element(s): ['C', 'O'] AFLOW prototype label: AB2_tI12_122_a_d Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9654', '1.5127099', '0.8349341'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.8349341 0.25 0.125 ]] spacegroup = 122 cell = [[3.9654, 0, 0], [0, 3.9654, 0], [0, 0, 5.9985]] ========================================= Step Time Energy fmax BFGS: 0 13:41:34 -57.230784 30.2754 BFGS: 1 13:41:34 -66.524717 10.2009 BFGS: 2 13:41:34 -68.068756 3.4162 BFGS: 3 13:41:34 -68.372127 1.9443 BFGS: 4 13:41:34 -68.482123 1.6545 BFGS: 5 13:41:34 -68.419769 4.4987 BFGS: 6 13:41:34 -68.562117 1.6953 BFGS: 7 13:41:34 -68.619971 0.9296 BFGS: 8 13:41:34 -68.685531 0.8716 BFGS: 9 13:41:34 -68.743913 2.0219 BFGS: 10 13:41:34 -68.805100 0.7800 BFGS: 11 13:41:34 -68.856109 1.7441 BFGS: 12 13:41:34 -68.907531 0.6888 BFGS: 13 13:41:34 -68.950148 1.5125 BFGS: 14 13:41:34 -68.990875 1.4441 BFGS: 15 13:41:34 -69.027102 1.3292 BFGS: 16 13:41:34 -69.059652 1.2599 BFGS: 17 13:41:34 -69.088730 1.2092 BFGS: 18 13:41:34 -69.114557 1.1618 BFGS: 19 13:41:34 -69.137384 1.1175 BFGS: 20 13:41:34 -69.157502 1.0760 BFGS: 21 13:41:35 -69.175264 1.0371 BFGS: 22 13:41:35 -69.191109 1.0006 BFGS: 23 13:41:35 -69.205599 0.9664 BFGS: 24 13:41:35 -69.219459 0.9342 BFGS: 25 13:41:35 -69.233613 0.9034 BFGS: 26 13:41:35 -69.249206 0.8729 BFGS: 27 13:41:35 -69.267628 0.8394 BFGS: 28 13:41:35 -69.288839 0.8247 BFGS: 29 13:41:35 -69.310933 0.8322 BFGS: 30 13:41:35 -69.333530 0.7036 BFGS: 31 13:41:35 -69.353664 0.6906 BFGS: 32 13:41:35 -69.370541 1.7717 BFGS: 33 13:41:35 -69.381899 1.6508 BFGS: 34 13:41:35 -69.389388 1.5080 BFGS: 35 13:41:35 -69.392041 1.4555 BFGS: 36 13:41:35 -69.395512 1.4299 BFGS: 37 13:41:35 -69.397527 0.1493 BFGS: 38 13:41:35 -69.401109 0.2198 BFGS: 39 13:41:35 -69.399957 1.4219 BFGS: 40 13:41:35 -69.403840 1.4354 BFGS: 41 13:41:35 -69.310733 3.2912 BFGS: 42 13:41:35 -69.394085 1.6951 BFGS: 43 13:41:35 -69.393649 1.3603 BFGS: 44 13:41:36 -69.404627 0.1551 BFGS: 45 13:41:36 -69.404779 0.1121 BFGS: 46 13:41:36 -69.404881 0.0737 BFGS: 47 13:41:36 -69.404957 0.0475 BFGS: 48 13:41:36 -69.404965 0.0449 BFGS: 49 13:41:36 -69.404968 0.0447 BFGS: 50 13:41:36 -69.404974 0.0444 BFGS: 51 13:41:36 -69.404986 0.0435 BFGS: 52 13:41:36 -69.405015 0.0406 BFGS: 53 13:41:36 -69.405072 0.0334 BFGS: 54 13:41:36 -69.402493 1.4010 BFGS: 55 13:41:36 -69.403453 0.1366 BFGS: 56 13:41:36 -69.405225 0.0430 BFGS: 57 13:41:36 -69.405236 0.0449 BFGS: 58 13:41:36 -69.405239 0.0430 BFGS: 59 13:41:36 -69.405240 0.0402 BFGS: 60 13:41:36 -69.405241 0.0360 BFGS: 61 13:41:36 -69.405245 0.0274 BFGS: 62 13:41:36 -69.402612 1.4127 BFGS: 63 13:41:36 -69.405249 0.0285 BFGS: 64 13:41:36 -69.405251 0.0292 BFGS: 65 13:41:36 -69.405255 0.0306 BFGS: 66 13:41:37 -69.405256 0.0304 BFGS: 67 13:41:37 -69.405261 0.0275 BFGS: 68 13:41:37 -69.402469 1.4060 BFGS: 69 13:41:37 -69.405261 0.0262 BFGS: 70 13:41:37 -69.405261 0.0253 BFGS: 71 13:41:37 -69.405260 0.0234 BFGS: 72 13:41:37 -69.405260 0.0229 BFGS: 73 13:41:37 -69.402715 1.4050 BFGS: 74 13:41:37 -69.405260 0.0231 BFGS: 75 13:41:37 -69.405261 0.0232 BFGS: 76 13:41:37 -69.405262 0.0237 BFGS: 77 13:41:37 -69.405262 0.0237 BFGS: 78 13:41:37 -69.402699 1.4002 BFGS: 79 13:41:37 -69.405262 0.0233 BFGS: 80 13:41:37 -69.405262 0.0231 BFGS: 81 13:41:37 -69.405261 0.0221 BFGS: 82 13:41:37 -69.405261 0.0219 BFGS: 83 13:41:37 -69.402752 1.4028 BFGS: 84 13:41:37 -69.405262 0.0220 BFGS: 85 13:41:37 -69.405262 0.0221 BFGS: 86 13:41:37 -69.405262 0.0225 BFGS: 87 13:41:37 -69.405262 0.0226 BFGS: 88 13:41:37 -69.402763 1.3993 BFGS: 89 13:41:38 -69.405262 0.0224 BFGS: 90 13:41:38 -69.405262 0.0223 BFGS: 91 13:41:38 -69.405262 0.0218 BFGS: 92 13:41:38 -69.405262 0.0217 BFGS: 93 13:41:38 -69.402776 1.4012 BFGS: 94 13:41:38 -69.405262 0.0218 BFGS: 95 13:41:38 -69.405262 0.0218 BFGS: 96 13:41:38 -69.405262 0.0221 BFGS: 97 13:41:38 -69.402792 1.3994 BFGS: 98 13:41:38 -69.405262 0.0220 BFGS: 99 13:41:38 -69.405262 0.0220 BFGS: 100 13:41:38 -69.405262 0.0219 BFGS: 101 13:41:38 -69.405262 0.0219 BFGS: 102 13:41:38 -69.405262 0.0218 BFGS: 103 13:41:38 -69.402791 1.4000 BFGS: 104 13:41:38 -69.405262 0.0218 BFGS: 105 13:41:38 -69.405262 0.0219 BFGS: 106 13:41:38 -69.405262 0.0219 BFGS: 107 13:41:38 -69.405262 0.0219 BFGS: 108 13:41:38 -69.402792 1.3996 BFGS: 109 13:41:38 -69.405262 0.0219 BFGS: 110 13:41:38 -69.405262 0.0219 BFGS: 111 13:41:38 -69.405262 0.0219 BFGS: 112 13:41:39 -69.405262 0.0219 BFGS: 113 13:41:39 -69.405262 0.0218 BFGS: 114 13:41:39 -69.402791 1.4000 BFGS: 115 13:41:39 -69.402791 1.3998 BFGS: 116 13:41:39 -69.405214 0.0414 BFGS: 117 13:41:39 -69.405255 0.0313 BFGS: 118 13:41:39 -69.405262 0.0222 BFGS: 119 13:41:39 -69.405262 0.0221 BFGS: 120 13:41:39 -69.405262 0.0217 BFGS: 121 13:41:39 -69.405262 0.0212 BFGS: 122 13:41:39 -69.402739 1.4030 BFGS: 123 13:41:39 -69.405262 0.0215 BFGS: 124 13:41:39 -69.405262 0.0216 BFGS: 125 13:41:39 -69.402791 1.3996 BFGS: 126 13:41:39 -69.405262 0.0219 BFGS: 127 13:41:39 -69.405262 0.0219 BFGS: 128 13:41:39 -69.405262 0.0220 BFGS: 129 13:41:39 -69.405262 0.0220 BFGS: 130 13:41:39 -69.405262 0.0221 BFGS: 131 13:41:39 -69.402788 1.3994 BFGS: 132 13:41:39 -69.405262 0.0221 BFGS: 133 13:41:39 -69.405262 0.0220 BFGS: 134 13:41:39 -69.405262 0.0219 BFGS: 135 13:41:40 -69.402791 1.3998 BFGS: 136 13:41:40 -69.405262 0.0219 BFGS: 137 13:41:40 -69.405262 0.0219 BFGS: 138 13:41:40 -69.405262 0.0219 BFGS: 139 13:41:40 -69.405262 0.0219 BFGS: 140 13:41:40 -69.402792 1.3997 BFGS: 141 13:41:40 -69.405262 0.0219 BFGS: 142 13:41:40 -69.405262 0.0219 BFGS: 143 13:41:40 -69.405262 0.0219 BFGS: 144 13:41:40 -69.405262 0.0219 BFGS: 145 13:41:40 -69.402792 1.3997 BFGS: 146 13:41:40 -69.402792 1.3997 BFGS: 147 13:41:40 -69.405262 0.0236 BFGS: 148 13:41:40 -69.405262 0.0228 BFGS: 149 13:41:40 -69.405262 0.0219 BFGS: 150 13:41:40 -69.405262 0.0219 BFGS: 151 13:41:40 -69.402731 1.4029 BFGS: 152 13:41:40 -69.402791 1.3997 BFGS: 153 13:41:40 -69.402669 0.2477 BFGS: 154 13:41:40 -69.404491 0.1638 BFGS: 155 13:41:40 -69.405151 0.0670 BFGS: 156 13:41:40 -69.405163 0.0638 BFGS: 157 13:41:40 -69.401434 1.4482 BFGS: 158 13:41:40 -69.405183 0.0669 BFGS: 159 13:41:41 -69.405191 0.0634 BFGS: 160 13:41:41 -69.401564 1.4455 BFGS: 161 13:41:41 -69.405197 0.0609 BFGS: 162 13:41:41 -69.405203 0.0585 BFGS: 163 13:41:41 -69.401427 1.4484 BFGS: 164 13:41:41 -69.405209 0.0562 BFGS: 165 13:41:41 -69.405213 0.0541 BFGS: 166 13:41:41 -69.401428 1.4484 BFGS: 167 13:41:41 -69.405218 0.0522 BFGS: 168 13:41:41 -69.405221 0.0504 BFGS: 169 13:41:41 -69.401428 1.4484 BFGS: 170 13:41:41 -69.405225 0.0487 BFGS: 171 13:41:41 -69.405228 0.0471 BFGS: 172 13:41:41 -69.401429 1.4484 BFGS: 173 13:41:41 -69.405231 0.0456 BFGS: 174 13:41:41 -69.405233 0.0442 BFGS: 175 13:41:41 -69.401429 1.4484 BFGS: 176 13:41:41 -69.405235 0.0429 BFGS: 177 13:41:41 -69.405238 0.0417 BFGS: 178 13:41:41 -69.401429 1.4483 BFGS: 179 13:41:41 -69.405240 0.0405 BFGS: 180 13:41:41 -69.405241 0.0394 BFGS: 181 13:41:41 -69.401429 1.4483 BFGS: 182 13:41:42 -69.405243 0.0384 BFGS: 183 13:41:42 -69.405244 0.0374 BFGS: 184 13:41:42 -69.401429 1.4483 BFGS: 185 13:41:42 -69.405246 0.0364 BFGS: 186 13:41:42 -69.405247 0.0355 BFGS: 187 13:41:42 -69.401430 1.4483 BFGS: 188 13:41:42 -69.405248 0.0347 BFGS: 189 13:41:42 -69.405249 0.0339 BFGS: 190 13:41:42 -69.401430 1.4483 BFGS: 191 13:41:42 -69.405250 0.0331 BFGS: 192 13:41:42 -69.405251 0.0324 BFGS: 193 13:41:42 -69.401430 1.4483 BFGS: 194 13:41:42 -69.405252 0.0317 BFGS: 195 13:41:42 -69.405253 0.0310 BFGS: 196 13:41:42 -69.401430 1.4483 BFGS: 197 13:41:42 -69.405254 0.0303 BFGS: 198 13:41:42 -69.405254 0.0297 BFGS: 199 13:41:42 -69.401430 1.4483 BFGS: 200 13:41:42 -69.405255 0.0291 BFGS: 201 13:41:42 -69.405256 0.0285 BFGS: 202 13:41:42 -69.401430 1.4483 BFGS: 203 13:41:42 -69.405256 0.0280 BFGS: 204 13:41:42 -69.405257 0.0275 BFGS: 205 13:41:42 -69.401430 1.4483 BFGS: 206 13:41:43 -69.405257 0.0269 BFGS: 207 13:41:43 -69.405258 0.0265 BFGS: 208 13:41:43 -69.401430 1.4483 BFGS: 209 13:41:43 -69.405258 0.0260 BFGS: 210 13:41:43 -69.405259 0.0255 BFGS: 211 13:41:43 -69.401430 1.4483 BFGS: 212 13:41:43 -69.405259 0.0251 BFGS: 213 13:41:43 -69.405260 0.0247 BFGS: 214 13:41:43 -69.401430 1.4483 BFGS: 215 13:41:43 -69.405260 0.0242 BFGS: 216 13:41:43 -69.405260 0.0238 BFGS: 217 13:41:43 -69.401430 1.4483 BFGS: 218 13:41:43 -69.405261 0.0235 BFGS: 219 13:41:43 -69.405261 0.0231 BFGS: 220 13:41:43 -69.401430 1.4483 BFGS: 221 13:41:43 -69.405261 0.0227 BFGS: 222 13:41:43 -69.405262 0.0224 BFGS: 223 13:41:43 -69.401430 1.4483 BFGS: 224 13:41:43 -69.405262 0.0220 BFGS: 225 13:41:43 -69.402778 1.4002 BFGS: 226 13:41:43 -69.405262 0.0220 BFGS: 227 13:41:43 -69.405262 0.0220 BFGS: 228 13:41:43 -69.401636 1.4430 BFGS: 229 13:41:44 -69.402780 1.4001 BFGS: 230 13:41:44 -69.376984 1.3531 BFGS: 231 13:41:44 -69.395606 1.3934 BFGS: 232 13:41:44 -68.304207 3.7974 BFGS: 233 13:41:44 -68.826429 2.6089 BFGS: 234 13:41:44 -69.346783 2.5987 BFGS: 235 13:41:44 -69.269009 1.8944 BFGS: 236 13:41:44 -69.348457 1.5541 BFGS: 237 13:41:44 -69.375072 1.8443 BFGS: 238 13:41:44 -69.386043 1.5470 BFGS: 239 13:41:44 -69.398504 0.2199 BFGS: 240 13:41:44 -69.396439 1.2106 BFGS: 241 13:41:44 -69.399572 0.2175 BFGS: 242 13:41:44 -69.400047 0.2029 BFGS: 243 13:41:44 -69.395138 1.2970 BFGS: 244 13:41:44 -69.400420 0.2020 BFGS: 245 13:41:44 -69.400523 0.1941 BFGS: 246 13:41:44 -69.395396 1.2930 BFGS: 247 13:41:44 -69.398259 1.1887 BFGS: 248 13:41:44 -69.387425 1.5344 BFGS: 249 13:41:44 -69.399190 0.3252 BFGS: 250 13:41:44 -69.399955 0.2764 BFGS: 251 13:41:44 -69.395656 1.2820 BFGS: 252 13:41:45 -69.400201 0.2557 BFGS: 253 13:41:45 -69.400356 0.2398 BFGS: 254 13:41:45 -69.391193 1.4553 BFGS: 255 13:41:45 -69.400583 0.2197 BFGS: 256 13:41:45 -69.400724 0.2016 BFGS: 257 13:41:45 -69.388592 1.5565 BFGS: 258 13:41:45 -69.398308 1.2012 BFGS: 259 13:41:45 -69.374625 1.5524 BFGS: 260 13:41:45 -69.394884 1.5655 BFGS: 261 13:41:45 -68.575195 2.9430 BFGS: 262 13:41:45 -69.091357 3.6350 BFGS: 263 13:41:45 -68.062305 7.0881 BFGS: 264 13:41:45 -69.318274 1.7338 BFGS: 265 13:41:45 -69.305168 3.1574 BFGS: 266 13:41:45 -69.374413 1.5676 BFGS: 267 13:41:45 -69.400245 0.2471 BFGS: 268 13:41:45 -69.396324 1.2675 BFGS: 269 13:41:45 -69.400394 0.2327 BFGS: 270 13:41:45 -69.400499 0.2213 BFGS: 271 13:41:45 -69.388698 1.5573 BFGS: 272 13:41:45 -69.400754 0.1982 BFGS: 273 13:41:45 -69.397825 1.2167 BFGS: 274 13:41:45 -69.400796 0.1950 BFGS: 275 13:41:45 -69.400824 0.1922 BFGS: 276 13:41:46 -69.393992 1.3860 BFGS: 277 13:41:46 -69.398436 1.2005 BFGS: 278 13:41:46 -69.388952 1.6011 BFGS: 279 13:41:46 -69.399444 0.3082 BFGS: 280 13:41:46 -69.400404 0.2416 BFGS: 281 13:41:46 -69.394602 1.3589 BFGS: 282 13:41:46 -69.400679 0.2177 BFGS: 283 13:41:46 -69.400824 0.2005 BFGS: 284 13:41:46 -69.394983 1.3447 BFGS: 285 13:41:46 -69.400919 0.1890 BFGS: 286 13:41:46 -69.398417 1.2047 BFGS: 287 13:41:46 -69.400932 0.1877 BFGS: 288 13:41:46 -69.400941 0.1866 BFGS: 289 13:41:46 -69.395411 1.3361 BFGS: 290 13:41:46 -69.398628 1.1991 BFGS: 291 13:41:46 -69.391520 1.6023 BFGS: 292 13:41:46 -69.399738 0.2923 BFGS: 293 13:41:46 -69.400502 0.2348 BFGS: 294 13:41:46 -69.395119 1.3439 BFGS: 295 13:41:46 -69.400704 0.2161 BFGS: 296 13:41:46 -69.400833 0.1999 BFGS: 297 13:41:46 -69.394865 1.3530 BFGS: 298 13:41:46 -69.400912 0.1900 BFGS: 299 13:41:47 -69.398563 1.2016 BFGS: 300 13:41:47 -69.400922 0.1893 BFGS: 301 13:41:47 -69.400929 0.1883 BFGS: 302 13:41:47 -69.390137 1.5223 BFGS: 303 13:41:47 -69.398170 1.2186 BFGS: 304 13:41:47 -69.376131 1.5701 BFGS: 305 13:41:47 -69.396334 1.5719 BFGS: 306 13:41:47 -69.268364 3.5318 BFGS: 307 13:41:47 -69.385525 1.6720 BFGS: 308 13:41:47 -69.366016 1.5806 BFGS: 309 13:41:47 -69.395024 1.5700 BFGS: 310 13:41:47 -69.249190 3.6591 BFGS: 311 13:41:47 -69.384603 1.7004 BFGS: 312 13:41:47 -69.362265 1.5857 BFGS: 313 13:41:47 -69.393275 1.5679 BFGS: 314 13:41:47 -69.229270 3.7574 BFGS: 315 13:41:47 -69.383905 1.7215 BFGS: 316 13:41:47 -69.357799 1.5938 BFGS: 317 13:41:47 -69.391148 1.5657 BFGS: 318 13:41:47 -69.208302 3.8272 BFGS: 319 13:41:47 -69.383307 1.7394 BFGS: 320 13:41:47 -69.352327 1.6064 BFGS: 321 13:41:48 -69.388555 1.5636 BFGS: 322 13:41:48 -69.186365 3.8671 BFGS: 323 13:41:48 -69.382826 1.7537 BFGS: 324 13:41:48 -69.345613 1.6255 BFGS: 325 13:41:48 -69.385433 1.5618 BFGS: 326 13:41:48 -69.163455 3.8763 BFGS: 327 13:41:48 -69.382433 1.7652 BFGS: 328 13:41:48 -69.337253 1.6543 BFGS: 329 13:41:48 -69.381692 1.5608 BFGS: 330 13:41:48 -69.139646 3.8545 BFGS: 331 13:41:48 -69.382108 1.7747 BFGS: 332 13:41:48 -69.326690 1.6977 BFGS: 333 13:41:48 -69.377237 1.5613 BFGS: 334 13:41:48 -69.114994 3.8024 BFGS: 335 13:41:49 -69.381801 1.7836 BFGS: 336 13:41:49 -69.312995 1.7631 BFGS: 337 13:41:49 -69.371941 1.5643 BFGS: 338 13:41:49 -69.089611 3.7217 BFGS: 339 13:41:49 -69.381453 1.7936 BFGS: 340 13:41:49 -69.294660 1.8619 BFGS: 341 13:41:49 -69.365663 1.5714 BFGS: 342 13:41:49 -69.063576 3.6154 BFGS: 343 13:41:49 -69.380956 1.8077 BFGS: 344 13:41:49 -69.268850 2.0130 BFGS: 345 13:41:49 -69.358186 1.5847 BFGS: 346 13:41:49 -69.037093 3.4879 BFGS: 347 13:41:50 -69.380206 1.8289 BFGS: 348 13:41:50 -69.230392 2.2458 BFGS: 349 13:41:50 -69.349290 1.6073 BFGS: 350 13:41:50 -69.031398 3.4555 BFGS: 351 13:41:50 -69.384675 1.6981 BFGS: 352 13:41:50 -69.246520 2.1485 BFGS: 353 13:41:50 -69.353391 1.5947 BFGS: 354 13:41:50 -68.991110 3.2363 BFGS: 355 13:41:50 -69.369695 2.1015 BFGS: 356 13:41:50 -69.053598 3.2244 BFGS: 357 13:41:50 -69.322417 1.7124 BFGS: 358 13:41:51 -69.205206 3.8228 BFGS: 359 13:41:51 -69.383912 1.5551 BFGS: 360 13:41:51 -69.388285 1.5841 BFGS: 361 13:41:51 -69.399786 0.3138 BFGS: 362 13:41:51 -69.400321 0.2639 BFGS: 363 13:41:51 -69.389542 1.5424 BFGS: 364 13:41:51 -69.400634 0.2299 BFGS: 365 13:41:51 -69.400838 0.2041 BFGS: 366 13:41:51 -69.389344 1.5484 BFGS: 367 13:41:51 -69.400987 0.1836 BFGS: 368 13:41:51 -69.398061 1.2270 BFGS: 369 13:41:51 -69.401004 0.1818 BFGS: 370 13:41:52 -69.401016 0.1802 BFGS: 371 13:41:52 -69.391152 1.4762 BFGS: 372 13:41:52 -69.398004 1.2289 BFGS: 373 13:41:52 -69.380108 1.5203 BFGS: 374 13:41:52 -69.398725 0.3637 BFGS: 375 13:41:52 -69.400127 0.2718 BFGS: 376 13:41:52 -69.391895 1.4479 BFGS: 377 13:41:52 -69.400533 0.2382 BFGS: 378 13:41:52 -69.400774 0.2140 BFGS: 379 13:41:52 -69.391854 1.4482 BFGS: 380 13:41:52 -69.400933 0.1958 BFGS: 381 13:41:52 -69.398677 1.1998 BFGS: 382 13:41:52 -69.400949 0.1939 BFGS: 383 13:41:52 -69.400962 0.1924 BFGS: 384 13:41:52 -69.393210 1.3984 BFGS: 385 13:41:52 -69.398652 1.2008 BFGS: 386 13:41:52 -69.386802 1.5245 BFGS: 387 13:41:52 -69.399369 0.3199 BFGS: 388 13:41:53 -69.400267 0.2620 BFGS: 389 13:41:53 -69.393570 1.3828 BFGS: 390 13:41:53 -69.400592 0.2352 BFGS: 391 13:41:53 -69.400784 0.2159 BFGS: 392 13:41:53 -69.393590 1.3822 BFGS: 393 13:41:53 -69.400910 0.2014 BFGS: 394 13:41:53 -69.400995 0.1900 BFGS: 395 13:41:53 -69.393122 1.4000 BFGS: 396 13:41:53 -69.398505 1.2051 BFGS: 397 13:41:53 -69.385076 1.5246 BFGS: 398 13:41:53 -69.399250 0.3363 BFGS: 399 13:41:53 -69.400208 0.2722 BFGS: 400 13:41:53 -69.393339 1.3901 BFGS: 401 13:41:53 -69.400541 0.2436 BFGS: 402 13:41:53 -69.400742 0.2229 BFGS: 403 13:41:53 -69.393186 1.3961 BFGS: 404 13:41:53 -69.400877 0.2069 BFGS: 405 13:41:53 -69.400970 0.1942 BFGS: 406 13:41:53 -69.392565 1.4196 BFGS: 407 13:41:53 -69.398623 1.1996 BFGS: 408 13:41:53 -69.381095 1.5234 BFGS: 409 13:41:53 -69.398702 1.5578 BFGS: 410 13:41:53 -69.381213 1.7551 BFGS: 411 13:41:54 -69.397734 1.2347 BFGS: 412 13:41:54 -69.381182 1.5246 BFGS: 413 13:41:54 -69.398948 0.3672 BFGS: 414 13:41:54 -69.400138 0.2831 BFGS: 415 13:41:54 -69.392733 1.4131 BFGS: 416 13:41:54 -69.400491 0.2515 BFGS: 417 13:41:54 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-69.201904 4.0719 BFGS: 9674 13:48:23 -69.387153 1.7332 BFGS: 9675 13:48:23 -69.362177 1.5484 BFGS: 9676 13:48:23 -69.393300 1.5317 BFGS: 9677 13:48:23 -69.201831 4.0722 BFGS: 9678 13:48:23 -69.387153 1.7332 BFGS: 9679 13:48:23 -69.362166 1.5484 BFGS: 9680 13:48:24 -69.393294 1.5317 BFGS: 9681 13:48:24 -69.201757 4.0725 BFGS: 9682 13:48:24 -69.387152 1.7333 BFGS: 9683 13:48:24 -69.362154 1.5484 BFGS: 9684 13:48:24 -69.393288 1.5317 BFGS: 9685 13:48:24 -69.201683 4.0728 BFGS: 9686 13:48:24 -69.387152 1.7333 BFGS: 9687 13:48:24 -69.362143 1.5484 BFGS: 9688 13:48:24 -69.393283 1.5317 BFGS: 9689 13:48:24 -69.201610 4.0731 BFGS: 9690 13:48:24 -69.387152 1.7333 BFGS: 9691 13:48:24 -69.362131 1.5485 BFGS: 9692 13:48:24 -69.393277 1.5316 BFGS: 9693 13:48:24 -69.201536 4.0734 BFGS: 9694 13:48:24 -69.387152 1.7334 BFGS: 9695 13:48:24 -69.362120 1.5485 BFGS: 9696 13:48:24 -69.393271 1.5316 BFGS: 9697 13:48:24 -69.201462 4.0737 BFGS: 9698 13:48:24 -69.387152 1.7334 BFGS: 9699 13:48:24 -69.362108 1.5485 BFGS: 9700 13:48:24 -69.393265 1.5316 BFGS: 9701 13:48:24 -69.201388 4.0740 BFGS: 9702 13:48:24 -69.387152 1.7334 BFGS: 9703 13:48:25 -69.362096 1.5485 BFGS: 9704 13:48:25 -69.393259 1.5316 BFGS: 9705 13:48:25 -69.201314 4.0743 BFGS: 9706 13:48:25 -69.387152 1.7335 BFGS: 9707 13:48:25 -69.362085 1.5485 BFGS: 9708 13:48:25 -69.393254 1.5316 BFGS: 9709 13:48:25 -69.201240 4.0746 BFGS: 9710 13:48:25 -69.387152 1.7335 BFGS: 9711 13:48:25 -69.362073 1.5486 BFGS: 9712 13:48:25 -69.393248 1.5316 BFGS: 9713 13:48:25 -69.201166 4.0749 BFGS: 9714 13:48:25 -69.387152 1.7336 BFGS: 9715 13:48:25 -69.362062 1.5486 BFGS: 9716 13:48:25 -69.393242 1.5316 BFGS: 9717 13:48:25 -69.201093 4.0752 BFGS: 9718 13:48:25 -69.387152 1.7336 BFGS: 9719 13:48:25 -69.362050 1.5486 BFGS: 9720 13:48:25 -69.393236 1.5315 BFGS: 9721 13:48:25 -69.201019 4.0755 BFGS: 9722 13:48:25 -69.387152 1.7336 BFGS: 9723 13:48:25 -69.362038 1.5486 BFGS: 9724 13:48:25 -69.393230 1.5315 BFGS: 9725 13:48:25 -69.200945 4.0757 BFGS: 9726 13:48:25 -69.387152 1.7337 BFGS: 9727 13:48:26 -69.362027 1.5486 BFGS: 9728 13:48:26 -69.393224 1.5315 BFGS: 9729 13:48:26 -69.200871 4.0760 BFGS: 9730 13:48:26 -69.387151 1.7337 BFGS: 9731 13:48:26 -69.362015 1.5486 BFGS: 9732 13:48:26 -69.393219 1.5315 BFGS: 9733 13:48:26 -69.200797 4.0763 BFGS: 9734 13:48:26 -69.387151 1.7337 BFGS: 9735 13:48:26 -69.362003 1.5487 BFGS: 9736 13:48:26 -69.393213 1.5315 BFGS: 9737 13:48:26 -69.200723 4.0766 BFGS: 9738 13:48:26 -69.387151 1.7338 BFGS: 9739 13:48:26 -69.361992 1.5487 BFGS: 9740 13:48:26 -69.393207 1.5315 BFGS: 9741 13:48:26 -69.200649 4.0769 BFGS: 9742 13:48:26 -69.387151 1.7338 BFGS: 9743 13:48:26 -69.361980 1.5487 BFGS: 9744 13:48:26 -69.393201 1.5314 BFGS: 9745 13:48:26 -69.200575 4.0772 BFGS: 9746 13:48:26 -69.387151 1.7338 BFGS: 9747 13:48:26 -69.361968 1.5487 BFGS: 9748 13:48:26 -69.393195 1.5314 BFGS: 9749 13:48:26 -69.200500 4.0775 BFGS: 9750 13:48:26 -69.387151 1.7338 BFGS: 9751 13:48:27 -69.361956 1.5487 BFGS: 9752 13:48:27 -69.393189 1.5314 BFGS: 9753 13:48:27 -69.200426 4.0778 BFGS: 9754 13:48:27 -69.387151 1.7339 BFGS: 9755 13:48:27 -69.361945 1.5487 BFGS: 9756 13:48:27 -69.393183 1.5314 BFGS: 9757 13:48:27 -69.200352 4.0781 BFGS: 9758 13:48:27 -69.387151 1.7339 BFGS: 9759 13:48:27 -69.361933 1.5488 BFGS: 9760 13:48:27 -69.393178 1.5314 BFGS: 9761 13:48:27 -69.200278 4.0784 BFGS: 9762 13:48:27 -69.387151 1.7339 BFGS: 9763 13:48:27 -69.361921 1.5488 BFGS: 9764 13:48:27 -69.393172 1.5314 BFGS: 9765 13:48:27 -69.200204 4.0787 BFGS: 9766 13:48:27 -69.387151 1.7340 BFGS: 9767 13:48:27 -69.361909 1.5488 BFGS: 9768 13:48:27 -69.393166 1.5314 BFGS: 9769 13:48:27 -69.200130 4.0790 BFGS: 9770 13:48:27 -69.387151 1.7340 BFGS: 9771 13:48:27 -69.361898 1.5488 BFGS: 9772 13:48:27 -69.393160 1.5313 BFGS: 9773 13:48:27 -69.200056 4.0792 BFGS: 9774 13:48:28 -69.387151 1.7340 BFGS: 9775 13:48:28 -69.361886 1.5488 BFGS: 9776 13:48:28 -69.393154 1.5313 BFGS: 9777 13:48:28 -69.199981 4.0795 BFGS: 9778 13:48:28 -69.387150 1.7341 BFGS: 9779 13:48:28 -69.361874 1.5489 BFGS: 9780 13:48:28 -69.393148 1.5313 BFGS: 9781 13:48:28 -69.199907 4.0798 BFGS: 9782 13:48:28 -69.387150 1.7341 BFGS: 9783 13:48:28 -69.361862 1.5489 BFGS: 9784 13:48:28 -69.393142 1.5313 BFGS: 9785 13:48:28 -69.199833 4.0801 BFGS: 9786 13:48:28 -69.387150 1.7341 BFGS: 9787 13:48:28 -69.361851 1.5489 BFGS: 9788 13:48:28 -69.393136 1.5313 BFGS: 9789 13:48:28 -69.199758 4.0804 BFGS: 9790 13:48:28 -69.387150 1.7342 BFGS: 9791 13:48:28 -69.361839 1.5489 BFGS: 9792 13:48:28 -69.393130 1.5313 BFGS: 9793 13:48:28 -69.199684 4.0807 BFGS: 9794 13:48:28 -69.387150 1.7342 BFGS: 9795 13:48:28 -69.361827 1.5489 BFGS: 9796 13:48:28 -69.393124 1.5312 BFGS: 9797 13:48:28 -69.199610 4.0810 BFGS: 9798 13:48:29 -69.387150 1.7342 BFGS: 9799 13:48:29 -69.361815 1.5490 BFGS: 9800 13:48:29 -69.393119 1.5312 BFGS: 9801 13:48:29 -69.199535 4.0813 BFGS: 9802 13:48:29 -69.387150 1.7343 BFGS: 9803 13:48:29 -69.361803 1.5490 BFGS: 9804 13:48:29 -69.393113 1.5312 BFGS: 9805 13:48:29 -69.199461 4.0815 BFGS: 9806 13:48:29 -69.387150 1.7343 BFGS: 9807 13:48:29 -69.361791 1.5490 BFGS: 9808 13:48:29 -69.393107 1.5312 BFGS: 9809 13:48:29 -69.199387 4.0818 BFGS: 9810 13:48:29 -69.387150 1.7343 BFGS: 9811 13:48:29 -69.361779 1.5490 BFGS: 9812 13:48:29 -69.393101 1.5312 BFGS: 9813 13:48:29 -69.199312 4.0821 BFGS: 9814 13:48:29 -69.387150 1.7344 BFGS: 9815 13:48:29 -69.361768 1.5490 BFGS: 9816 13:48:29 -69.393095 1.5312 BFGS: 9817 13:48:29 -69.199238 4.0824 BFGS: 9818 13:48:29 -69.387150 1.7344 BFGS: 9819 13:48:29 -69.361756 1.5490 BFGS: 9820 13:48:29 -69.393089 1.5312 BFGS: 9821 13:48:29 -69.199163 4.0827 BFGS: 9822 13:48:30 -69.387150 1.7344 BFGS: 9823 13:48:30 -69.361744 1.5491 BFGS: 9824 13:48:30 -69.393083 1.5311 BFGS: 9825 13:48:30 -69.199089 4.0830 BFGS: 9826 13:48:30 -69.387150 1.7345 BFGS: 9827 13:48:30 -69.361732 1.5491 BFGS: 9828 13:48:30 -69.393077 1.5311 BFGS: 9829 13:48:30 -69.199014 4.0833 BFGS: 9830 13:48:30 -69.387150 1.7345 BFGS: 9831 13:48:30 -69.361720 1.5491 BFGS: 9832 13:48:30 -69.393071 1.5311 BFGS: 9833 13:48:30 -69.198940 4.0836 BFGS: 9834 13:48:30 -69.387149 1.7345 BFGS: 9835 13:48:30 -69.361708 1.5491 BFGS: 9836 13:48:30 -69.393065 1.5311 BFGS: 9837 13:48:30 -69.198865 4.0838 BFGS: 9838 13:48:30 -69.387149 1.7346 BFGS: 9839 13:48:30 -69.361696 1.5491 BFGS: 9840 13:48:30 -69.393059 1.5311 BFGS: 9841 13:48:30 -69.198791 4.0841 BFGS: 9842 13:48:30 -69.387149 1.7346 BFGS: 9843 13:48:30 -69.361684 1.5492 BFGS: 9844 13:48:30 -69.393053 1.5311 BFGS: 9845 13:48:30 -69.198716 4.0844 BFGS: 9846 13:48:31 -69.387149 1.7346 BFGS: 9847 13:48:31 -69.361672 1.5492 BFGS: 9848 13:48:31 -69.393047 1.5310 BFGS: 9849 13:48:31 -69.198641 4.0847 BFGS: 9850 13:48:31 -69.387149 1.7347 BFGS: 9851 13:48:31 -69.361660 1.5492 BFGS: 9852 13:48:31 -69.393041 1.5310 BFGS: 9853 13:48:31 -69.198567 4.0850 BFGS: 9854 13:48:31 -69.387149 1.7347 BFGS: 9855 13:48:31 -69.361648 1.5492 BFGS: 9856 13:48:31 -69.393035 1.5310 BFGS: 9857 13:48:31 -69.198492 4.0853 BFGS: 9858 13:48:31 -69.387149 1.7347 BFGS: 9859 13:48:31 -69.361636 1.5492 BFGS: 9860 13:48:31 -69.393029 1.5310 BFGS: 9861 13:48:31 -69.198417 4.0855 BFGS: 9862 13:48:31 -69.387149 1.7348 BFGS: 9863 13:48:31 -69.361624 1.5493 BFGS: 9864 13:48:31 -69.393023 1.5310 BFGS: 9865 13:48:31 -69.198343 4.0858 BFGS: 9866 13:48:31 -69.387149 1.7348 BFGS: 9867 13:48:31 -69.361612 1.5493 BFGS: 9868 13:48:31 -69.393017 1.5310 BFGS: 9869 13:48:32 -69.198268 4.0861 BFGS: 9870 13:48:32 -69.387149 1.7348 BFGS: 9871 13:48:32 -69.361600 1.5493 BFGS: 9872 13:48:32 -69.393011 1.5310 BFGS: 9873 13:48:32 -69.198193 4.0864 BFGS: 9874 13:48:32 -69.387149 1.7349 BFGS: 9875 13:48:32 -69.361588 1.5493 BFGS: 9876 13:48:32 -69.393005 1.5309 BFGS: 9877 13:48:32 -69.198118 4.0867 BFGS: 9878 13:48:32 -69.387149 1.7349 BFGS: 9879 13:48:32 -69.361576 1.5493 BFGS: 9880 13:48:32 -69.392999 1.5309 BFGS: 9881 13:48:32 -69.198043 4.0869 BFGS: 9882 13:48:32 -69.387149 1.7349 BFGS: 9883 13:48:32 -69.361564 1.5494 BFGS: 9884 13:48:32 -69.392993 1.5309 BFGS: 9885 13:48:32 -69.197969 4.0872 BFGS: 9886 13:48:32 -69.387149 1.7350 BFGS: 9887 13:48:32 -69.361552 1.5494 BFGS: 9888 13:48:32 -69.392987 1.5309 BFGS: 9889 13:48:32 -69.197894 4.0875 BFGS: 9890 13:48:32 -69.387148 1.7350 BFGS: 9891 13:48:32 -69.361540 1.5494 BFGS: 9892 13:48:32 -69.392981 1.5309 BFGS: 9893 13:48:33 -69.197819 4.0878 BFGS: 9894 13:48:33 -69.387148 1.7350 BFGS: 9895 13:48:33 -69.361528 1.5494 BFGS: 9896 13:48:33 -69.392975 1.5309 BFGS: 9897 13:48:33 -69.197744 4.0881 BFGS: 9898 13:48:33 -69.387148 1.7350 BFGS: 9899 13:48:33 -69.361515 1.5494 BFGS: 9900 13:48:33 -69.392969 1.5309 BFGS: 9901 13:48:33 -69.197669 4.0883 BFGS: 9902 13:48:33 -69.387148 1.7351 BFGS: 9903 13:48:33 -69.361503 1.5494 BFGS: 9904 13:48:33 -69.392963 1.5308 BFGS: 9905 13:48:33 -69.197594 4.0886 BFGS: 9906 13:48:33 -69.387148 1.7351 BFGS: 9907 13:48:33 -69.361491 1.5495 BFGS: 9908 13:48:33 -69.392957 1.5308 BFGS: 9909 13:48:33 -69.197519 4.0889 BFGS: 9910 13:48:33 -69.387148 1.7351 BFGS: 9911 13:48:33 -69.361479 1.5495 BFGS: 9912 13:48:33 -69.392950 1.5308 BFGS: 9913 13:48:33 -69.197444 4.0892 BFGS: 9914 13:48:33 -69.387148 1.7352 BFGS: 9915 13:48:33 -69.361467 1.5495 BFGS: 9916 13:48:33 -69.392944 1.5308 BFGS: 9917 13:48:34 -69.197369 4.0895 BFGS: 9918 13:48:34 -69.387148 1.7352 BFGS: 9919 13:48:34 -69.361455 1.5495 BFGS: 9920 13:48:34 -69.392938 1.5308 BFGS: 9921 13:48:34 -69.197294 4.0897 BFGS: 9922 13:48:34 -69.387148 1.7352 BFGS: 9923 13:48:34 -69.361443 1.5495 BFGS: 9924 13:48:34 -69.392932 1.5308 BFGS: 9925 13:48:34 -69.197219 4.0900 BFGS: 9926 13:48:34 -69.387148 1.7353 BFGS: 9927 13:48:34 -69.361430 1.5496 BFGS: 9928 13:48:34 -69.392926 1.5307 BFGS: 9929 13:48:34 -69.197144 4.0903 BFGS: 9930 13:48:34 -69.387148 1.7353 BFGS: 9931 13:48:34 -69.361418 1.5496 BFGS: 9932 13:48:34 -69.392920 1.5307 BFGS: 9933 13:48:34 -69.197069 4.0906 BFGS: 9934 13:48:34 -69.387148 1.7353 BFGS: 9935 13:48:34 -69.361406 1.5496 BFGS: 9936 13:48:34 -69.392914 1.5307 BFGS: 9937 13:48:34 -69.196994 4.0909 BFGS: 9938 13:48:34 -69.387148 1.7354 BFGS: 9939 13:48:34 -69.361394 1.5496 BFGS: 9940 13:48:34 -69.392908 1.5307 BFGS: 9941 13:48:35 -69.196919 4.0911 BFGS: 9942 13:48:35 -69.387148 1.7354 BFGS: 9943 13:48:35 -69.361382 1.5496 BFGS: 9944 13:48:35 -69.392902 1.5307 BFGS: 9945 13:48:35 -69.196844 4.0914 BFGS: 9946 13:48:35 -69.387148 1.7354 BFGS: 9947 13:48:35 -69.361369 1.5497 BFGS: 9948 13:48:35 -69.392896 1.5307 BFGS: 9949 13:48:35 -69.196768 4.0917 BFGS: 9950 13:48:35 -69.387147 1.7355 BFGS: 9951 13:48:35 -69.361357 1.5497 BFGS: 9952 13:48:35 -69.392889 1.5307 BFGS: 9953 13:48:35 -69.196693 4.0920 BFGS: 9954 13:48:35 -69.387147 1.7355 BFGS: 9955 13:48:35 -69.361345 1.5497 BFGS: 9956 13:48:35 -69.392883 1.5306 BFGS: 9957 13:48:35 -69.196618 4.0922 BFGS: 9958 13:48:35 -69.387147 1.7355 BFGS: 9959 13:48:35 -69.361333 1.5497 BFGS: 9960 13:48:35 -69.392877 1.5306 BFGS: 9961 13:48:35 -69.196543 4.0925 BFGS: 9962 13:48:35 -69.387147 1.7355 BFGS: 9963 13:48:35 -69.361320 1.5498 BFGS: 9964 13:48:36 -69.392871 1.5306 BFGS: 9965 13:48:36 -69.196468 4.0928 BFGS: 9966 13:48:36 -69.387147 1.7356 BFGS: 9967 13:48:36 -69.361308 1.5498 BFGS: 9968 13:48:36 -69.392865 1.5306 BFGS: 9969 13:48:36 -69.196392 4.0931 BFGS: 9970 13:48:36 -69.387147 1.7356 BFGS: 9971 13:48:36 -69.361296 1.5498 BFGS: 9972 13:48:36 -69.392859 1.5306 BFGS: 9973 13:48:36 -69.196317 4.0933 BFGS: 9974 13:48:36 -69.387147 1.7356 BFGS: 9975 13:48:36 -69.361283 1.5498 BFGS: 9976 13:48:36 -69.392853 1.5306 BFGS: 9977 13:48:36 -69.196242 4.0936 BFGS: 9978 13:48:36 -69.387147 1.7357 BFGS: 9979 13:48:36 -69.361271 1.5498 BFGS: 9980 13:48:36 -69.392846 1.5305 BFGS: 9981 13:48:36 -69.196166 4.0939 BFGS: 9982 13:48:36 -69.387147 1.7357 BFGS: 9983 13:48:36 -69.361259 1.5499 BFGS: 9984 13:48:36 -69.392840 1.5305 BFGS: 9985 13:48:36 -69.196091 4.0941 BFGS: 9986 13:48:36 -69.387147 1.7357 BFGS: 9987 13:48:36 -69.361246 1.5499 BFGS: 9988 13:48:37 -69.392834 1.5305 BFGS: 9989 13:48:37 -69.196015 4.0944 BFGS: 9990 13:48:37 -69.387147 1.7358 BFGS: 9991 13:48:37 -69.361234 1.5499 BFGS: 9992 13:48:37 -69.392828 1.5305 BFGS: 9993 13:48:37 -69.195940 4.0947 BFGS: 9994 13:48:37 -69.387147 1.7358 BFGS: 9995 13:48:37 -69.361222 1.5499 BFGS: 9996 13:48:37 -69.392822 1.5305 BFGS: 9997 13:48:37 -69.195865 4.0950 BFGS: 9998 13:48:37 -69.387147 1.7358 BFGS: 9999 13:48:37 -69.361209 1.5499 BFGS: 10000 13:48:37 -69.392816 1.5305 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.606867753218785 eV/Angstrom Maximum stress component: 0.12815421430326077 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.89731770e-31 1.50608110e-29 0.00000000e+00] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.24894468e-30 5.00000000e-01 2.50000000e-01] [8.01948954e-01 2.50000000e-01 1.25000000e-01] [1.98051046e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 1.98051046e-01 8.75000000e-01] [7.50000000e-01 8.01948954e-01 8.75000000e-01] [6.98051046e-01 2.50000000e-01 6.25000000e-01] [3.01948954e-01 7.50000000e-01 6.25000000e-01] [7.50000000e-01 6.98051046e-01 3.75000000e-01] [2.50000000e-01 3.01948954e-01 3.75000000e-01]] cellpar = Cell([[3.7768790603408076, 3.454714639301613e-35, 1.1986887005819713e-36], [2.0439956109454154e-35, 3.776879060340806, -3.0236054251430634e-16], [-6.713139068880955e-36, -5.30894303103789e-16, 6.616564522297415]]) forces = [[ 5.95886447e-30 -1.25640528e-45 1.56586472e-29] [ 5.95886447e-30 -3.35041408e-45 4.17563926e-29] [ 5.95886447e-30 1.00512423e-44 -1.25269178e-28] [ 5.95886447e-30 -5.02562113e-45 6.26345889e-29] [-1.60686775e+00 -4.02223499e-29 -1.56586477e-29] [ 1.60686775e+00 7.15063883e-29 -5.21954903e-29] [ 2.38354666e-29 1.60686775e+00 -1.28638857e-16] [-8.69614987e-36 -1.60686775e+00 1.28638857e-16] [ 1.60686775e+00 -1.19177142e-29 -6.26345884e-29] [-1.60686775e+00 -6.55475239e-29 -2.08781968e-29] [ 2.38354666e-29 1.60686775e+00 -1.28638857e-16] [-2.38354666e-29 -1.60686775e+00 1.28638857e-16]] stress = [-1.28154214e-01 -1.28154214e-01 -1.15738950e-01 -4.13813589e-17 2.30364305e-37 8.53284970e-53] energy per atom = -5.675268228752189 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0