38:34 -45.125617 0.015975 BFGS: 177 10:38:34 -45.126554 0.015268 BFGS: 178 10:38:34 -45.127370 0.014580 BFGS: 179 10:38:34 -45.128072 0.013910 BFGS: 180 10:38:34 -45.128660 0.013665 BFGS: 181 10:38:35 -45.129141 0.013632 BFGS: 182 10:38:35 -45.129517 0.013633 BFGS: 183 10:38:35 -45.129793 0.013668 BFGS: 184 10:38:35 -45.129974 0.013743 BFGS: 185 10:38:35 -45.130068 0.013871 BFGS: 186 10:38:35 -45.130097 0.013976 BFGS: 187 10:38:36 -45.130150 0.014082 BFGS: 188 10:38:36 -45.130297 0.014309 BFGS: 189 10:38:36 -45.130615 0.014990 BFGS: 190 10:38:36 -45.131212 0.017264 BFGS: 191 10:38:36 -45.131849 0.019978 BFGS: 192 10:38:36 -45.132140 0.015288 BFGS: 193 10:38:36 -45.132328 0.012743 BFGS: 194 10:38:36 -45.132437 0.011143 BFGS: 195 10:38:37 -45.132476 0.010529 BFGS: 196 10:38:37 -45.132492 0.010765 BFGS: 197 10:38:37 -45.132614 0.012526 BFGS: 198 10:38:37 -45.132826 0.016206 BFGS: 199 10:38:37 -45.133365 0.025974 BFGS: 200 10:38:37 -45.134328 0.071521 BFGS: 201 10:38:37 -45.135387 0.082948 BFGS: 202 10:38:38 -45.136122 0.087757 BFGS: 203 10:38:38 -45.136765 0.078973 BFGS: 204 10:38:38 -45.137344 0.070125 BFGS: 205 10:38:38 -45.137871 0.061908 BFGS: 206 10:38:38 -45.138329 0.043275 BFGS: 207 10:38:38 -45.138699 0.066403 BFGS: 208 10:38:38 -45.139010 0.026026 BFGS: 209 10:38:39 -45.139216 0.050539 BFGS: 210 10:38:39 -45.139365 0.015121 BFGS: 211 10:38:39 -45.139429 0.011816 BFGS: 212 10:38:39 -45.139453 0.013821 BFGS: 213 10:38:39 -45.139466 0.008072 BFGS: 214 10:38:39 -45.139494 0.007034 BFGS: 215 10:38:39 -45.139663 0.007025 BFGS: 216 10:38:40 -45.139978 0.011603 BFGS: 217 10:38:40 -45.140460 0.015086 BFGS: 218 10:38:40 -45.141175 0.022537 BFGS: 219 10:38:40 -45.141728 0.134694 BFGS: 220 10:38:40 -45.142141 0.056724 BFGS: 221 10:38:40 -45.142480 0.044291 BFGS: 222 10:38:40 -45.142863 0.059266 BFGS: 223 10:38:41 -45.143149 0.038907 BFGS: 224 10:38:41 -45.143288 0.081229 BFGS: 225 10:38:41 -45.143600 0.009138 BFGS: 226 10:38:41 -45.143699 0.051768 BFGS: 227 10:38:41 -45.143789 0.017165 BFGS: 228 10:38:41 -45.143832 0.012114 BFGS: 229 10:38:41 -45.143876 0.020936 BFGS: 230 10:38:42 -45.143910 0.010163 BFGS: 231 10:38:42 -45.143924 0.016196 BFGS: 232 10:38:42 -45.143937 0.011131 BFGS: 233 10:38:42 -45.143946 0.010078 BFGS: 234 10:38:42 -45.143960 0.009936 BFGS: 235 10:38:42 -45.143975 0.017903 BFGS: 236 10:38:42 -45.144013 0.020517 BFGS: 237 10:38:43 -45.144084 0.043656 BFGS: 238 10:38:43 -45.144012 0.056861 BFGS: 239 10:38:43 -45.144189 0.043421 BFGS: 240 10:38:43 -45.144245 0.044037 BFGS: 241 10:38:43 -45.144444 0.033978 BFGS: 242 10:38:43 -45.144644 0.033467 BFGS: 243 10:38:43 -45.145013 0.045227 BFGS: 244 10:38:44 -45.142257 0.435642 BFGS: 245 10:38:44 -45.145156 0.014633 BFGS: 246 10:38:44 -45.145242 0.007546 BFGS: 247 10:38:44 -45.145108 0.145290 BFGS: 248 10:38:44 -45.145418 0.004273 BFGS: 249 10:38:44 -45.145511 0.015248 BFGS: 250 10:38:45 -45.145136 0.170318 BFGS: 251 10:38:45 -45.145603 0.016420 BFGS: 252 10:38:45 -45.145656 0.020716 BFGS: 253 10:38:45 -45.145593 0.117127 BFGS: 254 10:38:45 -45.145764 0.020467 BFGS: 255 10:38:45 -45.145807 0.023099 BFGS: 256 10:38:45 -45.145847 0.073245 BFGS: 257 10:38:46 -45.145913 0.020508 BFGS: 258 10:38:46 -45.145945 0.015475 BFGS: 259 10:38:46 -45.146003 0.034383 BFGS: 260 10:38:46 -45.146033 0.006057 BFGS: 261 10:38:46 -45.146054 0.005051 BFGS: 262 10:38:46 -45.146062 0.009161 BFGS: 263 10:38:46 -45.146067 0.002410 BFGS: 264 10:38:47 -45.146068 0.002041 BFGS: 265 10:38:47 -45.146068 0.002269 BFGS: 266 10:38:47 -45.146069 0.002802 BFGS: 267 10:38:47 -45.146072 0.004502 BFGS: 268 10:38:47 -45.146077 0.005641 BFGS: 269 10:38:47 -45.146089 0.008523 BFGS: 270 10:38:47 -45.146104 0.008514 BFGS: 271 10:38:48 -45.146106 0.037192 BFGS: 272 10:38:48 -45.146112 0.011315 BFGS: 273 10:38:48 -45.146130 0.012622 BFGS: 274 10:38:48 -45.146137 0.012556 BFGS: 275 10:38:48 -45.146149 0.016916 BFGS: 276 10:38:48 -45.146154 0.004456 BFGS: 277 10:38:48 -45.146160 0.002189 BFGS: 278 10:38:48 -45.146162 0.005103 BFGS: 279 10:38:49 -45.146162 0.002317 BFGS: 280 10:38:49 -45.146163 0.002120 BFGS: 281 10:38:49 -45.146163 0.001959 BFGS: 282 10:38:49 -45.146164 0.002068 BFGS: 283 10:38:49 -45.146167 0.002427 BFGS: 284 10:38:49 -45.146171 0.003348 BFGS: 285 10:38:49 -45.146180 0.006290 BFGS: 286 10:38:50 -45.146198 0.009895 BFGS: 287 10:38:50 -45.146223 0.007782 BFGS: 288 10:38:50 -45.146285 0.010169 BFGS: 289 10:38:50 -45.146297 0.037638 BFGS: 290 10:38:50 -45.146340 0.025322 BFGS: 291 10:38:50 -45.146316 0.085249 BFGS: 292 10:38:50 -45.146423 0.021414 BFGS: 293 10:38:51 -45.146441 0.003377 BFGS: 294 10:38:51 -45.146470 0.021719 BFGS: 295 10:38:51 -45.146514 0.028865 BFGS: 296 10:38:51 -45.146551 0.030309 BFGS: 297 10:38:51 -45.146593 0.040783 BFGS: 298 10:38:51 -45.146633 0.039081 BFGS: 299 10:38:51 -45.146699 0.057909 BFGS: 300 10:38:52 -45.146784 0.061842 BFGS: 301 10:38:52 -45.146927 0.068585 BFGS: 302 10:38:52 -45.147081 0.064223 BFGS: 303 10:38:52 -45.147175 0.082245 BFGS: 304 10:38:52 -45.147254 0.073572 BFGS: 305 10:38:52 -45.147424 0.060507 BFGS: 306 10:38:52 -45.147469 0.033781 BFGS: 307 10:38:52 -45.147518 0.042057 BFGS: 308 10:38:53 -45.147626 0.062507 BFGS: 309 10:38:53 -45.147695 0.018323 BFGS: 310 10:38:53 -45.147760 0.019767 BFGS: 311 10:38:53 -45.147807 0.018123 BFGS: 312 10:38:53 -45.147834 0.010339 BFGS: 313 10:38:53 -45.147822 0.040254 BFGS: 314 10:38:54 -45.147859 0.007632 BFGS: 315 10:38:54 -45.147870 0.007940 BFGS: 316 10:38:54 -45.147866 0.045330 BFGS: 317 10:38:54 -45.147909 0.013587 BFGS: 318 10:38:54 -45.147926 0.011406 BFGS: 319 10:38:54 -45.147732 0.107428 BFGS: 320 10:38:55 -45.147966 0.029318 BFGS: 321 10:38:55 -45.147990 0.020155 BFGS: 322 10:38:55 -45.148034 0.024193 BFGS: 323 10:38:55 -45.148068 0.032440 BFGS: 324 10:38:55 -45.148122 0.016745 BFGS: 325 10:38:55 -45.148262 0.008415 BFGS: 326 10:38:55 -45.148385 0.035122 BFGS: 327 10:38:55 -45.148502 0.035007 BFGS: 328 10:38:56 -45.148597 0.035600 BFGS: 329 10:38:56 -45.148709 0.036343 BFGS: 330 10:38:56 -45.148823 0.032309 BFGS: 331 10:38:56 -45.148948 0.027969 BFGS: 332 10:38:56 -45.149071 0.027310 BFGS: 333 10:38:56 -45.149208 0.020681 BFGS: 334 10:38:56 -45.149343 0.028096 BFGS: 335 10:38:56 -45.149491 0.025989 BFGS: 336 10:38:57 -45.149645 0.028485 BFGS: 337 10:38:57 -45.149811 0.026862 BFGS: 338 10:38:57 -45.149983 0.029019 BFGS: 339 10:38:57 -45.150168 0.026115 BFGS: 340 10:38:57 -45.150357 0.030883 BFGS: 341 10:38:57 -45.150561 0.025325 BFGS: 342 10:38:57 -45.150765 0.034580 BFGS: 343 10:38:58 -45.150987 0.031158 BFGS: 344 10:38:58 -45.151214 0.035655 BFGS: 345 10:38:58 -45.151458 0.033126 BFGS: 346 10:38:58 -45.151706 0.035922 BFGS: 347 10:38:58 -45.151972 0.036620 BFGS: 348 10:38:58 -45.152237 0.039365 BFGS: 349 10:38:58 -45.152528 0.043424 BFGS: 350 10:38:58 -45.152798 0.044755 BFGS: 351 10:38:59 -45.153108 0.048387 BFGS: 352 10:38:59 -45.153385 0.048855 BFGS: 353 10:38:59 -45.153684 0.050694 BFGS: 354 10:38:59 -45.153955 0.049995 BFGS: 355 10:38:59 -45.154239 0.049897 BFGS: 356 10:38:59 -45.154484 0.047193 BFGS: 357 10:39:00 -45.154741 0.045426 BFGS: 358 10:39:00 -45.154934 0.040748 BFGS: 359 10:39:00 -45.155138 0.037289 BFGS: 360 10:39:00 -45.155270 0.031897 BFGS: 361 10:39:00 -45.155388 0.027343 BFGS: 362 10:39:00 -45.155433 0.021805 BFGS: 363 10:39:00 -45.155452 0.032443 BFGS: 364 10:39:00 -45.155464 0.026702 BFGS: 365 10:39:01 -45.155523 0.017903 BFGS: 366 10:39:01 -45.155587 0.010669 BFGS: 367 10:39:01 -45.155605 0.057503 BFGS: 368 10:39:01 -45.155690 0.021842 BFGS: 369 10:39:01 -45.155726 0.021834 BFGS: 370 10:39:01 -45.155746 0.028497 BFGS: 371 10:39:01 -45.155765 0.032931 BFGS: 372 10:39:02 -45.155779 0.020719 BFGS: 373 10:39:02 -45.155799 0.011603 BFGS: 374 10:39:02 -45.155824 0.010818 BFGS: 375 10:39:02 -45.155879 0.015965 BFGS: 376 10:39:02 -45.155959 0.016790 BFGS: 377 10:39:02 -45.155870 0.099924 BFGS: 378 10:39:02 -45.156150 0.063239 BFGS: 379 10:39:02 -45.156281 0.028330 BFGS: 380 10:39:03 -45.155551 0.221121 BFGS: 381 10:39:03 -45.156408 0.024113 BFGS: 382 10:39:03 -45.156476 0.053920 BFGS: 383 10:39:03 -45.156652 0.060470 BFGS: 384 10:39:03 -45.156854 0.073553 BFGS: 385 10:39:03 -45.156936 0.156750 BFGS: 386 10:39:03 -45.157191 0.046127 BFGS: 387 10:39:03 -45.157338 0.034148 BFGS: 388 10:39:04 -45.157268 0.143587 BFGS: 389 10:39:04 -45.157475 0.046124 BFGS: 390 10:39:04 -45.157547 0.045536 BFGS: 391 10:39:04 -45.157787 0.089927 BFGS: 392 10:39:04 -45.158008 0.035759 BFGS: 393 10:39:04 -45.158239 0.034237 BFGS: 394 10:39:04 -45.158431 0.030296 BFGS: 395 10:39:04 -45.158606 0.022090 BFGS: 396 10:39:05 -45.158767 0.027213 BFGS: 397 10:39:05 -45.158928 0.065775 BFGS: 398 10:39:05 -45.158951 0.107460 BFGS: 399 10:39:05 -45.159355 0.047462 BFGS: 400 10:39:05 -45.159647 0.042477 BFGS: 401 10:39:05 -45.159787 0.071096 BFGS: 402 10:39:05 -45.159853 0.021127 BFGS: 403 10:39:05 -45.159936 0.046585 BFGS: 404 10:39:06 -45.160054 0.082768 BFGS: 405 10:39:06 -45.160199 0.039606 BFGS: 406 10:39:06 -45.160347 0.053402 BFGS: 407 10:39:06 -45.160482 0.013317 BFGS: 408 10:39:06 -45.160490 0.079768 BFGS: 409 10:39:06 -45.160580 0.002188 BFGS: 410 10:39:06 -45.160607 0.005137 BFGS: 411 10:39:06 -45.160619 0.027400 BFGS: 412 10:39:06 -45.160627 0.002943 BFGS: 413 10:39:07 -45.160629 0.003063 BFGS: 414 10:39:07 -45.160630 0.003245 BFGS: 415 10:39:07 -45.160630 0.002934 BFGS: 416 10:39:07 -45.160631 0.002435 BFGS: 417 10:39:07 -45.160634 0.004681 BFGS: 418 10:39:07 -45.160641 0.008408 BFGS: 419 10:39:07 -45.160659 0.005332 BFGS: 420 10:39:07 -45.160685 0.025359 BFGS: 421 10:39:07 -45.160690 0.044826 BFGS: 422 10:39:08 -45.160723 0.013104 BFGS: 423 10:39:08 -45.160695 0.036855 BFGS: 424 10:39:08 -45.160743 0.015014 BFGS: 425 10:39:08 -45.160753 0.014120 BFGS: 426 10:39:08 -45.160751 0.039127 BFGS: 427 10:39:08 -45.160774 0.014185 BFGS: 428 10:39:08 -45.160781 0.007528 BFGS: 429 10:39:08 -45.160782 0.017654 BFGS: 430 10:39:08 -45.160789 0.006647 BFGS: 431 10:39:09 -45.160791 0.005915 BFGS: 432 10:39:09 -45.160794 0.003975 BFGS: 433 10:39:09 -45.160795 0.007531 BFGS: 434 10:39:09 -45.160797 0.010786 BFGS: 435 10:39:09 -45.160799 0.013992 BFGS: 436 10:39:09 -45.160806 0.017178 BFGS: 437 10:39:09 -45.160822 0.019069 BFGS: 438 10:39:09 -45.160858 0.023069 BFGS: 439 10:39:09 -45.160904 0.024774 BFGS: 440 10:39:10 -45.160965 0.029889 BFGS: 441 10:39:10 -45.161020 0.031633 BFGS: 442 10:39:10 -45.161095 0.032206 BFGS: 443 10:39:10 -45.161168 0.033705 BFGS: 444 10:39:10 -45.161246 0.034667 BFGS: 445 10:39:10 -45.161306 0.033232 BFGS: 446 10:39:10 -45.161376 0.039337 BFGS: 447 10:39:10 -45.161435 0.024353 BFGS: 448 10:39:10 -45.161508 0.021696 BFGS: 449 10:39:11 -45.161543 0.047426 BFGS: 450 10:39:11 -45.161453 0.069141 BFGS: 451 10:39:11 -45.161582 0.009958 BFGS: 452 10:39:11 -45.161584 0.003262 BFGS: 453 10:39:11 -45.161585 0.001297 BFGS: 454 10:39:11 -45.161585 0.002669 BFGS: 455 10:39:11 -45.161585 0.003729 BFGS: 456 10:39:11 -45.161585 0.004776 BFGS: 457 10:39:11 -45.161586 0.005835 BFGS: 458 10:39:12 -45.161589 0.005226 BFGS: 459 10:39:12 -45.161591 0.002122 BFGS: 460 10:39:12 -45.161592 0.005426 BFGS: 461 10:39:12 -45.161593 0.003562 BFGS: 462 10:39:12 -45.161593 0.001747 BFGS: 463 10:39:12 -45.161593 0.001332 BFGS: 464 10:39:12 -45.161593 0.000211 BFGS: 465 10:39:12 -45.161593 0.000122 BFGS: 466 10:39:12 -45.161593 0.000026 BFGS: 467 10:39:12 -45.161593 0.000026 BFGS: 468 10:39:13 -45.161593 0.000005 BFGS: 469 10:39:13 -45.161593 0.000000 BFGS: 470 10:39:13 -45.161593 0.000000 BFGS: 471 10:39:13 -45.161593 0.000000 BFGS: 472 10:39:13 -45.161593 0.000000 Minimization converged after 472 steps. Maximum force component: 2.4519250552955395e-09 eV/Angstrom Maximum stress component: 7.342102481394342e-12 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 = [[7.27696883e-01 0.00000000e+00 5.89212470e-01] [2.72303117e-01 1.00000000e+00 4.10787530e-01] [2.27696883e-01 5.00000000e-01 5.89212470e-01] [7.72303117e-01 5.00000000e-01 4.10787530e-01] [7.72303118e-01 4.14887310e-18 4.10787532e-01] [2.27696882e-01 1.00000000e+00 5.89212468e-01] [2.72303118e-01 5.00000000e-01 4.10787532e-01] [7.27696882e-01 5.00000000e-01 5.89212468e-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([[13.607407048014377, -9.867981345612306e-16, 3.3634113304354916], [4.047993044006453e-16, 9.083766681610403, 1.4840629117961027e-15], [-2.3410636178827122, 1.2566486338268481e-15, 4.796793990316567]]) forces = [[ 2.13188772e-09 -6.20113004e-25 -1.77535918e-09] [-2.13188772e-09 6.20113004e-25 1.77535918e-09] [ 2.13188772e-09 -6.20113004e-25 -1.77535918e-09] [-2.13188772e-09 6.20113004e-25 1.77535918e-09] [-2.45192506e-09 5.71474719e-25 1.34091423e-09] [ 2.45192506e-09 -5.71474719e-25 -1.34091423e-09] [-2.45192506e-09 5.71474719e-25 1.34091423e-09] [ 2.45192506e-09 -5.71474719e-25 -1.34091423e-09] [-8.50471251e-10 -1.35719327e-10 6.10010369e-10] [ 8.50471251e-10 -1.35719327e-10 -6.10010369e-10] [-8.50471251e-10 -1.35719327e-10 6.10010369e-10] [ 8.50471251e-10 -1.35719327e-10 -6.10010369e-10] [ 8.50471251e-10 1.35719327e-10 -6.10010369e-10] [-8.50471251e-10 1.35719327e-10 6.10010369e-10] [ 8.50471251e-10 1.35719327e-10 -6.10010369e-10] [-8.50471251e-10 1.35719327e-10 6.10010369e-10]] stress = [ 3.76102416e-12 -6.80236298e-13 1.32884650e-12 2.72590678e-28 -7.34210248e-12 1.24625160e-27] energy per atom = -2.7139570188649635 =============================================== 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.