element(s): ['C', 'H'] AFLOW prototype label: AB_cI16_199_a_a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3206', '0.088952473', '0.44338402'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H'] representative atom coordinates = [[0.08895247 0.08895247 0.08895247] [0.44338402 0.44338402 0.44338402]] spacegroup = 199 cell = [[4.3206, 0, 0], [0, 4.3206, 0], [0, 0, 4.3206]] ========================================= Step Time Energy fmax BFGS: 0 11:34:40 -82.274732 1.627061 BFGS: 1 11:34:40 -82.477056 1.425010 BFGS: 2 11:34:40 -82.659004 0.849022 BFGS: 3 11:34:40 -82.724254 0.537313 BFGS: 4 11:34:40 -82.818651 0.709485 BFGS: 5 11:34:40 -82.925535 0.930569 BFGS: 6 11:34:40 -83.041459 0.987842 BFGS: 7 11:34:41 -83.157083 0.924627 BFGS: 8 11:34:41 -83.262283 0.790218 BFGS: 9 11:34:41 -83.351031 0.618672 BFGS: 10 11:34:41 -83.419495 0.432376 BFGS: 11 11:34:41 -83.465539 0.239064 BFGS: 12 11:34:41 -83.457049 0.067798 BFGS: 13 11:34:41 -83.457755 0.026730 BFGS: 14 11:34:41 -83.457437 0.084238 BFGS: 15 11:34:41 -83.457835 0.018237 BFGS: 16 11:34:41 -83.457875 0.014809 BFGS: 17 11:34:41 -83.457388 0.083828 BFGS: 18 11:34:42 -83.457899 0.012580 BFGS: 19 11:34:42 -83.457915 0.010935 BFGS: 20 11:34:42 -83.457386 0.083601 BFGS: 21 11:34:42 -83.457925 0.009673 BFGS: 22 11:34:42 -83.457896 0.057981 BFGS: 23 11:34:42 -83.457926 0.009527 BFGS: 24 11:34:42 -83.457927 0.034360 BFGS: 25 11:34:42 -83.457927 0.009500 BFGS: 26 11:34:42 -83.457927 0.009480 BFGS: 27 11:34:42 -83.457386 0.083603 BFGS: 28 11:34:42 -83.457889 0.059213 BFGS: 29 11:34:42 -83.457620 0.029115 BFGS: 30 11:34:43 -83.457762 0.022397 BFGS: 31 11:34:43 -83.457390 0.083532 BFGS: 32 11:34:43 -83.457838 0.017679 BFGS: 33 11:34:43 -83.457878 0.014596 BFGS: 34 11:34:43 -83.457387 0.083601 BFGS: 35 11:34:43 -83.457901 0.012425 BFGS: 36 11:34:43 -83.457916 0.010817 BFGS: 37 11:34:43 -83.457386 0.083599 BFGS: 38 11:34:43 -83.457926 0.009578 BFGS: 39 11:34:43 -83.457893 0.058629 BFGS: 40 11:34:43 -83.457927 0.009436 BFGS: 41 11:34:44 -83.457924 0.046637 BFGS: 42 11:34:44 -83.457927 0.009415 BFGS: 43 11:34:44 -83.457927 0.037635 BFGS: 44 11:34:44 -83.457927 0.009412 BFGS: 45 11:34:44 -83.457927 0.027559 BFGS: 46 11:34:44 -83.457927 0.009411 BFGS: 47 11:34:44 -83.457927 0.009411 BFGS: 48 11:34:44 -83.457386 0.083637 BFGS: 49 11:34:44 -83.457886 0.059619 BFGS: 50 11:34:44 -83.457613 0.029443 BFGS: 51 11:34:44 -83.457759 0.022571 BFGS: 52 11:34:45 -83.457390 0.083556 BFGS: 53 11:34:45 -83.457836 0.017783 BFGS: 54 11:34:45 -83.457877 0.014665 BFGS: 55 11:34:45 -83.457387 0.083604 BFGS: 56 11:34:45 -83.457901 0.012475 BFGS: 57 11:34:45 -83.457916 0.010855 BFGS: 58 11:34:45 -83.457386 0.083599 BFGS: 59 11:34:45 -83.457926 0.009608 BFGS: 60 11:34:45 -83.457894 0.058432 BFGS: 61 11:34:45 -83.457927 0.009465 BFGS: 62 11:34:45 -83.457925 0.045000 BFGS: 63 11:34:46 -83.457927 0.009443 BFGS: 64 11:34:46 -83.457927 0.009426 BFGS: 65 11:34:46 -83.457386 0.083612 BFGS: 66 11:34:46 -83.457887 0.059530 BFGS: 67 11:34:46 -83.457615 0.029356 BFGS: 68 11:34:46 -83.457760 0.022530 BFGS: 69 11:34:46 -83.457390 0.083537 BFGS: 70 11:34:46 -83.457837 0.017761 BFGS: 71 11:34:46 -83.457877 0.014651 BFGS: 72 11:34:46 -83.457387 0.083602 BFGS: 73 11:34:46 -83.457901 0.012465 BFGS: 74 11:34:46 -83.457916 0.010847 BFGS: 75 11:34:47 -83.457386 0.083599 BFGS: 76 11:34:47 -83.457926 0.009601 BFGS: 77 11:34:47 -83.457893 0.058474 BFGS: 78 11:34:47 -83.457927 0.009458 BFGS: 79 11:34:47 -83.457925 0.045392 BFGS: 80 11:34:47 -83.457927 0.009437 BFGS: 81 11:34:47 -83.457927 0.009420 BFGS: 82 11:34:47 -83.457386 0.083612 BFGS: 83 11:34:47 -83.457887 0.059564 BFGS: 84 11:34:47 -83.457614 0.029381 BFGS: 85 11:34:47 -83.457759 0.022544 BFGS: 86 11:34:47 -83.457390 0.083537 BFGS: 87 11:34:47 -83.457837 0.017769 BFGS: 88 11:34:48 -83.457877 0.014657 BFGS: 89 11:34:48 -83.457387 0.083602 BFGS: 90 11:34:48 -83.457901 0.012469 BFGS: 91 11:34:48 -83.457916 0.010851 BFGS: 92 11:34:48 -83.457386 0.083599 BFGS: 93 11:34:48 -83.457926 0.009604 BFGS: 94 11:34:48 -83.457894 0.058457 BFGS: 95 11:34:48 -83.457927 0.009461 BFGS: 96 11:34:48 -83.457925 0.045244 BFGS: 97 11:34:48 -83.457927 0.009440 BFGS: 98 11:34:48 -83.457927 0.009423 BFGS: 99 11:34:49 -83.457386 0.083612 BFGS: 100 11:34:49 -83.457887 0.059551 BFGS: 101 11:34:49 -83.457614 0.029371 BFGS: 102 11:34:49 -83.457760 0.022539 BFGS: 103 11:34:49 -83.457390 0.083537 BFGS: 104 11:34:49 -83.457837 0.017766 BFGS: 105 11:34:49 -83.457877 0.014654 BFGS: 106 11:34:49 -83.457387 0.083602 BFGS: 107 11:34:49 -83.457901 0.012468 BFGS: 108 11:34:49 -83.457916 0.010849 BFGS: 109 11:34:49 -83.457386 0.083599 BFGS: 110 11:34:49 -83.457926 0.009603 BFGS: 111 11:34:50 -83.457893 0.058464 BFGS: 112 11:34:50 -83.457927 0.009460 BFGS: 113 11:34:50 -83.457925 0.045302 BFGS: 114 11:34:50 -83.457927 0.009439 BFGS: 115 11:34:50 -83.457927 0.009422 BFGS: 116 11:34:50 -83.457386 0.083612 BFGS: 117 11:34:50 -83.457887 0.059556 BFGS: 118 11:34:50 -83.457614 0.029375 BFGS: 119 11:34:50 -83.457760 0.022541 BFGS: 120 11:34:50 -83.457390 0.083537 BFGS: 121 11:34:50 -83.457837 0.017767 BFGS: 122 11:34:50 -83.457877 0.014655 BFGS: 123 11:34:51 -83.457387 0.083602 BFGS: 124 11:34:51 -83.457901 0.012468 BFGS: 125 11:34:51 -83.457916 0.010850 BFGS: 126 11:34:51 -83.457386 0.083599 BFGS: 127 11:34:51 -83.457926 0.009603 BFGS: 128 11:34:51 -83.457893 0.058461 BFGS: 129 11:34:51 -83.457927 0.009460 BFGS: 130 11:34:51 -83.457925 0.045279 BFGS: 131 11:34:51 -83.457927 0.009439 BFGS: 132 11:34:51 -83.457927 0.009422 BFGS: 133 11:34:51 -83.457386 0.083612 BFGS: 134 11:34:51 -83.457887 0.059554 BFGS: 135 11:34:51 -83.457614 0.029374 BFGS: 136 11:34:52 -83.457760 0.022540 BFGS: 137 11:34:52 -83.457390 0.083537 BFGS: 138 11:34:52 -83.457837 0.017767 BFGS: 139 11:34:52 -83.457877 0.014655 BFGS: 140 11:34:52 -83.457387 0.083602 BFGS: 141 11:34:52 -83.457901 0.012468 BFGS: 142 11:34:52 -83.457916 0.010850 BFGS: 143 11:34:52 -83.457386 0.083599 BFGS: 144 11:34:52 -83.457926 0.009603 BFGS: 145 11:34:52 -83.457893 0.058462 BFGS: 146 11:34:52 -83.457927 0.009460 BFGS: 147 11:34:53 -83.457925 0.045288 BFGS: 148 11:34:53 -83.457927 0.009439 BFGS: 149 11:34:53 -83.457927 0.009422 BFGS: 150 11:34:53 -83.457386 0.083612 BFGS: 151 11:34:53 -83.457887 0.059554 BFGS: 152 11:34:53 -83.457614 0.029374 BFGS: 153 11:34:53 -83.457760 0.022540 BFGS: 154 11:34:53 -83.457390 0.083537 BFGS: 155 11:34:53 -83.457837 0.017767 BFGS: 156 11:34:53 -83.457877 0.014655 BFGS: 157 11:34:53 -83.457387 0.083602 BFGS: 158 11:34:53 -83.457901 0.012468 BFGS: 159 11:34:54 -83.457916 0.010850 BFGS: 160 11:34:54 -83.457386 0.083599 BFGS: 161 11:34:54 -83.457926 0.009603 BFGS: 162 11:34:54 -83.457893 0.058462 BFGS: 163 11:34:54 -83.457927 0.009460 BFGS: 164 11:34:54 -83.457925 0.045285 BFGS: 165 11:34:54 -83.457927 0.009439 BFGS: 166 11:34:54 -83.457927 0.009422 BFGS: 167 11:34:54 -83.457386 0.083612 BFGS: 168 11:34:54 -83.457887 0.059554 BFGS: 169 11:34:54 -83.457614 0.029374 BFGS: 170 11:34:54 -83.457760 0.022540 BFGS: 171 11:34:54 -83.457390 0.083537 BFGS: 172 11:34:55 -83.457837 0.017767 BFGS: 173 11:34:55 -83.457877 0.014655 BFGS: 174 11:34:55 -83.457387 0.083602 BFGS: 175 11:34:55 -83.457901 0.012468 BFGS: 176 11:34:55 -83.457916 0.010850 BFGS: 177 11:34:55 -83.457386 0.083599 BFGS: 178 11:34:55 -83.457926 0.009603 BFGS: 179 11:34:55 -83.457893 0.058462 BFGS: 180 11:34:55 -83.457927 0.009460 BFGS: 181 11:34:55 -83.457925 0.045286 BFGS: 182 11:34:55 -83.457927 0.009439 BFGS: 183 11:34:55 -83.457927 0.009422 BFGS: 184 11:34:56 -83.457386 0.083612 BFGS: 185 11:34:56 -83.457887 0.059554 BFGS: 186 11:34:56 -83.457614 0.029374 BFGS: 187 11:34:56 -83.457760 0.022540 BFGS: 188 11:34:56 -83.457390 0.083537 BFGS: 189 11:34:56 -83.457837 0.017767 BFGS: 190 11:34:56 -83.457877 0.014655 BFGS: 191 11:34:56 -83.457387 0.083602 BFGS: 192 11:34:56 -83.457901 0.012468 BFGS: 193 11:34:56 -83.457916 0.010850 BFGS: 194 11:34:56 -83.457386 0.083599 BFGS: 195 11:34:56 -83.457926 0.009603 BFGS: 196 11:34:57 -83.457893 0.058462 BFGS: 197 11:34:57 -83.457927 0.009460 BFGS: 198 11:34:57 -83.457925 0.045286 BFGS: 199 11:34:57 -83.457927 0.009439 BFGS: 200 11:34:57 -83.457927 0.009422 BFGS: 201 11:34:57 -83.457386 0.083612 BFGS: 202 11:34:57 -83.457887 0.059554 BFGS: 203 11:34:57 -83.457614 0.029374 BFGS: 204 11:34:57 -83.457760 0.022540 BFGS: 205 11:34:57 -83.457390 0.083537 BFGS: 206 11:34:57 -83.457837 0.017767 BFGS: 207 11:34:57 -83.457877 0.014655 BFGS: 208 11:34:58 -83.457387 0.083602 BFGS: 209 11:34:58 -83.457901 0.012468 BFGS: 210 11:34:58 -83.457916 0.010850 BFGS: 211 11:34:58 -83.457386 0.083599 BFGS: 212 11:34:58 -83.457926 0.009603 BFGS: 213 11:34:58 -83.457893 0.058462 BFGS: 214 11:34:58 -83.457927 0.009460 BFGS: 215 11:34:58 -83.457925 0.045286 BFGS: 216 11:34:58 -83.457927 0.009439 BFGS: 217 11:34:58 -83.457927 0.009422 BFGS: 218 11:34:58 -83.457386 0.083612 BFGS: 219 11:34:58 -83.457887 0.059554 BFGS: 220 11:34:58 -83.457614 0.029374 BFGS: 221 11:34:59 -83.457760 0.022540 BFGS: 222 11:34:59 -83.457390 0.083537 BFGS: 223 11:34:59 -83.457837 0.017767 BFGS: 224 11:34:59 -83.457877 0.014655 BFGS: 225 11:34:59 -83.457387 0.083602 BFGS: 226 11:34:59 -83.457901 0.012468 BFGS: 227 11:34:59 -83.457916 0.010850 BFGS: 228 11:34:59 -83.457386 0.083599 BFGS: 229 11:34:59 -83.457926 0.009603 BFGS: 230 11:34:59 -83.457893 0.058462 BFGS: 231 11:34:59 -83.457927 0.009460 BFGS: 232 11:34:59 -83.457925 0.045286 BFGS: 233 11:35:00 -83.457927 0.009439 BFGS: 234 11:35:00 -83.457927 0.009422 BFGS: 235 11:35:00 -83.457386 0.083613 BFGS: 236 11:35:00 -83.457887 0.059554 BFGS: 237 11:35:00 -83.457614 0.029374 BFGS: 238 11:35:00 -83.457760 0.022540 BFGS: 239 11:35:00 -83.457390 0.083537 BFGS: 240 11:35:00 -83.457837 0.017767 BFGS: 241 11:35:00 -83.457877 0.014655 BFGS: 242 11:35:00 -83.457387 0.083602 BFGS: 243 11:35:00 -83.457901 0.012468 BFGS: 244 11:35:00 -83.457916 0.010850 BFGS: 245 11:35:01 -83.457386 0.083599 BFGS: 246 11:35:01 -83.457926 0.009603 BFGS: 247 11:35:01 -83.457893 0.058462 BFGS: 248 11:35:01 -83.457927 0.009460 BFGS: 249 11:35:01 -83.457925 0.045286 BFGS: 250 11:35:01 -83.457927 0.009439 BFGS: 251 11:35:01 -83.457927 0.009422 BFGS: 252 11:35:01 -83.457386 0.083613 BFGS: 253 11:35:01 -83.457887 0.059554 BFGS: 254 11:35:01 -83.457614 0.029374 BFGS: 255 11:35:01 -83.457760 0.022540 BFGS: 256 11:35:01 -83.457390 0.083536 BFGS: 257 11:35:01 -83.457837 0.017767 BFGS: 258 11:35:02 -83.457877 0.014655 BFGS: 259 11:35:02 -83.457387 0.083602 BFGS: 260 11:35:02 -83.457901 0.012468 BFGS: 261 11:35:02 -83.457916 0.010850 BFGS: 262 11:35:02 -83.457386 0.083599 BFGS: 263 11:35:02 -83.457926 0.009603 BFGS: 264 11:35:02 -83.457893 0.058462 BFGS: 265 11:35:02 -83.457927 0.009460 BFGS: 266 11:35:02 -83.457925 0.045286 BFGS: 267 11:35:02 -83.457927 0.009439 BFGS: 268 11:35:02 -83.457927 0.009422 BFGS: 269 11:35:02 -83.457386 0.083613 BFGS: 270 11:35:03 -83.457887 0.059554 BFGS: 271 11:35:03 -83.457614 0.029374 BFGS: 272 11:35:03 -83.457760 0.022540 BFGS: 273 11:35:03 -83.457390 0.083536 BFGS: 274 11:35:03 -83.457837 0.017767 BFGS: 275 11:35:03 -83.457877 0.014655 BFGS: 276 11:35:03 -83.457387 0.083602 BFGS: 277 11:35:03 -83.457901 0.012468 BFGS: 278 11:35:03 -83.457916 0.010850 BFGS: 279 11:35:03 -83.457386 0.083599 BFGS: 280 11:35:03 -83.457926 0.009603 BFGS: 281 11:35:03 -83.457893 0.058462 BFGS: 282 11:35:04 -83.457927 0.009460 BFGS: 283 11:35:04 -83.457925 0.045286 BFGS: 284 11:35:04 -83.457927 0.009439 BFGS: 285 11:35:04 -83.457927 0.009422 BFGS: 286 11:35:04 -83.457386 0.083613 BFGS: 287 11:35:04 -83.457887 0.059554 BFGS: 288 11:35:04 -83.457614 0.029374 BFGS: 289 11:35:04 -83.457760 0.022540 BFGS: 290 11:35:04 -83.457390 0.083536 BFGS: 291 11:35:04 -83.457837 0.017767 BFGS: 292 11:35:04 -83.457877 0.014655 BFGS: 293 11:35:04 -83.457387 0.083602 BFGS: 294 11:35:04 -83.457901 0.012468 BFGS: 295 11:35:05 -83.457916 0.010850 BFGS: 296 11:35:05 -83.457386 0.083599 BFGS: 297 11:35:05 -83.457926 0.009603 BFGS: 298 11:35:05 -83.457893 0.058462 BFGS: 299 11:35:05 -83.457927 0.009460 BFGS: 300 11:35:05 -83.457925 0.045286 BFGS: 301 11:35:05 -83.457927 0.009439 BFGS: 302 11:35:05 -83.457927 0.009422 BFGS: 303 11:35:05 -83.457386 0.083613 BFGS: 304 11:35:05 -83.457887 0.059554 BFGS: 305 11:35:05 -83.457614 0.029374 BFGS: 306 11:35:05 -83.457760 0.022540 BFGS: 307 11:35:06 -83.457390 0.083536 BFGS: 308 11:35:06 -83.457837 0.017767 BFGS: 309 11:35:06 -83.457877 0.014655 BFGS: 310 11:35:06 -83.457387 0.083602 BFGS: 311 11:35:06 -83.457901 0.012468 BFGS: 312 11:35:06 -83.457916 0.010850 BFGS: 313 11:35:06 -83.457386 0.083599 BFGS: 314 11:35:06 -83.457926 0.009603 BFGS: 315 11:35:06 -83.457893 0.058462 BFGS: 316 11:35:06 -83.457927 0.009460 BFGS: 317 11:35:06 -83.457925 0.045286 BFGS: 318 11:35:06 -83.457927 0.009439 BFGS: 319 11:35:07 -83.457927 0.009422 BFGS: 320 11:35:07 -83.457386 0.083613 BFGS: 321 11:35:07 -83.457887 0.059554 BFGS: 322 11:35:07 -83.457614 0.029374 BFGS: 323 11:35:07 -83.457760 0.022540 BFGS: 324 11:35:07 -83.457390 0.083536 BFGS: 325 11:35:07 -83.457837 0.017767 BFGS: 326 11:35:07 -83.457877 0.014655 BFGS: 327 11:35:07 -83.457387 0.083602 BFGS: 328 11:35:07 -83.457901 0.012468 BFGS: 329 11:35:07 -83.457916 0.010850 BFGS: 330 11:35:07 -83.457386 0.083599 BFGS: 331 11:35:08 -83.457926 0.009603 BFGS: 332 11:35:08 -83.457893 0.058462 BFGS: 333 11:35:08 -83.457927 0.009460 BFGS: 334 11:35:08 -83.457925 0.045286 BFGS: 335 11:35:08 -83.457927 0.009439 BFGS: 336 11:35:08 -83.457927 0.009422 BFGS: 337 11:35:08 -83.457386 0.083613 BFGS: 338 11:35:08 -83.457887 0.059554 BFGS: 339 11:35:08 -83.457614 0.029374 BFGS: 340 11:35:08 -83.457760 0.022540 BFGS: 341 11:35:08 -83.457390 0.083536 BFGS: 342 11:35:08 -83.457837 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0.083602 BFGS: 9831 11:47:55 -83.457901 0.012468 BFGS: 9832 11:47:55 -83.457916 0.010850 BFGS: 9833 11:47:55 -83.457386 0.083601 BFGS: 9834 11:47:55 -83.457926 0.009603 BFGS: 9835 11:47:55 -83.457893 0.058462 BFGS: 9836 11:47:55 -83.457927 0.009460 BFGS: 9837 11:47:55 -83.457925 0.045286 BFGS: 9838 11:47:55 -83.457927 0.009439 BFGS: 9839 11:47:55 -83.457927 0.009422 BFGS: 9840 11:47:55 -83.457386 0.083624 BFGS: 9841 11:47:56 -83.457887 0.059555 BFGS: 9842 11:47:56 -83.457614 0.029388 BFGS: 9843 11:47:56 -83.457760 0.022535 BFGS: 9844 11:47:56 -83.457390 0.083512 BFGS: 9845 11:47:56 -83.457837 0.017766 BFGS: 9846 11:47:56 -83.457877 0.014656 BFGS: 9847 11:47:56 -83.457387 0.083602 BFGS: 9848 11:47:56 -83.457901 0.012468 BFGS: 9849 11:47:56 -83.457916 0.010850 BFGS: 9850 11:47:56 -83.457386 0.083601 BFGS: 9851 11:47:56 -83.457926 0.009603 BFGS: 9852 11:47:56 -83.457893 0.058462 BFGS: 9853 11:47:57 -83.457927 0.009460 BFGS: 9854 11:47:57 -83.457925 0.045286 BFGS: 9855 11:47:57 -83.457927 0.009439 BFGS: 9856 11:47:57 -83.457927 0.009422 BFGS: 9857 11:47:57 -83.457386 0.083624 BFGS: 9858 11:47:57 -83.457887 0.059555 BFGS: 9859 11:47:57 -83.457614 0.029388 BFGS: 9860 11:47:57 -83.457760 0.022535 BFGS: 9861 11:47:57 -83.457390 0.083512 BFGS: 9862 11:47:57 -83.457837 0.017766 BFGS: 9863 11:47:57 -83.457877 0.014656 BFGS: 9864 11:47:57 -83.457387 0.083602 BFGS: 9865 11:47:57 -83.457901 0.012468 BFGS: 9866 11:47:58 -83.457916 0.010850 BFGS: 9867 11:47:58 -83.457386 0.083601 BFGS: 9868 11:47:58 -83.457926 0.009603 BFGS: 9869 11:47:58 -83.457893 0.058462 BFGS: 9870 11:47:58 -83.457927 0.009460 BFGS: 9871 11:47:58 -83.457925 0.045286 BFGS: 9872 11:47:58 -83.457927 0.009439 BFGS: 9873 11:47:58 -83.457927 0.009422 BFGS: 9874 11:47:58 -83.457386 0.083624 BFGS: 9875 11:47:58 -83.457887 0.059555 BFGS: 9876 11:47:58 -83.457614 0.029388 BFGS: 9877 11:47:58 -83.457760 0.022535 BFGS: 9878 11:47:59 -83.457390 0.083512 BFGS: 9879 11:47:59 -83.457837 0.017766 BFGS: 9880 11:47:59 -83.457877 0.014656 BFGS: 9881 11:47:59 -83.457387 0.083602 BFGS: 9882 11:47:59 -83.457901 0.012468 BFGS: 9883 11:47:59 -83.457916 0.010850 BFGS: 9884 11:47:59 -83.457386 0.083601 BFGS: 9885 11:47:59 -83.457926 0.009603 BFGS: 9886 11:47:59 -83.457893 0.058462 BFGS: 9887 11:47:59 -83.457927 0.009460 BFGS: 9888 11:47:59 -83.457925 0.045286 BFGS: 9889 11:47:59 -83.457927 0.009439 BFGS: 9890 11:47:59 -83.457927 0.009422 BFGS: 9891 11:48:00 -83.457386 0.083624 BFGS: 9892 11:48:00 -83.457887 0.059555 BFGS: 9893 11:48:00 -83.457614 0.029389 BFGS: 9894 11:48:00 -83.457760 0.022535 BFGS: 9895 11:48:00 -83.457390 0.083512 BFGS: 9896 11:48:00 -83.457837 0.017766 BFGS: 9897 11:48:00 -83.457877 0.014656 BFGS: 9898 11:48:00 -83.457387 0.083602 BFGS: 9899 11:48:00 -83.457901 0.012468 BFGS: 9900 11:48:00 -83.457916 0.010850 BFGS: 9901 11:48:00 -83.457386 0.083601 BFGS: 9902 11:48:00 -83.457926 0.009603 BFGS: 9903 11:48:01 -83.457893 0.058462 BFGS: 9904 11:48:01 -83.457927 0.009460 BFGS: 9905 11:48:01 -83.457925 0.045286 BFGS: 9906 11:48:01 -83.457927 0.009439 BFGS: 9907 11:48:01 -83.457927 0.009422 BFGS: 9908 11:48:01 -83.457386 0.083624 BFGS: 9909 11:48:01 -83.457887 0.059555 BFGS: 9910 11:48:01 -83.457614 0.029389 BFGS: 9911 11:48:01 -83.457760 0.022535 BFGS: 9912 11:48:01 -83.457390 0.083512 BFGS: 9913 11:48:01 -83.457837 0.017766 BFGS: 9914 11:48:01 -83.457877 0.014656 BFGS: 9915 11:48:02 -83.457387 0.083602 BFGS: 9916 11:48:02 -83.457901 0.012468 BFGS: 9917 11:48:02 -83.457916 0.010850 BFGS: 9918 11:48:02 -83.457386 0.083601 BFGS: 9919 11:48:02 -83.457926 0.009603 BFGS: 9920 11:48:02 -83.457893 0.058462 BFGS: 9921 11:48:02 -83.457927 0.009460 BFGS: 9922 11:48:02 -83.457925 0.045286 BFGS: 9923 11:48:02 -83.457927 0.009439 BFGS: 9924 11:48:02 -83.457927 0.009422 BFGS: 9925 11:48:02 -83.457386 0.083624 BFGS: 9926 11:48:02 -83.457887 0.059555 BFGS: 9927 11:48:02 -83.457614 0.029389 BFGS: 9928 11:48:03 -83.457760 0.022535 BFGS: 9929 11:48:03 -83.457390 0.083512 BFGS: 9930 11:48:03 -83.457837 0.017766 BFGS: 9931 11:48:03 -83.457877 0.014656 BFGS: 9932 11:48:03 -83.457387 0.083602 BFGS: 9933 11:48:03 -83.457901 0.012468 BFGS: 9934 11:48:03 -83.457916 0.010850 BFGS: 9935 11:48:03 -83.457386 0.083601 BFGS: 9936 11:48:03 -83.457926 0.009603 BFGS: 9937 11:48:03 -83.457893 0.058462 BFGS: 9938 11:48:03 -83.457927 0.009460 BFGS: 9939 11:48:03 -83.457925 0.045286 BFGS: 9940 11:48:04 -83.457927 0.009439 BFGS: 9941 11:48:04 -83.457927 0.009422 BFGS: 9942 11:48:04 -83.457386 0.083624 BFGS: 9943 11:48:04 -83.457887 0.059555 BFGS: 9944 11:48:04 -83.457614 0.029389 BFGS: 9945 11:48:04 -83.457760 0.022535 BFGS: 9946 11:48:04 -83.457390 0.083512 BFGS: 9947 11:48:04 -83.457837 0.017766 BFGS: 9948 11:48:04 -83.457877 0.014656 BFGS: 9949 11:48:04 -83.457387 0.083602 BFGS: 9950 11:48:04 -83.457901 0.012468 BFGS: 9951 11:48:04 -83.457916 0.010850 BFGS: 9952 11:48:04 -83.457386 0.083601 BFGS: 9953 11:48:05 -83.457926 0.009603 BFGS: 9954 11:48:05 -83.457893 0.058462 BFGS: 9955 11:48:05 -83.457927 0.009460 BFGS: 9956 11:48:05 -83.457925 0.045286 BFGS: 9957 11:48:05 -83.457927 0.009439 BFGS: 9958 11:48:05 -83.457927 0.009422 BFGS: 9959 11:48:05 -83.457386 0.083624 BFGS: 9960 11:48:05 -83.457887 0.059555 BFGS: 9961 11:48:05 -83.457614 0.029389 BFGS: 9962 11:48:05 -83.457760 0.022535 BFGS: 9963 11:48:05 -83.457390 0.083512 BFGS: 9964 11:48:05 -83.457837 0.017766 BFGS: 9965 11:48:06 -83.457877 0.014656 BFGS: 9966 11:48:06 -83.457387 0.083602 BFGS: 9967 11:48:06 -83.457901 0.012468 BFGS: 9968 11:48:06 -83.457916 0.010850 BFGS: 9969 11:48:06 -83.457386 0.083601 BFGS: 9970 11:48:06 -83.457926 0.009603 BFGS: 9971 11:48:06 -83.457893 0.058462 BFGS: 9972 11:48:06 -83.457927 0.009460 BFGS: 9973 11:48:06 -83.457925 0.045286 BFGS: 9974 11:48:06 -83.457927 0.009439 BFGS: 9975 11:48:06 -83.457927 0.009422 BFGS: 9976 11:48:06 -83.457386 0.083624 BFGS: 9977 11:48:07 -83.457887 0.059555 BFGS: 9978 11:48:07 -83.457614 0.029389 BFGS: 9979 11:48:07 -83.457760 0.022535 BFGS: 9980 11:48:07 -83.457390 0.083512 BFGS: 9981 11:48:07 -83.457837 0.017766 BFGS: 9982 11:48:07 -83.457877 0.014656 BFGS: 9983 11:48:07 -83.457387 0.083602 BFGS: 9984 11:48:07 -83.457901 0.012468 BFGS: 9985 11:48:07 -83.457916 0.010850 BFGS: 9986 11:48:07 -83.457386 0.083601 BFGS: 9987 11:48:07 -83.457926 0.009603 BFGS: 9988 11:48:07 -83.457893 0.058462 BFGS: 9989 11:48:07 -83.457927 0.009460 BFGS: 9990 11:48:08 -83.457925 0.045286 BFGS: 9991 11:48:08 -83.457927 0.009439 BFGS: 9992 11:48:08 -83.457927 0.009422 BFGS: 9993 11:48:08 -83.457386 0.083624 BFGS: 9994 11:48:08 -83.457887 0.059555 BFGS: 9995 11:48:08 -83.457614 0.029389 BFGS: 9996 11:48:08 -83.457760 0.022535 BFGS: 9997 11:48:08 -83.457390 0.083512 BFGS: 9998 11:48:08 -83.457837 0.017766 BFGS: 9999 11:48:08 -83.457877 0.014656 BFGS: 10000 11:48:08 -83.457387 0.083602 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.04997813295133777 eV/Angstrom Maximum stress component: 0.0024746830829212854 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.07945428 0.07945428 0.07945428] [0.42054572 0.92054572 0.57945428] [0.92054572 0.57945428 0.42054572] [0.57945428 0.42054572 0.92054572] [0.57945428 0.57945428 0.57945428] [0.92054572 0.42054572 0.07945428] [0.42054572 0.07945428 0.92054572] [0.07945428 0.92054572 0.42054572] [0.43271734 0.43271734 0.43271734] [0.06728266 0.56728266 0.93271734] [0.56728266 0.93271734 0.06728266] [0.93271734 0.06728266 0.56728266] [0.93271734 0.93271734 0.93271734] [0.56728266 0.06728266 0.43271734] [0.06728266 0.43271734 0.56728266] [0.43271734 0.56728266 0.06728266]] cellpar = Cell([4.172724692219119, 4.172724692219117, 4.172724692219119]) forces = [[-0.01151608 -0.01151608 -0.01151608] [ 0.01151608 0.01151608 -0.01151608] [ 0.01151608 -0.01151608 0.01151608] [-0.01151608 0.01151608 0.01151608] [-0.01151608 -0.01151608 -0.01151608] [ 0.01151608 0.01151608 -0.01151608] [ 0.01151608 -0.01151608 0.01151608] [-0.01151608 0.01151608 0.01151608] [-0.04997813 -0.04997813 -0.04997813] [ 0.04997813 0.04997813 -0.04997813] [ 0.04997813 -0.04997813 0.04997813] [-0.04997813 0.04997813 0.04997813] [-0.04997813 -0.04997813 -0.04997813] [ 0.04997813 0.04997813 -0.04997813] [ 0.04997813 -0.04997813 0.04997813] [-0.04997813 0.04997813 0.04997813]] stress = [-0.00247468 -0.00247468 -0.00247468 0. 0. 0. ] energy per atom = -5.167248544213762 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0