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 16:12:36 -29.093343 3.7290 BFGS: 1 16:12:36 -28.245343 7.1606 BFGS: 2 16:12:36 -30.093529 1.4948 BFGS: 3 16:12:36 -30.462810 1.4799 BFGS: 4 16:12:36 -31.143407 1.7000 BFGS: 5 16:12:36 -31.922760 1.8753 BFGS: 6 16:12:36 -32.753894 1.9337 BFGS: 7 16:12:36 -33.530980 1.9699 BFGS: 8 16:12:36 -34.238989 1.9782 BFGS: 9 16:12:36 -34.859600 1.9622 BFGS: 10 16:12:36 -35.397176 1.9323 BFGS: 11 16:12:36 -35.876400 1.9399 BFGS: 12 16:12:36 -36.274425 1.8773 BFGS: 13 16:12:36 -36.593849 1.8235 BFGS: 14 16:12:36 -36.854410 1.7764 BFGS: 15 16:12:36 -37.072175 1.7341 BFGS: 16 16:12:36 -37.259891 1.6954 BFGS: 17 16:12:36 -37.426719 1.6591 BFGS: 18 16:12:36 -37.579269 1.6247 BFGS: 19 16:12:37 -37.722125 1.5915 BFGS: 20 16:12:37 -37.858438 1.5593 BFGS: 21 16:12:37 -37.990330 1.5279 BFGS: 22 16:12:37 -38.119221 1.4970 BFGS: 23 16:12:37 -38.246043 1.4667 BFGS: 24 16:12:37 -38.371404 1.4368 BFGS: 25 16:12:37 -38.495689 1.4074 BFGS: 26 16:12:37 -38.619131 1.3783 BFGS: 27 16:12:37 -38.741864 1.3497 BFGS: 28 16:12:37 -38.863949 1.3214 BFGS: 29 16:12:37 -38.985402 1.2935 BFGS: 30 16:12:37 -39.106204 1.2659 BFGS: 31 16:12:37 -39.226316 1.2388 BFGS: 32 16:12:37 -39.345685 1.2120 BFGS: 33 16:12:37 -39.464248 1.1857 BFGS: 34 16:12:37 -39.581938 1.1597 BFGS: 35 16:12:37 -39.698686 1.1341 BFGS: 36 16:12:37 -39.814423 1.1089 BFGS: 37 16:12:37 -39.929081 1.0841 BFGS: 38 16:12:37 -40.042596 1.0597 BFGS: 39 16:12:37 -40.154904 1.0358 BFGS: 40 16:12:37 -40.265949 1.0122 BFGS: 41 16:12:37 -40.375677 0.9890 BFGS: 42 16:12:37 -40.484039 0.9663 BFGS: 43 16:12:37 -40.590990 0.9439 BFGS: 44 16:12:37 -40.696491 0.9220 BFGS: 45 16:12:37 -40.800505 0.9005 BFGS: 46 16:12:37 -40.903002 0.8793 BFGS: 47 16:12:37 -41.003955 0.8611 BFGS: 48 16:12:37 -41.103341 0.8449 BFGS: 49 16:12:37 -41.201141 0.8289 BFGS: 50 16:12:37 -41.297339 0.8131 BFGS: 51 16:12:37 -41.391924 0.7975 BFGS: 52 16:12:37 -41.484886 0.7821 BFGS: 53 16:12:37 -41.576220 0.7668 BFGS: 54 16:12:37 -41.665923 0.7518 BFGS: 55 16:12:37 -41.753994 0.7369 BFGS: 56 16:12:37 -41.840435 0.7223 BFGS: 57 16:12:37 -41.925251 0.7078 BFGS: 58 16:12:37 -42.008446 0.6935 BFGS: 59 16:12:37 -42.090029 0.6795 BFGS: 60 16:12:37 -42.170009 0.6656 BFGS: 61 16:12:37 -42.248398 0.6519 BFGS: 62 16:12:37 -42.325207 0.6384 BFGS: 63 16:12:38 -42.400451 0.6252 BFGS: 64 16:12:38 -42.474144 0.6121 BFGS: 65 16:12:38 -42.546301 0.5992 BFGS: 66 16:12:38 -42.616939 0.5865 BFGS: 67 16:12:38 -42.686075 0.5740 BFGS: 68 16:12:38 -42.753728 0.5618 BFGS: 69 16:12:38 -42.819916 0.5497 BFGS: 70 16:12:38 -42.884658 0.5378 BFGS: 71 16:12:38 -42.947974 0.5261 BFGS: 72 16:12:38 -43.009883 0.5146 BFGS: 73 16:12:38 -43.070407 0.5032 BFGS: 74 16:12:38 -43.129565 0.4921 BFGS: 75 16:12:38 -43.187379 0.4812 BFGS: 76 16:12:38 -43.243869 0.4704 BFGS: 77 16:12:38 -43.299056 0.4598 BFGS: 78 16:12:38 -43.352962 0.4495 BFGS: 79 16:12:38 -43.405608 0.4393 BFGS: 80 16:12:38 -43.457015 0.4292 BFGS: 81 16:12:38 -43.507204 0.4194 BFGS: 82 16:12:38 -43.556197 0.4097 BFGS: 83 16:12:38 -43.604014 0.4002 BFGS: 84 16:12:38 -43.650677 0.3909 BFGS: 85 16:12:38 -43.696206 0.3817 BFGS: 86 16:12:38 -43.740622 0.3727 BFGS: 87 16:12:38 -43.783946 0.3639 BFGS: 88 16:12:38 -43.826198 0.3552 BFGS: 89 16:12:38 -43.867399 0.3468 BFGS: 90 16:12:38 -43.907568 0.3384 BFGS: 91 16:12:38 -43.946726 0.3302 BFGS: 92 16:12:38 -43.984892 0.3222 BFGS: 93 16:12:38 -44.022085 0.3143 BFGS: 94 16:12:38 -44.058325 0.3066 BFGS: 95 16:12:38 -44.093631 0.2990 BFGS: 96 16:12:38 -44.128022 0.2916 BFGS: 97 16:12:38 -44.161515 0.2843 BFGS: 98 16:12:38 -44.194130 0.2772 BFGS: 99 16:12:38 -44.225884 0.2702 BFGS: 100 16:12:38 -44.256794 0.2633 BFGS: 101 16:12:38 -44.286880 0.2566 BFGS: 102 16:12:38 -44.316157 0.2500 BFGS: 103 16:12:38 -44.344642 0.2435 BFGS: 104 16:12:38 -44.372353 0.2372 BFGS: 105 16:12:38 -44.399306 0.2310 BFGS: 106 16:12:39 -44.425516 0.2249 BFGS: 107 16:12:39 -44.451000 0.2190 BFGS: 108 16:12:39 -44.475774 0.2131 BFGS: 109 16:12:39 -44.499852 0.2074 BFGS: 110 16:12:39 -44.523251 0.2018 BFGS: 111 16:12:39 -44.545984 0.1964 BFGS: 112 16:12:39 -44.568066 0.1910 BFGS: 113 16:12:39 -44.589513 0.1858 BFGS: 114 16:12:39 -44.610337 0.1806 BFGS: 115 16:12:39 -44.630552 0.1756 BFGS: 116 16:12:39 -44.650173 0.1707 BFGS: 117 16:12:39 -44.669213 0.1658 BFGS: 118 16:12:39 -44.687684 0.1611 BFGS: 119 16:12:39 -44.705599 0.1565 BFGS: 120 16:12:39 -44.722972 0.1520 BFGS: 121 16:12:39 -44.739814 0.1476 BFGS: 122 16:12:39 -44.756137 0.1433 BFGS: 123 16:12:39 -44.771955 0.1390 BFGS: 124 16:12:39 -44.787277 0.1349 BFGS: 125 16:12:39 -44.802116 0.1309 BFGS: 126 16:12:39 -44.816483 0.1269 BFGS: 127 16:12:39 -44.830388 0.1230 BFGS: 128 16:12:39 -44.843843 0.1193 BFGS: 129 16:12:39 -44.856859 0.1156 BFGS: 130 16:12:39 -44.869445 0.1120 BFGS: 131 16:12:39 -44.881612 0.1084 BFGS: 132 16:12:39 -44.893369 0.1050 BFGS: 133 16:12:39 -44.904727 0.1016 BFGS: 134 16:12:39 -44.915695 0.0983 BFGS: 135 16:12:39 -44.926282 0.0951 BFGS: 136 16:12:39 -44.936498 0.0920 BFGS: 137 16:12:39 -44.946352 0.0889 BFGS: 138 16:12:39 -44.955852 0.0859 BFGS: 139 16:12:39 -44.965006 0.0830 BFGS: 140 16:12:39 -44.973825 0.0801 BFGS: 141 16:12:39 -44.982315 0.0773 BFGS: 142 16:12:39 -44.990484 0.0746 BFGS: 143 16:12:39 -44.998342 0.0720 BFGS: 144 16:12:40 -45.005895 0.0694 BFGS: 145 16:12:40 -45.013150 0.0669 BFGS: 146 16:12:40 -45.020117 0.0644 BFGS: 147 16:12:40 -45.026801 0.0620 BFGS: 148 16:12:40 -45.033210 0.0597 BFGS: 149 16:12:40 -45.039351 0.0574 BFGS: 150 16:12:40 -45.045231 0.0551 BFGS: 151 16:12:40 -45.050856 0.0530 BFGS: 152 16:12:40 -45.056233 0.0509 BFGS: 153 16:12:40 -45.061369 0.0488 BFGS: 154 16:12:40 -45.066269 0.0468 BFGS: 155 16:12:40 -45.070939 0.0449 BFGS: 156 16:12:40 -45.075387 0.0430 BFGS: 157 16:12:40 -45.079617 0.0411 BFGS: 158 16:12:40 -45.083635 0.0393 BFGS: 159 16:12:40 -45.087448 0.0376 BFGS: 160 16:12:40 -45.091059 0.0359 BFGS: 161 16:12:40 -45.094476 0.0343 BFGS: 162 16:12:40 -45.097702 0.0327 BFGS: 163 16:12:40 -45.100744 0.0311 BFGS: 164 16:12:40 -45.103606 0.0296 BFGS: 165 16:12:40 -45.106293 0.0282 BFGS: 166 16:12:40 -45.108810 0.0267 BFGS: 167 16:12:40 -45.111162 0.0254 BFGS: 168 16:12:40 -45.113353 0.0241 BFGS: 169 16:12:40 -45.115388 0.0228 BFGS: 170 16:12:40 -45.117271 0.0216 BFGS: 171 16:12:40 -45.119007 0.0204 BFGS: 172 16:12:40 -45.120599 0.0193 BFGS: 173 16:12:40 -45.122052 0.0182 BFGS: 174 16:12:40 -45.123370 0.0175 BFGS: 175 16:12:40 -45.124557 0.0167 BFGS: 176 16:12:40 -45.125617 0.0160 BFGS: 177 16:12:40 -45.126554 0.0153 BFGS: 178 16:12:40 -45.127370 0.0146 BFGS: 179 16:12:40 -45.128072 0.0139 BFGS: 180 16:12:40 -45.128660 0.0137 BFGS: 181 16:12:40 -45.129141 0.0136 BFGS: 182 16:12:40 -45.129517 0.0136 BFGS: 183 16:12:40 -45.129793 0.0137 BFGS: 184 16:12:40 -45.129974 0.0137 BFGS: 185 16:12:40 -45.130068 0.0139 BFGS: 186 16:12:40 -45.130097 0.0140 BFGS: 187 16:12:40 -45.130150 0.0141 BFGS: 188 16:12:40 -45.130297 0.0143 BFGS: 189 16:12:40 -45.130615 0.0150 BFGS: 190 16:12:41 -45.131212 0.0173 BFGS: 191 16:12:41 -45.131849 0.0200 BFGS: 192 16:12:41 -45.132140 0.0153 BFGS: 193 16:12:41 -45.132328 0.0127 BFGS: 194 16:12:41 -45.132437 0.0111 BFGS: 195 16:12:41 -45.132476 0.0105 BFGS: 196 16:12:41 -45.132492 0.0108 BFGS: 197 16:12:41 -45.132614 0.0125 BFGS: 198 16:12:41 -45.132826 0.0162 BFGS: 199 16:12:41 -45.133365 0.0260 BFGS: 200 16:12:41 -45.134328 0.0715 BFGS: 201 16:12:41 -45.135387 0.0829 BFGS: 202 16:12:41 -45.136122 0.0878 BFGS: 203 16:12:41 -45.136765 0.0790 BFGS: 204 16:12:41 -45.137344 0.0701 BFGS: 205 16:12:41 -45.137871 0.0619 BFGS: 206 16:12:41 -45.138329 0.0433 BFGS: 207 16:12:41 -45.138699 0.0664 BFGS: 208 16:12:41 -45.139010 0.0260 BFGS: 209 16:12:41 -45.139216 0.0505 BFGS: 210 16:12:41 -45.139365 0.0151 BFGS: 211 16:12:41 -45.139429 0.0118 BFGS: 212 16:12:41 -45.139453 0.0138 BFGS: 213 16:12:41 -45.139466 0.0081 BFGS: 214 16:12:41 -45.139494 0.0070 BFGS: 215 16:12:41 -45.139663 0.0070 BFGS: 216 16:12:41 -45.139978 0.0116 BFGS: 217 16:12:41 -45.140460 0.0151 BFGS: 218 16:12:41 -45.141175 0.0225 BFGS: 219 16:12:41 -45.141728 0.1347 BFGS: 220 16:12:41 -45.142141 0.0567 BFGS: 221 16:12:41 -45.142480 0.0443 BFGS: 222 16:12:41 -45.142863 0.0593 BFGS: 223 16:12:41 -45.143149 0.0389 BFGS: 224 16:12:41 -45.143288 0.0812 BFGS: 225 16:12:41 -45.143600 0.0091 BFGS: 226 16:12:41 -45.143699 0.0518 BFGS: 227 16:12:41 -45.143789 0.0172 BFGS: 228 16:12:41 -45.143832 0.0121 BFGS: 229 16:12:41 -45.143876 0.0209 BFGS: 230 16:12:41 -45.143910 0.0102 BFGS: 231 16:12:41 -45.143924 0.0162 BFGS: 232 16:12:41 -45.143937 0.0111 BFGS: 233 16:12:41 -45.143946 0.0101 BFGS: 234 16:12:41 -45.143960 0.0099 BFGS: 235 16:12:41 -45.143975 0.0179 BFGS: 236 16:12:42 -45.144013 0.0205 BFGS: 237 16:12:42 -45.144084 0.0437 BFGS: 238 16:12:42 -45.144012 0.0569 BFGS: 239 16:12:42 -45.144189 0.0434 BFGS: 240 16:12:42 -45.144245 0.0440 BFGS: 241 16:12:42 -45.144444 0.0340 BFGS: 242 16:12:42 -45.144644 0.0335 BFGS: 243 16:12:42 -45.145013 0.0452 BFGS: 244 16:12:42 -45.142257 0.4356 BFGS: 245 16:12:42 -45.145156 0.0146 BFGS: 246 16:12:42 -45.145242 0.0075 BFGS: 247 16:12:42 -45.145108 0.1453 BFGS: 248 16:12:42 -45.145418 0.0043 BFGS: 249 16:12:42 -45.145511 0.0152 BFGS: 250 16:12:42 -45.145136 0.1703 BFGS: 251 16:12:42 -45.145603 0.0164 BFGS: 252 16:12:42 -45.145656 0.0207 BFGS: 253 16:12:42 -45.145593 0.1171 BFGS: 254 16:12:42 -45.145764 0.0205 BFGS: 255 16:12:42 -45.145807 0.0231 BFGS: 256 16:12:42 -45.145847 0.0732 BFGS: 257 16:12:42 -45.145913 0.0205 BFGS: 258 16:12:42 -45.145945 0.0155 BFGS: 259 16:12:42 -45.146003 0.0344 BFGS: 260 16:12:42 -45.146033 0.0061 BFGS: 261 16:12:42 -45.146054 0.0051 BFGS: 262 16:12:42 -45.146062 0.0092 BFGS: 263 16:12:42 -45.146067 0.0024 BFGS: 264 16:12:42 -45.146068 0.0020 BFGS: 265 16:12:42 -45.146068 0.0023 BFGS: 266 16:12:42 -45.146069 0.0028 BFGS: 267 16:12:42 -45.146072 0.0045 BFGS: 268 16:12:42 -45.146077 0.0056 BFGS: 269 16:12:42 -45.146089 0.0085 BFGS: 270 16:12:42 -45.146104 0.0085 BFGS: 271 16:12:42 -45.146106 0.0372 BFGS: 272 16:12:42 -45.146112 0.0113 BFGS: 273 16:12:42 -45.146130 0.0126 BFGS: 274 16:12:42 -45.146137 0.0126 BFGS: 275 16:12:42 -45.146149 0.0169 BFGS: 276 16:12:42 -45.146154 0.0045 BFGS: 277 16:12:42 -45.146160 0.0022 BFGS: 278 16:12:42 -45.146162 0.0051 BFGS: 279 16:12:42 -45.146162 0.0023 BFGS: 280 16:12:42 -45.146163 0.0021 BFGS: 281 16:12:42 -45.146163 0.0020 BFGS: 282 16:12:42 -45.146164 0.0021 BFGS: 283 16:12:42 -45.146167 0.0024 BFGS: 284 16:12:42 -45.146171 0.0033 BFGS: 285 16:12:42 -45.146180 0.0063 BFGS: 286 16:12:42 -45.146198 0.0099 BFGS: 287 16:12:42 -45.146223 0.0078 BFGS: 288 16:12:42 -45.146285 0.0102 BFGS: 289 16:12:42 -45.146297 0.0376 BFGS: 290 16:12:42 -45.146340 0.0253 BFGS: 291 16:12:42 -45.146316 0.0852 BFGS: 292 16:12:42 -45.146423 0.0214 BFGS: 293 16:12:43 -45.146441 0.0034 BFGS: 294 16:12:43 -45.146470 0.0217 BFGS: 295 16:12:43 -45.146514 0.0289 BFGS: 296 16:12:43 -45.146551 0.0303 BFGS: 297 16:12:43 -45.146593 0.0408 BFGS: 298 16:12:43 -45.146633 0.0391 BFGS: 299 16:12:43 -45.146699 0.0579 BFGS: 300 16:12:43 -45.146784 0.0618 BFGS: 301 16:12:43 -45.146927 0.0686 BFGS: 302 16:12:43 -45.147081 0.0642 BFGS: 303 16:12:43 -45.147175 0.0822 BFGS: 304 16:12:43 -45.147254 0.0736 BFGS: 305 16:12:43 -45.147424 0.0605 BFGS: 306 16:12:43 -45.147469 0.0338 BFGS: 307 16:12:43 -45.147518 0.0421 BFGS: 308 16:12:43 -45.147626 0.0625 BFGS: 309 16:12:43 -45.147695 0.0183 BFGS: 310 16:12:43 -45.147760 0.0198 BFGS: 311 16:12:43 -45.147807 0.0181 BFGS: 312 16:12:43 -45.147834 0.0103 BFGS: 313 16:12:43 -45.147822 0.0403 BFGS: 314 16:12:43 -45.147859 0.0076 BFGS: 315 16:12:43 -45.147870 0.0079 BFGS: 316 16:12:43 -45.147866 0.0453 BFGS: 317 16:12:43 -45.147909 0.0136 BFGS: 318 16:12:43 -45.147926 0.0114 BFGS: 319 16:12:43 -45.147732 0.1074 BFGS: 320 16:12:43 -45.147966 0.0293 BFGS: 321 16:12:43 -45.147990 0.0202 BFGS: 322 16:12:43 -45.148034 0.0242 BFGS: 323 16:12:43 -45.148068 0.0324 BFGS: 324 16:12:43 -45.148122 0.0167 BFGS: 325 16:12:43 -45.148262 0.0084 BFGS: 326 16:12:43 -45.148385 0.0351 BFGS: 327 16:12:43 -45.148502 0.0350 BFGS: 328 16:12:43 -45.148597 0.0356 BFGS: 329 16:12:43 -45.148709 0.0363 BFGS: 330 16:12:43 -45.148823 0.0323 BFGS: 331 16:12:43 -45.148948 0.0280 BFGS: 332 16:12:43 -45.149071 0.0273 BFGS: 333 16:12:43 -45.149208 0.0207 BFGS: 334 16:12:43 -45.149343 0.0281 BFGS: 335 16:12:43 -45.149491 0.0260 BFGS: 336 16:12:43 -45.149645 0.0285 BFGS: 337 16:12:43 -45.149811 0.0269 BFGS: 338 16:12:43 -45.149983 0.0290 BFGS: 339 16:12:43 -45.150168 0.0261 BFGS: 340 16:12:43 -45.150357 0.0309 BFGS: 341 16:12:43 -45.150561 0.0253 BFGS: 342 16:12:43 -45.150765 0.0346 BFGS: 343 16:12:43 -45.150987 0.0312 BFGS: 344 16:12:43 -45.151214 0.0357 BFGS: 345 16:12:44 -45.151458 0.0331 BFGS: 346 16:12:44 -45.151706 0.0359 BFGS: 347 16:12:44 -45.151972 0.0366 BFGS: 348 16:12:44 -45.152237 0.0394 BFGS: 349 16:12:44 -45.152528 0.0434 BFGS: 350 16:12:44 -45.152798 0.0448 BFGS: 351 16:12:44 -45.153108 0.0484 BFGS: 352 16:12:44 -45.153385 0.0489 BFGS: 353 16:12:44 -45.153684 0.0507 BFGS: 354 16:12:44 -45.153955 0.0500 BFGS: 355 16:12:44 -45.154239 0.0499 BFGS: 356 16:12:44 -45.154484 0.0472 BFGS: 357 16:12:44 -45.154741 0.0454 BFGS: 358 16:12:44 -45.154934 0.0407 BFGS: 359 16:12:44 -45.155138 0.0373 BFGS: 360 16:12:44 -45.155270 0.0319 BFGS: 361 16:12:44 -45.155388 0.0273 BFGS: 362 16:12:44 -45.155433 0.0218 BFGS: 363 16:12:44 -45.155452 0.0324 BFGS: 364 16:12:44 -45.155464 0.0267 BFGS: 365 16:12:44 -45.155523 0.0179 BFGS: 366 16:12:44 -45.155587 0.0107 BFGS: 367 16:12:44 -45.155605 0.0575 BFGS: 368 16:12:44 -45.155690 0.0218 BFGS: 369 16:12:44 -45.155726 0.0218 BFGS: 370 16:12:44 -45.155746 0.0285 BFGS: 371 16:12:44 -45.155765 0.0329 BFGS: 372 16:12:44 -45.155779 0.0207 BFGS: 373 16:12:44 -45.155799 0.0116 BFGS: 374 16:12:44 -45.155824 0.0108 BFGS: 375 16:12:44 -45.155879 0.0160 BFGS: 376 16:12:44 -45.155959 0.0168 BFGS: 377 16:12:44 -45.155870 0.0999 BFGS: 378 16:12:44 -45.156150 0.0632 BFGS: 379 16:12:44 -45.156281 0.0283 BFGS: 380 16:12:44 -45.155551 0.2211 BFGS: 381 16:12:44 -45.156408 0.0241 BFGS: 382 16:12:44 -45.156476 0.0539 BFGS: 383 16:12:44 -45.156652 0.0605 BFGS: 384 16:12:44 -45.156854 0.0736 BFGS: 385 16:12:44 -45.156936 0.1567 BFGS: 386 16:12:44 -45.157191 0.0461 BFGS: 387 16:12:44 -45.157338 0.0341 BFGS: 388 16:12:44 -45.157268 0.1436 BFGS: 389 16:12:44 -45.157475 0.0461 BFGS: 390 16:12:44 -45.157547 0.0455 BFGS: 391 16:12:44 -45.157787 0.0899 BFGS: 392 16:12:44 -45.158008 0.0358 BFGS: 393 16:12:44 -45.158239 0.0342 BFGS: 394 16:12:44 -45.158431 0.0303 BFGS: 395 16:12:45 -45.158606 0.0221 BFGS: 396 16:12:45 -45.158767 0.0272 BFGS: 397 16:12:45 -45.158928 0.0658 BFGS: 398 16:12:45 -45.158951 0.1075 BFGS: 399 16:12:45 -45.159355 0.0475 BFGS: 400 16:12:45 -45.159647 0.0425 BFGS: 401 16:12:45 -45.159787 0.0711 BFGS: 402 16:12:45 -45.159853 0.0211 BFGS: 403 16:12:45 -45.159936 0.0466 BFGS: 404 16:12:45 -45.160054 0.0828 BFGS: 405 16:12:45 -45.160199 0.0396 BFGS: 406 16:12:45 -45.160347 0.0534 BFGS: 407 16:12:45 -45.160482 0.0133 BFGS: 408 16:12:45 -45.160490 0.0798 BFGS: 409 16:12:45 -45.160580 0.0022 BFGS: 410 16:12:45 -45.160607 0.0051 BFGS: 411 16:12:45 -45.160619 0.0274 BFGS: 412 16:12:45 -45.160627 0.0029 BFGS: 413 16:12:45 -45.160629 0.0031 BFGS: 414 16:12:45 -45.160630 0.0032 BFGS: 415 16:12:45 -45.160630 0.0029 BFGS: 416 16:12:45 -45.160631 0.0024 BFGS: 417 16:12:45 -45.160634 0.0047 BFGS: 418 16:12:45 -45.160641 0.0084 BFGS: 419 16:12:45 -45.160659 0.0053 BFGS: 420 16:12:45 -45.160685 0.0254 BFGS: 421 16:12:45 -45.160690 0.0448 BFGS: 422 16:12:45 -45.160723 0.0131 BFGS: 423 16:12:45 -45.160695 0.0369 BFGS: 424 16:12:45 -45.160743 0.0150 BFGS: 425 16:12:45 -45.160753 0.0141 BFGS: 426 16:12:45 -45.160751 0.0391 BFGS: 427 16:12:45 -45.160774 0.0142 BFGS: 428 16:12:45 -45.160781 0.0075 BFGS: 429 16:12:45 -45.160782 0.0177 BFGS: 430 16:12:45 -45.160789 0.0066 BFGS: 431 16:12:45 -45.160791 0.0059 BFGS: 432 16:12:45 -45.160794 0.0040 BFGS: 433 16:12:45 -45.160795 0.0075 BFGS: 434 16:12:45 -45.160797 0.0108 BFGS: 435 16:12:45 -45.160799 0.0140 BFGS: 436 16:12:46 -45.160806 0.0172 BFGS: 437 16:12:46 -45.160822 0.0191 BFGS: 438 16:12:46 -45.160858 0.0231 BFGS: 439 16:12:46 -45.160904 0.0248 BFGS: 440 16:12:46 -45.160965 0.0299 BFGS: 441 16:12:46 -45.161020 0.0316 BFGS: 442 16:12:46 -45.161095 0.0322 BFGS: 443 16:12:46 -45.161168 0.0337 BFGS: 444 16:12:46 -45.161246 0.0347 BFGS: 445 16:12:46 -45.161306 0.0332 BFGS: 446 16:12:46 -45.161376 0.0393 BFGS: 447 16:12:46 -45.161435 0.0244 BFGS: 448 16:12:46 -45.161508 0.0217 BFGS: 449 16:12:46 -45.161543 0.0474 BFGS: 450 16:12:46 -45.161453 0.0691 BFGS: 451 16:12:46 -45.161582 0.0100 BFGS: 452 16:12:46 -45.161584 0.0033 BFGS: 453 16:12:46 -45.161585 0.0013 BFGS: 454 16:12:46 -45.161585 0.0027 BFGS: 455 16:12:46 -45.161585 0.0037 BFGS: 456 16:12:46 -45.161585 0.0048 BFGS: 457 16:12:46 -45.161586 0.0058 BFGS: 458 16:12:46 -45.161589 0.0052 BFGS: 459 16:12:46 -45.161591 0.0021 BFGS: 460 16:12:46 -45.161592 0.0054 BFGS: 461 16:12:46 -45.161593 0.0036 BFGS: 462 16:12:46 -45.161593 0.0017 BFGS: 463 16:12:46 -45.161593 0.0013 BFGS: 464 16:12:46 -45.161593 0.0002 BFGS: 465 16:12:46 -45.161593 0.0001 BFGS: 466 16:12:46 -45.161593 0.0000 BFGS: 467 16:12:46 -45.161593 0.0000 BFGS: 468 16:12:46 -45.161593 0.0000 BFGS: 469 16:12:46 -45.161593 0.0000 BFGS: 470 16:12:46 -45.161593 0.0000 BFGS: 471 16:12:46 -45.161593 0.0000 BFGS: 472 16:12:46 -45.161593 0.0000 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.