element(s): ['C', 'H', 'O'] AFLOW prototype label: A3B8C2_mP52_14_3e_8e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0587', '1.6797828', '2.3115025', '126.0904', '0.81919346', '0.67028014', '0.53385602', '0.28216262', '0.71363667', '0.68698847', '0.46015493', '0.87815061', '0.63026304', '0.84620133', '0.56678645', '0.56253965', '0.84468081', '0.67759535', '0.46232862', '0.61347903', '0.70208643', '0.50195713', '0.30007725', '0.60603483', '0.69889598', '0.40182112', '0.76441106', '0.77307127', '0.61160778', '0.90588487', '0.72374111', '0.28179315', '0.94368012', '0.59032079', '0.55549756', '0.88895835', '0.58420262', '0.0086020774', '0.75311648', '0.63145098', '0.38656381', '0.74290332', '0.62187124'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.75148142 0.67028014 0.28533744] [0.90818568 0.71363667 0.59517415] [0.19962885 0.87815061 0.82989189] [0.72112203 0.56678645 0.28366168] [0.92002357 0.67759535 0.38235219] [0.60956477 0.70208643 0.1115219 ] [0.90228529 0.60603483 0.60118127] [0.85567858 0.76441106 0.62874985] [0.16412556 0.90588487 0.88786667] [0.10115157 0.94368012 0.69147236] [0.38709232 0.88895835 0.97129494] [0.74570012 0.75311648 0.3771511 ] [0.14282133 0.74290332 0.76469257]] spacegroup = 14 cell = [[11.5272, 0, 0], [0, 10.1773, 0], [-10.375588949339, 0, 5.9482415926357]] ========================================= Step Time Energy fmax BFGS: 0 12:14:22 -225.013876 18.748291 BFGS: 1 12:14:22 -228.832458 2.333341 BFGS: 2 12:14:23 -229.282934 1.232878 BFGS: 3 12:14:24 -229.646437 2.946107 BFGS: 4 12:14:25 -229.417639 5.429547 BFGS: 5 12:14:27 -229.859739 1.147038 BFGS: 6 12:14:28 -229.833923 1.496287 BFGS: 7 12:14:29 -229.935231 0.280384 BFGS: 8 12:14:30 -229.961491 0.200522 BFGS: 9 12:14:32 -229.989653 0.260015 BFGS: 10 12:14:33 -229.996720 0.119523 BFGS: 11 12:14:34 -229.999466 0.068404 BFGS: 12 12:14:34 -230.001931 0.100631 BFGS: 13 12:14:36 -230.004812 0.121560 BFGS: 14 12:14:37 -230.007552 0.106654 BFGS: 15 12:14:38 -230.010463 0.092573 BFGS: 16 12:14:39 -230.014197 0.099692 BFGS: 17 12:14:40 -230.019492 0.160075 BFGS: 18 12:14:41 -230.025514 0.136416 BFGS: 19 12:14:42 -230.031044 0.107445 BFGS: 20 12:14:44 -230.037661 0.134256 BFGS: 21 12:14:44 -230.046835 0.246278 BFGS: 22 12:14:46 -230.057127 0.261687 BFGS: 23 12:14:48 -230.065397 0.148535 BFGS: 24 12:14:49 -230.069993 0.096394 BFGS: 25 12:14:50 -230.073794 0.087300 BFGS: 26 12:14:50 -230.078895 0.139290 BFGS: 27 12:14:51 -230.086132 0.137503 BFGS: 28 12:14:51 -230.094914 0.116681 BFGS: 29 12:14:52 -230.102738 0.102663 BFGS: 30 12:14:53 -230.108659 0.095349 BFGS: 31 12:14:54 -230.111871 0.083800 BFGS: 32 12:14:55 -230.112218 0.067193 BFGS: 33 12:14:57 -230.113815 0.028766 BFGS: 34 12:14:58 -230.114016 0.023374 BFGS: 35 12:14:59 -230.114313 0.018163 BFGS: 36 12:15:00 -230.114500 0.024894 BFGS: 37 12:15:00 -230.114840 0.033250 BFGS: 38 12:15:01 -230.115242 0.033215 BFGS: 39 12:15:02 -230.115918 0.039941 BFGS: 40 12:15:04 -230.116980 0.048495 BFGS: 41 12:15:04 -230.118784 0.063179 BFGS: 42 12:15:05 -230.121657 0.088671 BFGS: 43 12:15:06 -230.125769 0.098019 BFGS: 44 12:15:07 -230.130010 0.086767 BFGS: 45 12:15:08 -230.134391 0.093479 BFGS: 46 12:15:09 -230.138570 0.084838 BFGS: 47 12:15:10 -230.142571 0.099477 BFGS: 48 12:15:11 -230.145143 0.101009 BFGS: 49 12:15:14 -230.150192 0.142092 BFGS: 50 12:15:15 -230.152861 0.099696 BFGS: 51 12:15:16 -230.154532 0.051871 BFGS: 52 12:15:18 -230.155077 0.052912 BFGS: 53 12:15:19 -230.157024 0.086660 BFGS: 54 12:15:20 -230.158678 0.100880 BFGS: 55 12:15:21 -230.161630 0.115101 BFGS: 56 12:15:22 -230.165209 0.108838 BFGS: 57 12:15:24 -230.170231 0.117288 BFGS: 58 12:15:25 -230.176058 0.095169 BFGS: 59 12:15:26 -230.181073 0.089587 BFGS: 60 12:15:28 -230.185486 0.092176 BFGS: 61 12:15:29 -230.187875 0.086158 BFGS: 62 12:15:31 -230.190602 0.071635 BFGS: 63 12:15:32 -230.192787 0.099185 BFGS: 64 12:15:34 -230.194614 0.087672 BFGS: 65 12:15:35 -230.195804 0.055553 BFGS: 66 12:15:37 -230.196641 0.049325 BFGS: 67 12:15:39 -230.197676 0.063667 BFGS: 68 12:15:40 -230.199557 0.120604 BFGS: 69 12:15:42 -230.201614 0.122862 BFGS: 70 12:15:44 -230.204559 0.132526 BFGS: 71 12:15:46 -230.206607 0.092785 BFGS: 72 12:15:48 -230.209771 0.122179 BFGS: 73 12:15:49 -230.212216 0.135941 BFGS: 74 12:15:51 -230.217251 0.170188 BFGS: 75 12:15:53 -230.224142 0.168498 BFGS: 76 12:15:56 -230.231884 0.216846 BFGS: 77 12:15:58 -230.234539 0.281632 BFGS: 78 12:15:59 -230.241737 0.192387 BFGS: 79 12:16:00 -230.250548 0.178682 BFGS: 80 12:16:02 -230.256213 0.188857 BFGS: 81 12:16:03 -230.264394 0.108473 BFGS: 82 12:16:03 -230.274375 0.135231 BFGS: 83 12:16:04 -230.282766 0.256707 BFGS: 84 12:16:05 -230.289803 0.212143 BFGS: 85 12:16:05 -230.292210 0.106970 BFGS: 86 12:16:06 -230.294423 0.072332 BFGS: 87 12:16:07 -230.296466 0.090222 BFGS: 88 12:16:07 -230.299359 0.140342 BFGS: 89 12:16:08 -230.301728 0.151845 BFGS: 90 12:16:08 -230.303419 0.080209 BFGS: 91 12:16:09 -230.305213 0.059714 BFGS: 92 12:16:10 -230.305955 0.058509 BFGS: 93 12:16:11 -230.306344 0.031052 BFGS: 94 12:16:12 -230.306597 0.028225 BFGS: 95 12:16:13 -230.306820 0.027912 BFGS: 96 12:16:13 -230.306961 0.020249 BFGS: 97 12:16:13 -230.307099 0.019243 BFGS: 98 12:16:14 -230.307284 0.026924 BFGS: 99 12:16:14 -230.307528 0.036906 BFGS: 100 12:16:15 -230.307727 0.032673 BFGS: 101 12:16:15 -230.307856 0.026267 BFGS: 102 12:16:16 -230.307993 0.020164 BFGS: 103 12:16:16 -230.308170 0.023757 BFGS: 104 12:16:16 -230.308463 0.031458 BFGS: 105 12:16:17 -230.308966 0.040022 BFGS: 106 12:16:17 -230.309838 0.057546 BFGS: 107 12:16:18 -230.311352 0.079155 BFGS: 108 12:16:18 -230.313064 0.089955 BFGS: 109 12:16:20 -230.314997 0.094748 BFGS: 110 12:16:20 -230.317070 0.096320 BFGS: 111 12:16:21 -230.319216 0.096259 BFGS: 112 12:16:22 -230.321381 0.099584 BFGS: 113 12:16:24 -230.323528 0.100176 BFGS: 114 12:16:25 -230.325631 0.098749 BFGS: 115 12:16:27 -230.327669 0.095788 BFGS: 116 12:16:28 -230.329623 0.091627 BFGS: 117 12:16:30 -230.331482 0.086465 BFGS: 118 12:16:32 -230.333252 0.080413 BFGS: 119 12:16:34 -230.334882 0.073702 BFGS: 120 12:16:38 -230.336384 0.066330 BFGS: 121 12:16:41 -230.337752 0.058403 BFGS: 122 12:16:43 -230.338978 0.055624 BFGS: 123 12:16:43 -230.340069 0.052043 BFGS: 124 12:16:44 -230.341008 0.053833 BFGS: 125 12:16:46 -230.341845 0.044099 BFGS: 126 12:16:49 -230.342480 0.066098 BFGS: 127 12:16:50 -230.343119 0.038914 BFGS: 128 12:16:51 -230.343570 0.057460 BFGS: 129 12:16:52 -230.343996 0.057454 BFGS: 130 12:16:53 -230.344363 0.054999 BFGS: 131 12:16:54 -230.344716 0.065190 BFGS: 132 12:16:55 -230.345067 0.056690 BFGS: 133 12:16:55 -230.345418 0.058219 BFGS: 134 12:16:56 -230.345823 0.053687 BFGS: 135 12:16:57 -230.346194 0.058703 BFGS: 136 12:16:58 -230.346614 0.058811 BFGS: 137 12:16:58 -230.347023 0.063174 BFGS: 138 12:16:59 -230.347481 0.062207 BFGS: 139 12:16:59 -230.347931 0.065695 BFGS: 140 12:17:00 -230.348426 0.064725 BFGS: 141 12:17:01 -230.348918 0.066987 BFGS: 142 12:17:03 -230.349451 0.065952 BFGS: 143 12:17:05 -230.349984 0.067205 BFGS: 144 12:17:07 -230.350556 0.065740 BFGS: 145 12:17:09 -230.351124 0.066283 BFGS: 146 12:17:10 -230.351737 0.064072 BFGS: 147 12:17:11 -230.352330 0.064235 BFGS: 148 12:17:12 -230.352979 0.061146 BFGS: 149 12:17:13 -230.353591 0.061015 BFGS: 150 12:17:14 -230.354265 0.057334 BFGS: 151 12:17:15 -230.354898 0.056377 BFGS: 152 12:17:16 -230.355585 0.052230 BFGS: 153 12:17:18 -230.356235 0.050662 BFGS: 154 12:17:20 -230.356932 0.045669 BFGS: 155 12:17:22 -230.357559 0.045373 BFGS: 156 12:17:24 -230.358301 0.031554 BFGS: 157 12:17:26 -230.359399 0.073120 BFGS: 158 12:17:27 -230.360232 0.056285 BFGS: 159 12:17:29 -230.360714 0.035583 BFGS: 160 12:17:31 -230.361274 0.041602 BFGS: 161 12:17:32 -230.362210 0.051992 BFGS: 162 12:17:34 -230.362361 0.056856 BFGS: 163 12:17:36 -230.362889 0.063836 BFGS: 164 12:17:37 -230.363415 0.068543 BFGS: 165 12:17:38 -230.363991 0.068015 BFGS: 166 12:17:39 -230.364367 0.093548 BFGS: 167 12:17:40 -230.365213 0.067385 BFGS: 168 12:17:42 -230.366023 0.082586 BFGS: 169 12:17:43 -230.366781 0.077410 BFGS: 170 12:17:44 -230.367570 0.091909 BFGS: 171 12:17:45 -230.368799 0.081254 BFGS: 172 12:17:46 -230.370014 0.079884 BFGS: 173 12:17:46 -230.371407 0.081480 BFGS: 174 12:17:47 -230.372972 0.081011 BFGS: 175 12:17:48 -230.374721 0.081931 BFGS: 176 12:17:48 -230.376639 0.081187 BFGS: 177 12:17:49 -230.379229 0.077779 BFGS: 178 12:17:49 -230.381389 0.079134 BFGS: 179 12:17:50 -230.383347 0.083779 BFGS: 180 12:17:51 -230.385979 0.089344 BFGS: 181 12:17:51 -230.389066 0.091299 BFGS: 182 12:17:52 -230.391536 0.097286 BFGS: 183 12:17:53 -230.394629 0.101361 BFGS: 184 12:17:55 -230.397827 0.107738 BFGS: 185 12:17:57 -230.401193 0.118047 BFGS: 186 12:17:58 -230.404704 0.129673 BFGS: 187 12:18:00 -230.408310 0.140620 BFGS: 188 12:18:02 -230.412162 0.154608 BFGS: 189 12:18:04 -230.415954 0.165385 BFGS: 190 12:18:06 -230.420153 0.182716 BFGS: 191 12:18:08 -230.424000 0.194054 BFGS: 192 12:18:10 -230.428475 0.211523 BFGS: 193 12:18:12 -230.432861 0.226526 BFGS: 194 12:18:13 -230.437584 0.245548 BFGS: 195 12:18:15 -230.442365 0.261567 BFGS: 196 12:18:17 -230.447401 0.282503 BFGS: 197 12:18:19 -230.452606 0.299621 BFGS: 198 12:18:21 -230.458016 0.322580 BFGS: 199 12:18:23 -230.463673 0.340820 BFGS: 200 12:18:25 -230.469529 0.365581 BFGS: 201 12:18:27 -230.475749 0.384941 BFGS: 202 12:18:29 -230.482172 0.410734 BFGS: 203 12:18:31 -230.489010 0.431011 BFGS: 204 12:18:33 -230.496151 0.457144 BFGS: 205 12:18:35 -230.503714 0.477004 BFGS: 206 12:18:35 -230.511780 0.503123 BFGS: 207 12:18:37 -230.520154 0.518073 BFGS: 208 12:18:39 -230.529446 0.547785 BFGS: 209 12:18:41 -230.538401 0.552397 BFGS: 210 12:18:43 -230.548617 0.602888 BFGS: 211 12:18:45 -230.559038 0.605563 BFGS: 212 12:18:46 -230.569720 0.633511 BFGS: 213 12:18:47 -230.583423 0.598652 BFGS: 214 12:18:48 -230.593861 0.601264 BFGS: 215 12:18:50 -230.610316 0.475904 BFGS: 216 12:18:51 -230.619083 0.444919 BFGS: 217 12:18:53 -230.627945 0.378493 BFGS: 218 12:18:54 -230.633988 0.359487 BFGS: 219 12:18:56 -230.639664 0.331268 BFGS: 220 12:18:56 -230.644582 0.309994 BFGS: 221 12:18:58 -230.648887 0.291184 BFGS: 222 12:19:00 -230.653489 0.269403 BFGS: 223 12:19:02 -230.657145 0.252246 BFGS: 224 12:19:03 -230.661195 0.236050 BFGS: 225 12:19:03 -230.664648 0.219437 BFGS: 226 12:19:05 -230.668457 0.205209 BFGS: 227 12:19:07 -230.671708 0.193025 BFGS: 228 12:19:09 -230.675400 0.178294 BFGS: 229 12:19:11 -230.678653 0.180692 BFGS: 230 12:19:14 -230.682199 0.171854 BFGS: 231 12:19:17 -230.685497 0.173940 BFGS: 232 12:19:19 -230.688996 0.165005 BFGS: 233 12:19:20 -230.692321 0.167834 BFGS: 234 12:19:21 -230.695717 0.157968 BFGS: 235 12:19:22 -230.699071 0.157719 BFGS: 236 12:19:24 -230.702496 0.150892 BFGS: 237 12:19:26 -230.705829 0.146319 BFGS: 238 12:19:29 -230.709190 0.143914 BFGS: 239 12:19:30 -230.712536 0.133489 BFGS: 240 12:19:31 -230.715734 0.136337 BFGS: 241 12:19:32 -230.719067 0.122040 BFGS: 242 12:19:33 -230.722057 0.127504 BFGS: 243 12:19:34 -230.725340 0.112063 BFGS: 244 12:19:35 -230.728146 0.116753 BFGS: 245 12:19:35 -230.731272 0.105267 BFGS: 246 12:19:36 -230.733967 0.106332 BFGS: 247 12:19:37 -230.736886 0.100105 BFGS: 248 12:19:38 -230.739504 0.095704 BFGS: 249 12:19:39 -230.742214 0.098500 BFGS: 250 12:19:40 -230.744795 0.100841 BFGS: 251 12:19:42 -230.747287 0.096489 BFGS: 252 12:19:44 -230.749885 0.097764 BFGS: 253 12:19:46 -230.752273 0.092179 BFGS: 254 12:19:48 -230.755039 0.084813 BFGS: 255 12:19:49 -230.757044 0.098269 BFGS: 256 12:19:50 -230.759478 0.089038 BFGS: 257 12:19:52 -230.761708 0.114413 BFGS: 258 12:19:53 -230.764216 0.086065 BFGS: 259 12:19:56 -230.766596 0.129145 BFGS: 260 12:19:58 -230.769442 0.114185 BFGS: 261 12:19:59 -230.772460 0.132036 BFGS: 262 12:20:00 -230.775989 0.157213 BFGS: 263 12:20:01 -230.779541 0.192875 BFGS: 264 12:20:02 -230.784431 0.197209 BFGS: 265 12:20:03 -230.787952 0.251756 BFGS: 266 12:20:03 -230.793957 0.258321 BFGS: 267 12:20:04 -230.798941 0.258204 BFGS: 268 12:20:05 -230.804077 0.248245 BFGS: 269 12:20:06 -230.808560 0.237430 BFGS: 270 12:20:07 -230.813317 0.222402 BFGS: 271 12:20:09 -230.817420 0.212156 BFGS: 272 12:20:10 -230.821917 0.203474 BFGS: 273 12:20:12 -230.825966 0.193550 BFGS: 274 12:20:14 -230.830248 0.183468 BFGS: 275 12:20:17 -230.834263 0.177529 BFGS: 276 12:20:19 -230.838530 0.162315 BFGS: 277 12:20:22 -230.842414 0.165337 BFGS: 278 12:20:25 -230.846746 0.141573 BFGS: 279 12:20:27 -230.850610 0.146629 BFGS: 280 12:20:29 -230.854767 0.131961 BFGS: 281 12:20:31 -230.858764 0.128565 BFGS: 282 12:20:32 -230.862843 0.119449 BFGS: 283 12:20:35 -230.866900 0.112574 BFGS: 284 12:20:39 -230.870935 0.105842 BFGS: 285 12:20:41 -230.875052 0.095918 BFGS: 286 12:20:42 -230.878969 0.093371 BFGS: 287 12:20:44 -230.883161 0.092725 BFGS: 288 12:20:45 -230.886957 0.093933 BFGS: 289 12:20:47 -230.891056 0.092407 BFGS: 290 12:20:49 -230.894815 0.093083 BFGS: 291 12:20:50 -230.898788 0.090591 BFGS: 292 12:20:51 -230.902445 0.090753 BFGS: 293 12:20:52 -230.906275 0.087199 BFGS: 294 12:20:53 -230.909790 0.086361 BFGS: 295 12:20:55 -230.913428 0.094287 BFGS: 296 12:20:56 -230.916767 0.098628 BFGS: 297 12:20:58 -230.920199 0.109856 BFGS: 298 12:20:58 -230.923319 0.112909 BFGS: 299 12:21:00 -230.926605 0.122561 BFGS: 300 12:21:02 -230.929289 0.125329 BFGS: 301 12:21:04 -230.932212 0.124583 BFGS: 302 12:21:07 -230.935233 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1124 12:35:59 -231.304673 0.000000 BFGS: 1125 12:36:00 -231.304673 0.000000 BFGS: 1126 12:36:01 -231.304673 0.000000 BFGS: 1127 12:36:01 -231.304673 0.000000 BFGS: 1128 12:36:02 -231.304673 0.000000 BFGS: 1129 12:36:03 -231.304673 0.000000 BFGS: 1130 12:36:03 -231.304673 0.000000 BFGS: 1131 12:36:04 -231.304673 0.000000 BFGS: 1132 12:36:04 -231.304673 0.000000 BFGS: 1133 12:36:05 -231.304673 0.000000 BFGS: 1134 12:36:05 -231.304673 0.000000 BFGS: 1135 12:36:05 -231.304673 0.000000 BFGS: 1136 12:36:06 -231.304673 0.000000 BFGS: 1137 12:36:06 -231.304673 0.000000 BFGS: 1138 12:36:07 -231.304673 0.000000 BFGS: 1139 12:36:08 -231.304673 0.000000 BFGS: 1140 12:36:08 -231.304673 0.000000 BFGS: 1141 12:36:08 -231.304673 0.000000 BFGS: 1142 12:36:09 -231.304673 0.000000 BFGS: 1143 12:36:10 -231.304673 0.000000 BFGS: 1144 12:36:11 -231.304673 0.000000 BFGS: 1145 12:36:12 -231.304673 0.000000 BFGS: 1146 12:36:13 -231.304673 0.000000 BFGS: 1147 12:36:14 -231.304673 0.000000 BFGS: 1148 12:36:15 -231.304673 0.000000 BFGS: 1149 12:36:16 -231.304673 0.000000 BFGS: 1150 12:36:17 -231.304673 0.000000 BFGS: 1151 12:36:18 -231.304673 0.000000 BFGS: 1152 12:36:19 -231.304673 0.000000 BFGS: 1153 12:36:20 -231.304673 0.000000 BFGS: 1154 12:36:21 -231.304673 0.000000 BFGS: 1155 12:36:22 -231.304673 0.000000 BFGS: 1156 12:36:24 -231.304673 0.000000 BFGS: 1157 12:36:25 -231.304673 0.000000 BFGS: 1158 12:36:26 -231.304673 0.000000 BFGS: 1159 12:36:27 -231.304673 0.000000 BFGS: 1160 12:36:28 -231.304673 0.000000 BFGS: 1161 12:36:29 -231.304673 0.000000 BFGS: 1162 12:36:30 -231.304673 0.000000 BFGS: 1163 12:36:31 -231.304673 0.000000 BFGS: 1164 12:36:33 -231.304673 0.000000 BFGS: 1165 12:36:34 -231.304673 0.000000 BFGS: 1166 12:36:35 -231.304673 0.000000 BFGS: 1167 12:36:35 -231.304673 0.000000 BFGS: 1168 12:36:36 -231.304673 0.000000 BFGS: 1169 12:36:37 -231.304673 0.000000 BFGS: 1170 12:36:38 -231.304673 0.000000 BFGS: 1171 12:36:38 -231.304673 0.000000 BFGS: 1172 12:36:40 -231.304673 0.000000 BFGS: 1173 12:36:40 -231.304673 0.000000 BFGS: 1174 12:36:41 -231.304673 0.000000 BFGS: 1175 12:36:42 -231.304673 0.000000 BFGS: 1176 12:36:43 -231.304673 0.000000 BFGS: 1177 12:36:43 -231.304673 0.000000 BFGS: 1178 12:36:44 -231.304673 0.000000 BFGS: 1179 12:36:44 -231.304673 0.000000 BFGS: 1180 12:36:44 -231.304673 0.000000 BFGS: 1181 12:36:45 -231.304673 0.000000 BFGS: 1182 12:36:45 -231.304673 0.000000 BFGS: 1183 12:36:45 -231.304673 0.000000 BFGS: 1184 12:36:46 -231.304673 0.000000 BFGS: 1185 12:36:46 -231.304673 0.000000 BFGS: 1186 12:36:47 -231.304673 0.000000 BFGS: 1187 12:36:47 -231.304673 0.000000 BFGS: 1188 12:36:47 -231.304673 0.000000 BFGS: 1189 12:36:48 -231.304673 0.000000 BFGS: 1190 12:36:49 -231.304673 0.000000 BFGS: 1191 12:36:49 -231.304673 0.000000 BFGS: 1192 12:36:50 -231.304673 0.000000 BFGS: 1193 12:36:50 -231.304673 0.000000 BFGS: 1194 12:36:50 -231.304673 0.000000 BFGS: 1195 12:36:51 -231.304673 0.000000 BFGS: 1196 12:36:52 -231.304673 0.000000 BFGS: 1197 12:36:52 -231.304673 0.000000 BFGS: 1198 12:36:53 -231.304673 0.000000 BFGS: 1199 12:36:54 -231.304673 0.000000 BFGS: 1200 12:36:54 -231.304673 0.000000 BFGS: 1201 12:36:55 -231.304673 0.000000 BFGS: 1202 12:36:56 -231.304673 0.000000 BFGS: 1203 12:36:57 -231.304673 0.000000 BFGS: 1204 12:36:58 -231.304673 0.000000 BFGS: 1205 12:36:58 -231.304673 0.000000 BFGS: 1206 12:36:59 -231.304673 0.000000 BFGS: 1207 12:36:59 -231.304673 0.000000 BFGS: 1208 12:37:00 -231.304673 0.000000 BFGS: 1209 12:37:01 -231.304673 0.000000 BFGS: 1210 12:37:04 -231.304673 0.000000 BFGS: 1211 12:37:06 -231.304673 0.000000 BFGS: 1212 12:37:07 -231.304673 0.000000 BFGS: 1213 12:37:09 -231.304673 0.000000 BFGS: 1214 12:37:11 -231.304673 0.000000 BFGS: 1215 12:37:13 -231.304673 0.000000 BFGS: 1216 12:37:15 -231.304673 0.000000 BFGS: 1217 12:37:15 -231.304673 0.000000 BFGS: 1218 12:37:16 -231.304673 0.000000 BFGS: 1219 12:37:17 -231.304673 0.000000 BFGS: 1220 12:37:19 -231.304673 0.000000 BFGS: 1221 12:37:20 -231.304673 0.000000 BFGS: 1222 12:37:21 -231.304673 0.000000 BFGS: 1223 12:37:23 -231.304673 0.000000 BFGS: 1224 12:37:23 -231.304673 0.000000 BFGS: 1225 12:37:24 -231.304673 0.000000 BFGS: 1226 12:37:25 -231.304673 0.000000 BFGS: 1227 12:37:26 -231.304673 0.000000 BFGS: 1228 12:37:27 -231.304673 0.000000 BFGS: 1229 12:37:29 -231.304673 0.000000 BFGS: 1230 12:37:31 -231.304673 0.000000 BFGS: 1231 12:37:32 -231.304673 0.000000 BFGS: 1232 12:37:34 -231.304673 0.000000 BFGS: 1233 12:37:35 -231.304673 0.000000 BFGS: 1234 12:37:37 -231.304673 0.000000 BFGS: 1235 12:37:38 -231.304673 0.000000 BFGS: 1236 12:37:40 -231.304673 0.000000 BFGS: 1237 12:37:41 -231.304673 0.000000 BFGS: 1238 12:37:42 -231.304673 0.000000 BFGS: 1239 12:37:43 -231.304673 0.000000 BFGS: 1240 12:37:45 -231.304673 0.000000 BFGS: 1241 12:37:46 -231.304673 0.000000 Minimization converged after 1241 steps. Maximum force component: 1.1012581450696142e-08 eV/Angstrom Maximum stress component: 9.189754022400726e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.99277705e-01 5.61710182e-01 3.52849728e-01] [3.00722295e-01 6.17101815e-02 1.47150272e-01] [3.00722295e-01 4.38289818e-01 6.47150272e-01] [6.99277705e-01 9.38289818e-01 8.52849728e-01] [8.35046051e-01 8.23142760e-01 5.84120868e-01] [1.64953949e-01 3.23142760e-01 9.15879132e-01] [1.64953949e-01 1.76857240e-01 4.15879132e-01] [8.35046051e-01 6.76857240e-01 8.41208683e-02] [2.00738365e-01 8.40873280e-01 7.34394873e-01] [7.99261635e-01 3.40873280e-01 7.65605127e-01] [7.99261635e-01 1.59126720e-01 2.65605127e-01] [2.00738365e-01 6.59126720e-01 2.34394873e-01] [5.95536501e-01 5.15362620e-01 3.65455875e-01] [4.04463499e-01 1.53626195e-02 1.34544125e-01] [4.04463499e-01 4.84637380e-01 6.34544125e-01] [5.95536501e-01 9.84637380e-01 8.65455875e-01] [8.70897214e-01 5.00464707e-01 4.97558537e-01] [1.29102786e-01 4.64707250e-04 2.44146338e-03] [1.29102786e-01 4.99535293e-01 5.02441463e-01] [8.70897214e-01 9.99535293e-01 9.97558537e-01] [6.19610973e-01 5.10241469e-01 1.92059428e-01] [3.80389027e-01 1.02414688e-02 3.07940572e-01] [3.80389027e-01 4.89758531e-01 8.07940572e-01] [6.19610973e-01 9.89758531e-01 6.92059428e-01] [7.56139014e-01 7.73705984e-01 6.23525067e-01] [2.43860986e-01 2.73705984e-01 8.76474933e-01] [2.43860986e-01 2.26294016e-01 3.76474933e-01] [7.56139014e-01 7.26294016e-01 1.23525067e-01] [8.24963430e-01 9.67529468e-01 5.77304848e-01] [1.75036570e-01 4.67529468e-01 9.22695152e-01] [1.75036570e-01 3.24705320e-02 4.22695152e-01] [8.24963430e-01 5.32470532e-01 7.73048483e-02] [1.97702361e-01 9.85563251e-01 7.38117017e-01] [8.02297639e-01 4.85563251e-01 7.61882983e-01] [8.02297639e-01 1.44367489e-02 2.61882983e-01] [1.97702361e-01 5.14436749e-01 2.38117017e-01] [1.19955247e-01 8.06508090e-01 5.68021523e-01] [8.80044753e-01 3.06508090e-01 9.31978477e-01] [8.80044753e-01 1.93491910e-01 4.31978477e-01] [1.19955247e-01 6.93491910e-01 6.80215225e-02] [3.82531526e-01 7.97972419e-01 8.71278517e-01] [6.17468474e-01 2.97972419e-01 6.28721483e-01] [6.17468474e-01 2.02027581e-01 1.28721483e-01] [3.82531526e-01 7.02027581e-01 3.71278517e-01] [7.16542215e-01 7.54791260e-01 3.63883456e-01] [2.83457785e-01 2.54791260e-01 1.36116544e-01] [2.83457785e-01 2.45208740e-01 6.36116544e-01] [7.16542215e-01 7.45208740e-01 8.63883456e-01] [7.55711600e-02 7.60891469e-01 7.60020619e-01] [9.24428840e-01 2.60891469e-01 7.39979381e-01] [9.24428840e-01 2.39108531e-01 2.39979381e-01] [7.55711600e-02 7.39108531e-01 2.60020619e-01]] cellpar = Cell([[9.071592623393249, 7.819658599357322e-18, 0.9581861925235344], [1.2340720874768065e-17, 7.564562575745289, 1.316951195304133e-16], [-7.712702904645652, 6.307258931948927e-17, 5.01541804379854]]) forces = [[ 3.35646080e-09 1.10125815e-08 -3.94306843e-10] [-3.35646080e-09 1.10125815e-08 3.94306843e-10] [-3.35646080e-09 -1.10125815e-08 3.94306843e-10] [ 3.35646080e-09 -1.10125815e-08 -3.94306843e-10] [-3.05863860e-09 -9.15501664e-09 -1.21362945e-09] [ 3.05863860e-09 -9.15501664e-09 1.21362945e-09] [ 3.05863860e-09 9.15501664e-09 1.21362945e-09] [-3.05863860e-09 9.15501664e-09 -1.21362945e-09] [ 7.42423020e-09 1.95226446e-09 6.22857957e-09] [-7.42423020e-09 1.95226446e-09 -6.22857957e-09] [-7.42423020e-09 -1.95226446e-09 -6.22857957e-09] [ 7.42423020e-09 -1.95226446e-09 6.22857957e-09] [-8.62096719e-09 2.69907068e-09 -1.18688369e-09] [ 8.62096719e-09 2.69907068e-09 1.18688369e-09] [ 8.62096719e-09 -2.69907068e-09 1.18688369e-09] [-8.62096719e-09 -2.69907068e-09 -1.18688369e-09] [-1.00677556e-08 -2.28989690e-09 2.66916755e-09] [ 1.00677556e-08 -2.28989690e-09 -2.66916755e-09] [ 1.00677556e-08 2.28989690e-09 -2.66916755e-09] [-1.00677556e-08 2.28989690e-09 2.66916755e-09] [-3.08488450e-10 -5.63259541e-09 2.78546051e-10] [ 3.08488450e-10 -5.63259541e-09 -2.78546051e-10] [ 3.08488450e-10 5.63259541e-09 -2.78546051e-10] [-3.08488450e-10 5.63259541e-09 2.78546051e-10] [ 2.62606575e-09 1.77750906e-09 -5.36975014e-09] [-2.62606575e-09 1.77750906e-09 5.36975014e-09] [-2.62606575e-09 -1.77750906e-09 5.36975014e-09] [ 2.62606575e-09 -1.77750906e-09 -5.36975014e-09] [ 5.80864142e-09 6.53507027e-10 -1.61176178e-09] [-5.80864142e-09 6.53507027e-10 1.61176178e-09] [-5.80864142e-09 -6.53507027e-10 1.61176178e-09] [ 5.80864142e-09 -6.53507027e-10 -1.61176178e-09] [-1.12146415e-09 1.34157963e-09 1.19497398e-09] [ 1.12146415e-09 1.34157963e-09 -1.19497398e-09] [ 1.12146415e-09 -1.34157963e-09 -1.19497398e-09] [-1.12146415e-09 -1.34157963e-09 1.19497398e-09] [ 5.11704497e-09 4.48889535e-09 -9.89291705e-10] [-5.11704497e-09 4.48889535e-09 9.89291705e-10] [-5.11704497e-09 -4.48889535e-09 9.89291705e-10] [ 5.11704497e-09 -4.48889535e-09 -9.89291705e-10] [-8.25864709e-09 -1.43171966e-09 -3.15923747e-10] [ 8.25864709e-09 -1.43171966e-09 3.15923747e-10] [ 8.25864709e-09 1.43171966e-09 3.15923747e-10] [-8.25864709e-09 1.43171966e-09 -3.15923747e-10] [ 8.38374617e-09 -2.32840193e-09 -6.88172040e-10] [-8.38374617e-09 -2.32840193e-09 6.88172040e-10] [-8.38374617e-09 2.32840193e-09 6.88172040e-10] [ 8.38374617e-09 2.32840193e-09 -6.88172040e-10] [ 3.57769729e-09 -5.15598153e-10 1.90582534e-09] [-3.57769729e-09 -5.15598153e-10 -1.90582534e-09] [-3.57769729e-09 5.15598153e-10 -1.90582534e-09] [ 3.57769729e-09 5.15598153e-10 1.90582534e-09]] stress = [ 4.34549138e-10 -9.18975402e-10 -3.09852321e-10 2.04012060e-25 -3.63173718e-10 -1.48421386e-27] energy per atom = -4.4067151576134 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0