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 15:20:42 -29.093343 3.728975 BFGS: 1 15:20:42 -28.245343 7.160609 BFGS: 2 15:20:42 -30.093529 1.494760 BFGS: 3 15:20:42 -30.462810 1.479855 BFGS: 4 15:20:42 -31.143407 1.699988 BFGS: 5 15:20:42 -31.922760 1.875295 BFGS: 6 15:20:42 -32.753894 1.933693 BFGS: 7 15:20:42 -33.530980 1.969895 BFGS: 8 15:20:42 -34.238989 1.978205 BFGS: 9 15:20:42 -34.859600 1.962185 BFGS: 10 15:20:42 -35.397176 1.932326 BFGS: 11 15:20:43 -35.876400 1.939942 BFGS: 12 15:20:43 -36.274425 1.877268 BFGS: 13 15:20:43 -36.593849 1.823518 BFGS: 14 15:20:43 -36.854410 1.776356 BFGS: 15 15:20:43 -37.072175 1.734117 BFGS: 16 15:20:43 -37.259891 1.695361 BFGS: 17 15:20:43 -37.426719 1.659117 BFGS: 18 15:20:43 -37.579269 1.624657 BFGS: 19 15:20:43 -37.722125 1.591500 BFGS: 20 15:20:43 -37.858438 1.559311 BFGS: 21 15:20:43 -37.990330 1.527871 BFGS: 22 15:20:43 -38.119221 1.497036 BFGS: 23 15:20:43 -38.246043 1.466715 BFGS: 24 15:20:43 -38.371404 1.436848 BFGS: 25 15:20:43 -38.495689 1.407400 BFGS: 26 15:20:43 -38.619131 1.378348 BFGS: 27 15:20:43 -38.741864 1.349680 BFGS: 28 15:20:44 -38.863949 1.321392 BFGS: 29 15:20:44 -38.985402 1.293481 BFGS: 30 15:20:44 -39.106204 1.265949 BFGS: 31 15:20:44 -39.226316 1.238798 BFGS: 32 15:20:44 -39.345685 1.212032 BFGS: 33 15:20:44 -39.464248 1.185654 BFGS: 34 15:20:44 -39.581938 1.159670 BFGS: 35 15:20:44 -39.698686 1.134082 BFGS: 36 15:20:44 -39.814423 1.108893 BFGS: 37 15:20:44 -39.929081 1.084107 BFGS: 38 15:20:44 -40.042596 1.059726 BFGS: 39 15:20:44 -40.154904 1.035752 BFGS: 40 15:20:44 -40.265949 1.012185 BFGS: 41 15:20:44 -40.375677 0.989027 BFGS: 42 15:20:44 -40.484039 0.966278 BFGS: 43 15:20:44 -40.590990 0.943937 BFGS: 44 15:20:44 -40.696491 0.922003 BFGS: 45 15:20:44 -40.800505 0.900474 BFGS: 46 15:20:44 -40.903002 0.879349 BFGS: 47 15:20:44 -41.003955 0.861064 BFGS: 48 15:20:44 -41.103341 0.844899 BFGS: 49 15:20:44 -41.201141 0.828914 BFGS: 50 15:20:44 -41.297339 0.813111 BFGS: 51 15:20:45 -41.391924 0.797493 BFGS: 52 15:20:45 -41.484886 0.782062 BFGS: 53 15:20:45 -41.576220 0.766821 BFGS: 54 15:20:45 -41.665923 0.751772 BFGS: 55 15:20:45 -41.753994 0.736916 BFGS: 56 15:20:45 -41.840435 0.722255 BFGS: 57 15:20:45 -41.925251 0.707790 BFGS: 58 15:20:45 -42.008446 0.693522 BFGS: 59 15:20:45 -42.090029 0.679452 BFGS: 60 15:20:45 -42.170009 0.665580 BFGS: 61 15:20:45 -42.248398 0.651907 BFGS: 62 15:20:45 -42.325207 0.638433 BFGS: 63 15:20:45 -42.400451 0.625158 BFGS: 64 15:20:45 -42.474144 0.612082 BFGS: 65 15:20:45 -42.546301 0.599205 BFGS: 66 15:20:45 -42.616939 0.586525 BFGS: 67 15:20:45 -42.686075 0.574043 BFGS: 68 15:20:45 -42.753728 0.561757 BFGS: 69 15:20:45 -42.819916 0.549667 BFGS: 70 15:20:45 -42.884658 0.537772 BFGS: 71 15:20:45 -42.947974 0.526070 BFGS: 72 15:20:45 -43.009883 0.514561 BFGS: 73 15:20:45 -43.070407 0.503242 BFGS: 74 15:20:45 -43.129565 0.492113 BFGS: 75 15:20:45 -43.187379 0.481172 BFGS: 76 15:20:46 -43.243869 0.470418 BFGS: 77 15:20:46 -43.299056 0.459848 BFGS: 78 15:20:46 -43.352962 0.449461 BFGS: 79 15:20:46 -43.405608 0.439255 BFGS: 80 15:20:46 -43.457015 0.429229 BFGS: 81 15:20:46 -43.507204 0.419381 BFGS: 82 15:20:46 -43.556197 0.409708 BFGS: 83 15:20:46 -43.604014 0.400209 BFGS: 84 15:20:46 -43.650677 0.390882 BFGS: 85 15:20:46 -43.696206 0.381724 BFGS: 86 15:20:46 -43.740622 0.372734 BFGS: 87 15:20:46 -43.783946 0.363910 BFGS: 88 15:20:46 -43.826198 0.355249 BFGS: 89 15:20:46 -43.867399 0.346750 BFGS: 90 15:20:46 -43.907568 0.338411 BFGS: 91 15:20:46 -43.946726 0.330228 BFGS: 92 15:20:46 -43.984892 0.322201 BFGS: 93 15:20:46 -44.022085 0.314327 BFGS: 94 15:20:46 -44.058325 0.306603 BFGS: 95 15:20:46 -44.093631 0.299029 BFGS: 96 15:20:46 -44.128022 0.291601 BFGS: 97 15:20:47 -44.161515 0.284318 BFGS: 98 15:20:47 -44.194130 0.277177 BFGS: 99 15:20:47 -44.225884 0.270176 BFGS: 100 15:20:47 -44.256794 0.263314 BFGS: 101 15:20:47 -44.286880 0.256588 BFGS: 102 15:20:47 -44.316157 0.249996 BFGS: 103 15:20:47 -44.344642 0.243536 BFGS: 104 15:20:47 -44.372353 0.237206 BFGS: 105 15:20:47 -44.399306 0.231004 BFGS: 106 15:20:47 -44.425516 0.224927 BFGS: 107 15:20:47 -44.451000 0.218975 BFGS: 108 15:20:47 -44.475774 0.213145 BFGS: 109 15:20:47 -44.499852 0.207434 BFGS: 110 15:20:47 -44.523251 0.201842 BFGS: 111 15:20:47 -44.545984 0.196366 BFGS: 112 15:20:47 -44.568066 0.191004 BFGS: 113 15:20:47 -44.589513 0.185754 BFGS: 114 15:20:47 -44.610337 0.180614 BFGS: 115 15:20:47 -44.630552 0.175583 BFGS: 116 15:20:47 -44.650173 0.170659 BFGS: 117 15:20:47 -44.669213 0.165840 BFGS: 118 15:20:47 -44.687684 0.161124 BFGS: 119 15:20:47 -44.705599 0.156509 BFGS: 120 15:20:47 -44.722972 0.151994 BFGS: 121 15:20:47 -44.739814 0.147577 BFGS: 122 15:20:47 -44.756137 0.143255 BFGS: 123 15:20:47 -44.771955 0.139029 BFGS: 124 15:20:47 -44.787277 0.134895 BFGS: 125 15:20:47 -44.802116 0.130853 BFGS: 126 15:20:47 -44.816483 0.126900 BFGS: 127 15:20:47 -44.830388 0.123035 BFGS: 128 15:20:47 -44.843843 0.119257 BFGS: 129 15:20:47 -44.856859 0.115563 BFGS: 130 15:20:47 -44.869445 0.111954 BFGS: 131 15:20:47 -44.881612 0.108426 BFGS: 132 15:20:47 -44.893369 0.104978 BFGS: 133 15:20:47 -44.904727 0.101609 BFGS: 134 15:20:47 -44.915695 0.098319 BFGS: 135 15:20:47 -44.926282 0.095104 BFGS: 136 15:20:47 -44.936498 0.091964 BFGS: 137 15:20:47 -44.946352 0.088898 BFGS: 138 15:20:47 -44.955852 0.085903 BFGS: 139 15:20:47 -44.965006 0.082980 BFGS: 140 15:20:47 -44.973825 0.080126 BFGS: 141 15:20:47 -44.982315 0.077340 BFGS: 142 15:20:47 -44.990484 0.074622 BFGS: 143 15:20:47 -44.998342 0.071969 BFGS: 144 15:20:47 -45.005895 0.069381 BFGS: 145 15:20:47 -45.013150 0.066856 BFGS: 146 15:20:47 -45.020117 0.064394 BFGS: 147 15:20:47 -45.026801 0.061993 BFGS: 148 15:20:47 -45.033210 0.059652 BFGS: 149 15:20:47 -45.039351 0.057370 BFGS: 150 15:20:47 -45.045231 0.055146 BFGS: 151 15:20:47 -45.050856 0.052979 BFGS: 152 15:20:47 -45.056233 0.050869 BFGS: 153 15:20:47 -45.061369 0.048813 BFGS: 154 15:20:47 -45.066269 0.046812 BFGS: 155 15:20:47 -45.070939 0.044864 BFGS: 156 15:20:47 -45.075387 0.042968 BFGS: 157 15:20:47 -45.079617 0.041125 BFGS: 158 15:20:47 -45.083635 0.039332 BFGS: 159 15:20:47 -45.087448 0.037589 BFGS: 160 15:20:47 -45.091059 0.035896 BFGS: 161 15:20:47 -45.094476 0.034251 BFGS: 162 15:20:48 -45.097702 0.032655 BFGS: 163 15:20:48 -45.100744 0.031107 BFGS: 164 15:20:48 -45.103606 0.029606 BFGS: 165 15:20:48 -45.106293 0.028152 BFGS: 166 15:20:48 -45.108810 0.026745 BFGS: 167 15:20:48 -45.111162 0.025384 BFGS: 168 15:20:48 -45.113353 0.024070 BFGS: 169 15:20:48 -45.115388 0.022802 BFGS: 170 15:20:48 -45.117271 0.021581 BFGS: 171 15:20:48 -45.119007 0.020407 BFGS: 172 15:20:48 -45.120599 0.019281 BFGS: 173 15:20:48 -45.122052 0.018228 BFGS: 174 15:20:48 -45.123370 0.017454 BFGS: 175 15:20:48 -45.124557 0.016703 BFGS: 176 15:20:48 -45.125617 0.015975 BFGS: 177 15:20:48 -45.126554 0.015268 BFGS: 178 15:20:48 -45.127370 0.014580 BFGS: 179 15:20:48 -45.128072 0.013910 BFGS: 180 15:20:48 -45.128660 0.013665 BFGS: 181 15:20:48 -45.129141 0.013632 BFGS: 182 15:20:48 -45.129517 0.013633 BFGS: 183 15:20:48 -45.129793 0.013668 BFGS: 184 15:20:48 -45.129974 0.013743 BFGS: 185 15:20:48 -45.130068 0.013871 BFGS: 186 15:20:48 -45.130097 0.013976 BFGS: 187 15:20:48 -45.130150 0.014082 BFGS: 188 15:20:48 -45.130297 0.014309 BFGS: 189 15:20:48 -45.130615 0.014990 BFGS: 190 15:20:48 -45.131212 0.017264 BFGS: 191 15:20:48 -45.131849 0.019978 BFGS: 192 15:20:48 -45.132140 0.015288 BFGS: 193 15:20:48 -45.132328 0.012743 BFGS: 194 15:20:48 -45.132437 0.011143 BFGS: 195 15:20:48 -45.132476 0.010529 BFGS: 196 15:20:48 -45.132492 0.010765 BFGS: 197 15:20:48 -45.132614 0.012526 BFGS: 198 15:20:48 -45.132826 0.016205 BFGS: 199 15:20:48 -45.133365 0.025975 BFGS: 200 15:20:48 -45.134328 0.071519 BFGS: 201 15:20:48 -45.135387 0.082944 BFGS: 202 15:20:48 -45.136122 0.087754 BFGS: 203 15:20:48 -45.136765 0.078970 BFGS: 204 15:20:48 -45.137344 0.070124 BFGS: 205 15:20:48 -45.137871 0.061906 BFGS: 206 15:20:48 -45.138329 0.043275 BFGS: 207 15:20:48 -45.138699 0.066401 BFGS: 208 15:20:48 -45.139010 0.026021 BFGS: 209 15:20:48 -45.139216 0.050539 BFGS: 210 15:20:48 -45.139365 0.015125 BFGS: 211 15:20:48 -45.139429 0.011814 BFGS: 212 15:20:48 -45.139453 0.013820 BFGS: 213 15:20:48 -45.139466 0.008069 BFGS: 214 15:20:48 -45.139494 0.007032 BFGS: 215 15:20:48 -45.139663 0.007015 BFGS: 216 15:20:48 -45.139978 0.011658 BFGS: 217 15:20:48 -45.140460 0.015167 BFGS: 218 15:20:48 -45.141176 0.022429 BFGS: 219 15:20:48 -45.141728 0.134733 BFGS: 220 15:20:48 -45.142142 0.056620 BFGS: 221 15:20:48 -45.142480 0.044178 BFGS: 222 15:20:48 -45.142863 0.059350 BFGS: 223 15:20:48 -45.143149 0.039004 BFGS: 224 15:20:48 -45.143289 0.080918 BFGS: 225 15:20:48 -45.143601 0.009212 BFGS: 226 15:20:48 -45.143699 0.052188 BFGS: 227 15:20:48 -45.143789 0.017039 BFGS: 228 15:20:48 -45.143832 0.011878 BFGS: 229 15:20:48 -45.143876 0.021460 BFGS: 230 15:20:48 -45.143909 0.010081 BFGS: 231 15:20:48 -45.143924 0.015043 BFGS: 232 15:20:48 -45.143937 0.011538 BFGS: 233 15:20:48 -45.143946 0.009723 BFGS: 234 15:20:48 -45.143960 0.009950 BFGS: 235 15:20:48 -45.143975 0.018319 BFGS: 236 15:20:48 -45.144011 0.019705 BFGS: 237 15:20:48 -45.144082 0.044904 BFGS: 238 15:20:48 -45.144023 0.054610 BFGS: 239 15:20:48 -45.144190 0.042186 BFGS: 240 15:20:48 -45.144249 0.043176 BFGS: 241 15:20:48 -45.144453 0.035604 BFGS: 242 15:20:48 -45.144670 0.038443 BFGS: 243 15:20:48 -45.145039 0.045845 BFGS: 244 15:20:48 -45.142952 0.388147 BFGS: 245 15:20:48 -45.145197 0.012221 BFGS: 246 15:20:48 -45.145283 0.008892 BFGS: 247 15:20:48 -45.145212 0.131509 BFGS: 248 15:20:48 -45.145460 0.009322 BFGS: 249 15:20:48 -45.145541 0.019255 BFGS: 250 15:20:48 -45.145394 0.134052 BFGS: 251 15:20:48 -45.145648 0.020572 BFGS: 252 15:20:48 -45.145699 0.023718 BFGS: 253 15:20:48 -45.145723 0.093074 BFGS: 254 15:20:48 -45.145828 0.020365 BFGS: 255 15:20:48 -45.145870 0.019056 BFGS: 256 15:20:48 -45.145931 0.056139 BFGS: 257 15:20:48 -45.145982 0.008764 BFGS: 258 15:20:49 -45.146010 0.005903 BFGS: 259 15:20:49 -45.146025 0.035836 BFGS: 260 15:20:49 -45.146048 0.002157 BFGS: 261 15:20:49 -45.146056 0.002065 BFGS: 262 15:20:49 -45.146061 0.011337 BFGS: 263 15:20:49 -45.146065 0.001799 BFGS: 264 15:20:49 -45.146066 0.002176 BFGS: 265 15:20:49 -45.146067 0.002285 BFGS: 266 15:20:49 -45.146068 0.002607 BFGS: 267 15:20:49 -45.146070 0.003934 BFGS: 268 15:20:49 -45.146073 0.005498 BFGS: 269 15:20:49 -45.146082 0.007460 BFGS: 270 15:20:49 -45.146094 0.011336 BFGS: 271 15:20:49 -45.146106 0.021528 BFGS: 272 15:20:49 -45.146037 0.056873 BFGS: 273 15:20:49 -45.146126 0.015385 BFGS: 274 15:20:49 -45.146136 0.013391 BFGS: 275 15:20:49 -45.146143 0.021198 BFGS: 276 15:20:49 -45.146150 0.002893 BFGS: 277 15:20:49 -45.146153 0.001950 BFGS: 278 15:20:49 -45.146160 0.006062 BFGS: 279 15:20:49 -45.146161 0.002077 BFGS: 280 15:20:49 -45.146161 0.002162 BFGS: 281 15:20:49 -45.146162 0.002414 BFGS: 282 15:20:49 -45.146163 0.002551 BFGS: 283 15:20:49 -45.146165 0.003033 BFGS: 284 15:20:49 -45.146167 0.004039 BFGS: 285 15:20:49 -45.146172 0.007724 BFGS: 286 15:20:49 -45.146182 0.004607 BFGS: 287 15:20:49 -45.146205 0.021737 BFGS: 288 15:20:49 -45.146108 0.071348 BFGS: 289 15:20:49 -45.146242 0.027627 BFGS: 290 15:20:49 -45.146273 0.029098 BFGS: 291 15:20:49 -45.146401 0.016571 BFGS: 292 15:20:49 -45.146498 0.010158 BFGS: 293 15:20:49 -45.146599 0.016261 BFGS: 294 15:20:49 -45.146714 0.010926 BFGS: 295 15:20:49 -45.146822 0.006511 BFGS: 296 15:20:49 -45.146916 0.005219 BFGS: 297 15:20:49 -45.146999 0.011259 BFGS: 298 15:20:49 -45.147070 0.016418 BFGS: 299 15:20:49 -45.147131 0.023036 BFGS: 300 15:20:49 -45.147181 0.026392 BFGS: 301 15:20:49 -45.147223 0.034250 BFGS: 302 15:20:49 -45.147262 0.038484 BFGS: 303 15:20:49 -45.147308 0.041676 BFGS: 304 15:20:49 -45.147385 0.036914 BFGS: 305 15:20:49 -45.147474 0.033155 BFGS: 306 15:20:49 -45.147490 0.048297 BFGS: 307 15:20:49 -45.147555 0.017892 BFGS: 308 15:20:49 -45.147604 0.008467 BFGS: 309 15:20:49 -45.147628 0.029680 BFGS: 310 15:20:49 -45.147648 0.014882 BFGS: 311 15:20:49 -45.147680 0.014317 BFGS: 312 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0.022472 BFGS: 338 15:20:49 -45.150457 0.020080 BFGS: 339 15:20:49 -45.150701 0.025170 BFGS: 340 15:20:49 -45.150963 0.017465 BFGS: 341 15:20:49 -45.151213 0.028183 BFGS: 342 15:20:49 -45.151486 0.029646 BFGS: 343 15:20:49 -45.151770 0.032099 BFGS: 344 15:20:49 -45.152065 0.034797 BFGS: 345 15:20:49 -45.152371 0.039974 BFGS: 346 15:20:49 -45.152688 0.045279 BFGS: 347 15:20:49 -45.153014 0.050528 BFGS: 348 15:20:49 -45.153349 0.055543 BFGS: 349 15:20:49 -45.153691 0.060052 BFGS: 350 15:20:49 -45.154036 0.063797 BFGS: 351 15:20:49 -45.154368 0.066337 BFGS: 352 15:20:49 -45.154688 0.067649 BFGS: 353 15:20:49 -45.154987 0.067196 BFGS: 354 15:20:49 -45.155282 0.066319 BFGS: 355 15:20:49 -45.155496 0.061377 BFGS: 356 15:20:49 -45.155755 0.059141 BFGS: 357 15:20:49 -45.155940 0.053655 BFGS: 358 15:20:49 -45.156112 0.048144 BFGS: 359 15:20:49 -45.156239 0.041427 BFGS: 360 15:20:49 -45.156334 0.035348 BFGS: 361 15:20:49 -45.156378 0.027573 BFGS: 362 15:20:49 -45.156401 0.038406 BFGS: 363 15:20:49 -45.156436 0.032200 BFGS: 364 15:20:49 -45.156521 0.026836 BFGS: 365 15:20:50 -45.156608 0.017749 BFGS: 366 15:20:50 -45.156411 0.117543 BFGS: 367 15:20:50 -45.156643 0.019997 BFGS: 368 15:20:50 -45.156657 0.018138 BFGS: 369 15:20:50 -45.156665 0.033206 BFGS: 370 15:20:50 -45.156686 0.021392 BFGS: 371 15:20:50 -45.156697 0.021277 BFGS: 372 15:20:50 -45.156757 0.040356 BFGS: 373 15:20:50 -45.156828 0.018621 BFGS: 374 15:20:50 -45.156919 0.027647 BFGS: 375 15:20:50 -45.149553 0.675137 BFGS: 376 15:20:50 -45.157114 0.026913 BFGS: 377 15:20:50 -45.157203 0.049209 BFGS: 378 15:20:50 -45.157552 0.094846 BFGS: 379 15:20:50 -45.157821 0.092776 BFGS: 380 15:20:50 -45.157921 0.023184 BFGS: 381 15:20:50 -45.158019 0.041155 BFGS: 382 15:20:50 -45.158215 0.097817 BFGS: 383 15:20:50 -45.158430 0.045646 BFGS: 384 15:20:50 -45.158733 0.042438 BFGS: 385 15:20:50 -45.159054 0.031152 BFGS: 386 15:20:50 -45.159331 0.029743 BFGS: 387 15:20:50 -45.159590 0.027212 BFGS: 388 15:20:50 -45.159695 0.084528 BFGS: 389 15:20:50 -45.159953 0.091439 BFGS: 390 15:20:50 -45.160055 0.049978 BFGS: 391 15:20:50 -45.160172 0.066986 BFGS: 392 15:20:50 -45.160317 0.063343 BFGS: 393 15:20:50 -45.160437 0.028364 BFGS: 394 15:20:50 -45.160484 0.096960 BFGS: 395 15:20:50 -45.160630 0.005395 BFGS: 396 15:20:50 -45.160694 0.011351 BFGS: 397 15:20:50 -45.160728 0.049708 BFGS: 398 15:20:50 -45.160753 0.009120 BFGS: 399 15:20:50 -45.160764 0.008990 BFGS: 400 15:20:50 -45.160778 0.020139 BFGS: 401 15:20:50 -45.160784 0.006598 BFGS: 402 15:20:50 -45.160787 0.007002 BFGS: 403 15:20:50 -45.160791 0.007087 BFGS: 404 15:20:50 -45.160795 0.007386 BFGS: 405 15:20:50 -45.160804 0.007962 BFGS: 406 15:20:50 -45.160820 0.010667 BFGS: 407 15:20:50 -45.160837 0.010345 BFGS: 408 15:20:50 -45.160851 0.012720 BFGS: 409 15:20:50 -45.160862 0.008635 BFGS: 410 15:20:50 -45.160867 0.018171 BFGS: 411 15:20:50 -45.160873 0.007415 BFGS: 412 15:20:50 -45.160872 0.010246 BFGS: 413 15:20:50 -45.160876 0.002943 BFGS: 414 15:20:50 -45.160876 0.002096 BFGS: 415 15:20:50 -45.160877 0.002199 BFGS: 416 15:20:50 -45.160877 0.002180 BFGS: 417 15:20:50 -45.160878 0.002060 BFGS: 418 15:20:50 -45.160881 0.001897 BFGS: 419 15:20:50 -45.160887 0.002119 BFGS: 420 15:20:50 -45.160903 0.004795 BFGS: 421 15:20:50 -45.160939 0.012376 BFGS: 422 15:20:50 -45.161003 0.011658 BFGS: 423 15:20:50 -45.161066 0.040506 BFGS: 424 15:20:50 -45.161141 0.043868 BFGS: 425 15:20:50 -45.161241 0.038796 BFGS: 426 15:20:50 -45.161346 0.033569 BFGS: 427 15:20:50 -45.161407 0.022042 BFGS: 428 15:20:50 -45.161423 0.035313 BFGS: 429 15:20:50 -45.161435 0.023123 BFGS: 430 15:20:50 -45.161486 0.021561 BFGS: 431 15:20:50 -45.161514 0.020786 BFGS: 432 15:20:50 -45.161547 0.018013 BFGS: 433 15:20:50 -45.161566 0.005525 BFGS: 434 15:20:50 -45.161558 0.035319 BFGS: 435 15:20:50 -45.161575 0.026084 BFGS: 436 15:20:50 -45.161583 0.006586 BFGS: 437 15:20:50 -45.161588 0.006551 BFGS: 438 15:20:50 -45.161590 0.006683 BFGS: 439 15:20:50 -45.161592 0.002959 BFGS: 440 15:20:50 -45.161592 0.001742 BFGS: 441 15:20:50 -45.161592 0.002329 BFGS: 442 15:20:50 -45.161592 0.001636 BFGS: 443 15:20:50 -45.161592 0.002178 BFGS: 444 15:20:50 -45.161593 0.001499 BFGS: 445 15:20:50 -45.161593 0.001373 BFGS: 446 15:20:50 -45.161593 0.000313 BFGS: 447 15:20:50 -45.161593 0.000029 BFGS: 448 15:20:50 -45.161593 0.000005 BFGS: 449 15:20:50 -45.161593 0.000001 BFGS: 450 15:20:50 -45.161593 0.000001 BFGS: 451 15:20:50 -45.161593 0.000000 BFGS: 452 15:20:50 -45.161593 0.000000 BFGS: 453 15:20:50 -45.161593 0.000000 Minimization converged after 453 steps. Maximum force component: 4.690434259300721e-09 eV/Angstrom Maximum stress component: 2.3524393256579603e-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 = [[7.27696883e-01 0.00000000e+00 5.89212469e-01] [2.72303117e-01 1.00000000e+00 4.10787531e-01] [2.27696883e-01 5.00000000e-01 5.89212469e-01] [7.72303117e-01 5.00000000e-01 4.10787531e-01] [7.72303117e-01 4.14887310e-18 4.10787531e-01] [2.27696883e-01 1.00000000e+00 5.89212469e-01] [2.72303117e-01 5.00000000e-01 4.10787531e-01] [7.27696883e-01 5.00000000e-01 5.89212469e-01] [9.77696883e-01 7.50000000e-01 8.92124688e-02] [2.23031174e-02 7.50000000e-01 9.10787531e-01] [4.77696883e-01 2.50000000e-01 8.92124688e-02] [5.22303117e-01 2.50000000e-01 9.10787531e-01] [2.23031174e-02 2.50000000e-01 9.10787531e-01] [9.77696883e-01 2.50000000e-01 8.92124688e-02] [5.22303117e-01 7.50000000e-01 9.10787531e-01] [4.77696883e-01 7.50000000e-01 8.92124688e-02]] cellpar = Cell([[13.607473916647553, -9.727301482251124e-16, 3.3631408802102802], [4.1138832231151956e-16, 9.083766678733733, 1.3228124259380783e-15], [-2.340968275611156, 1.1752606957443326e-15, 4.796840517090881]]) forces = [[-4.69043426e-09 1.12574551e-24 3.05636727e-09] [ 4.69043426e-09 -1.12574552e-24 -3.05636727e-09] [-4.69043426e-09 1.12574551e-24 3.05636727e-09] [ 4.69043426e-09 -1.12574551e-24 -3.05636727e-09] [ 4.67671079e-09 -1.11777649e-24 -3.02249066e-09] [-4.67671079e-09 1.11777649e-24 3.02249066e-09] [ 4.67671079e-09 -1.11777649e-24 -3.02249066e-09] [-4.67671079e-09 1.11777648e-24 3.02249066e-09] [ 7.24058518e-10 1.05636685e-10 -3.65566737e-10] [-7.24058518e-10 1.05636685e-10 3.65566737e-10] [ 7.24058518e-10 1.05636685e-10 -3.65566737e-10] [-7.24058518e-10 1.05636685e-10 3.65566737e-10] [-7.24058518e-10 -1.05636685e-10 3.65566737e-10] [ 7.24058518e-10 -1.05636685e-10 -3.65566737e-10] [-7.24058518e-10 -1.05636685e-10 3.65566737e-10] [ 7.24058518e-10 -1.05636685e-10 -3.65566737e-10]] stress = [-2.35243933e-11 1.73010345e-12 -1.13271817e-11 3.83069127e-27 1.88219713e-11 -7.58060559e-27] energy per atom = -2.7139570188649893 =============================================== 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.