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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 11:13:47 -224.764404 18.763237 BFGS: 1 11:13:47 -228.637349 2.349920 BFGS: 2 11:13:48 -229.140829 1.244145 BFGS: 3 11:13:48 -229.565680 2.755890 BFGS: 4 11:13:49 -229.265692 5.775470 BFGS: 5 11:13:50 -229.793255 0.867018 BFGS: 6 11:13:51 -229.802425 1.092236 BFGS: 7 11:13:52 -229.868056 0.303976 BFGS: 8 11:13:52 -229.899775 0.214214 BFGS: 9 11:13:53 -229.916604 0.223864 BFGS: 10 11:13:54 -229.921591 0.098151 BFGS: 11 11:13:54 -229.923879 0.061653 BFGS: 12 11:13:54 -229.926428 0.115358 BFGS: 13 11:13:55 -229.929106 0.132953 BFGS: 14 11:13:56 -229.931768 0.072545 BFGS: 15 11:13:56 -229.934761 0.087499 BFGS: 16 11:13:57 -229.939208 0.154555 BFGS: 17 11:13:58 -229.945233 0.177154 BFGS: 18 11:13:58 -229.951606 0.139607 BFGS: 19 11:13:59 -229.957895 0.114518 BFGS: 20 11:13:59 -229.965835 0.206548 BFGS: 21 11:14:00 -229.976062 0.322276 BFGS: 22 11:14:01 -229.986137 0.285607 BFGS: 23 11:14:02 -229.992859 0.119222 BFGS: 24 11:14:04 -229.996918 0.093633 BFGS: 25 11:14:05 -230.001099 0.139252 BFGS: 26 11:14:06 -230.006837 0.184031 BFGS: 27 11:14:07 -230.014845 0.154184 BFGS: 28 11:14:08 -230.023388 0.104523 BFGS: 29 11:14:09 -230.029854 0.097276 BFGS: 30 11:14:10 -230.034519 0.098447 BFGS: 31 11:14:10 -230.035539 0.115402 BFGS: 32 11:14:10 -230.038055 0.036109 BFGS: 33 11:14:11 -230.038414 0.025863 BFGS: 34 11:14:12 -230.038650 0.019562 BFGS: 35 11:14:12 -230.038895 0.021705 BFGS: 36 11:14:13 -230.039161 0.027303 BFGS: 37 11:14:13 -230.039492 0.028919 BFGS: 38 11:14:14 -230.039972 0.035053 BFGS: 39 11:14:14 -230.040773 0.047913 BFGS: 40 11:14:15 -230.042132 0.059998 BFGS: 41 11:14:16 -230.044274 0.077603 BFGS: 42 11:14:16 -230.047175 0.079200 BFGS: 43 11:14:17 -230.050673 0.068812 BFGS: 44 11:14:18 -230.054753 0.097266 BFGS: 45 11:14:19 -230.059497 0.114158 BFGS: 46 11:14:20 -230.065042 0.109506 BFGS: 47 11:14:20 -230.071162 0.103022 BFGS: 48 11:14:21 -230.072885 0.107273 BFGS: 49 11:14:22 -230.076801 0.107472 BFGS: 50 11:14:22 -230.077883 0.054571 BFGS: 51 11:14:23 -230.078746 0.042998 BFGS: 52 11:14:24 -230.079410 0.060895 BFGS: 53 11:14:24 -230.081505 0.130071 BFGS: 54 11:14:25 -230.084363 0.170738 BFGS: 55 11:14:25 -230.088978 0.180759 BFGS: 56 11:14:26 -230.094715 0.186261 BFGS: 57 11:14:26 -230.101354 0.130343 BFGS: 58 11:14:27 -230.106228 0.103329 BFGS: 59 11:14:27 -230.111000 0.123408 BFGS: 60 11:14:28 -230.113377 0.063713 BFGS: 61 11:14:29 -230.115282 0.081139 BFGS: 62 11:14:30 -230.116903 0.070152 BFGS: 63 11:14:31 -230.118288 0.077614 BFGS: 64 11:14:32 -230.120329 0.066367 BFGS: 65 11:14:32 -230.121247 0.046744 BFGS: 66 11:14:33 -230.122070 0.052794 BFGS: 67 11:14:34 -230.123316 0.080596 BFGS: 68 11:14:35 -230.125592 0.113408 BFGS: 69 11:14:35 -230.129160 0.174764 BFGS: 70 11:14:35 -230.132430 0.140614 BFGS: 71 11:14:37 -230.137538 0.193617 BFGS: 72 11:14:38 -230.140375 0.085628 BFGS: 73 11:14:39 -230.146035 0.111946 BFGS: 74 11:14:40 -230.151727 0.134062 BFGS: 75 11:14:42 -230.159980 0.233001 BFGS: 76 11:14:43 -230.165691 0.170924 BFGS: 77 11:14:45 -230.173630 0.143570 BFGS: 78 11:14:46 -230.184108 0.181576 BFGS: 79 11:14:47 -230.190318 0.171155 BFGS: 80 11:14:48 -230.195746 0.207203 BFGS: 81 11:14:49 -230.199991 0.105247 BFGS: 82 11:14:51 -230.205331 0.160281 BFGS: 83 11:14:52 -230.210138 0.147906 BFGS: 84 11:14:53 -230.216564 0.092548 BFGS: 85 11:14:54 -230.221770 0.105884 BFGS: 86 11:14:55 -230.225623 0.127543 BFGS: 87 11:14:56 -230.228710 0.084458 BFGS: 88 11:14:58 -230.230664 0.057745 BFGS: 89 11:14:59 -230.231489 0.050846 BFGS: 90 11:15:00 -230.231969 0.050702 BFGS: 91 11:15:00 -230.232347 0.042820 BFGS: 92 11:15:01 -230.232722 0.024799 BFGS: 93 11:15:02 -230.233061 0.025414 BFGS: 94 11:15:04 -230.233304 0.018306 BFGS: 95 11:15:04 -230.233476 0.017159 BFGS: 96 11:15:05 -230.233631 0.015962 BFGS: 97 11:15:06 -230.233784 0.016908 BFGS: 98 11:15:07 -230.233907 0.018092 BFGS: 99 11:15:09 -230.234002 0.020979 BFGS: 100 11:15:10 -230.234117 0.022699 BFGS: 101 11:15:11 -230.234327 0.024357 BFGS: 102 11:15:13 -230.234738 0.027821 BFGS: 103 11:15:15 -230.235477 0.039364 BFGS: 104 11:15:17 -230.236634 0.067473 BFGS: 105 11:15:18 -230.238180 0.104748 BFGS: 106 11:15:20 -230.239881 0.136091 BFGS: 107 11:15:21 -230.241731 0.157753 BFGS: 108 11:15:23 -230.243692 0.171156 BFGS: 109 11:15:24 -230.245731 0.178124 BFGS: 110 11:15:26 -230.247818 0.180054 BFGS: 111 11:15:27 -230.249923 0.177884 BFGS: 112 11:15:28 -230.252018 0.172295 BFGS: 113 11:15:29 -230.254074 0.163821 BFGS: 114 11:15:30 -230.256067 0.152912 BFGS: 115 11:15:32 -230.257974 0.140012 BFGS: 116 11:15:34 -230.259793 0.125482 BFGS: 117 11:15:35 -230.261469 0.115543 BFGS: 118 11:15:36 -230.263010 0.112861 BFGS: 119 11:15:38 -230.264411 0.109271 BFGS: 120 11:15:39 -230.265670 0.105052 BFGS: 121 11:15:40 -230.266794 0.100026 BFGS: 122 11:15:41 -230.267790 0.095194 BFGS: 123 11:15:42 -230.268683 0.088665 BFGS: 124 11:15:44 -230.269464 0.087062 BFGS: 125 11:15:45 -230.270215 0.070596 BFGS: 126 11:15:46 -230.270764 0.092811 BFGS: 127 11:15:47 -230.271403 0.076452 BFGS: 128 11:15:48 -230.271936 0.086623 BFGS: 129 11:15:49 -230.272498 0.076933 BFGS: 130 11:15:49 -230.272989 0.092376 BFGS: 131 11:15:50 -230.273505 0.089089 BFGS: 132 11:15:51 -230.274022 0.090062 BFGS: 133 11:15:52 -230.274519 0.096388 BFGS: 134 11:15:53 -230.275066 0.094839 BFGS: 135 11:15:53 -230.275594 0.096465 BFGS: 136 11:15:55 -230.276157 0.094603 BFGS: 137 11:15:56 -230.276719 0.094668 BFGS: 138 11:15:58 -230.277303 0.092763 BFGS: 139 11:16:00 -230.277902 0.091455 BFGS: 140 11:16:01 -230.278500 0.090172 BFGS: 141 11:16:03 -230.279149 0.086624 BFGS: 142 11:16:05 -230.279735 0.087810 BFGS: 143 11:16:06 -230.280396 0.083927 BFGS: 144 11:16:07 -230.281031 0.082593 BFGS: 145 11:16:08 -230.281701 0.078698 BFGS: 146 11:16:09 -230.282362 0.076356 BFGS: 147 11:16:10 -230.283047 0.071667 BFGS: 148 11:16:11 -230.283718 0.069042 BFGS: 149 11:16:12 -230.284416 0.063116 BFGS: 150 11:16:13 -230.285081 0.061224 BFGS: 151 11:16:14 -230.285788 0.052983 BFGS: 152 11:16:15 -230.286193 0.073472 BFGS: 153 11:16:16 -230.287047 0.045673 BFGS: 154 11:16:17 -230.287634 0.043372 BFGS: 155 11:16:18 -230.288234 0.047405 BFGS: 156 11:16:19 -230.288760 0.043735 BFGS: 157 11:16:20 -230.289264 0.045240 BFGS: 158 11:16:21 -230.289756 0.047762 BFGS: 159 11:16:22 -230.290179 0.043870 BFGS: 160 11:16:22 -230.290647 0.052089 BFGS: 161 11:16:23 -230.291090 0.050730 BFGS: 162 11:16:24 -230.291610 0.058565 BFGS: 163 11:16:25 -230.292193 0.060777 BFGS: 164 11:16:26 -230.292881 0.064720 BFGS: 165 11:16:27 -230.293738 0.072627 BFGS: 166 11:16:28 -230.294648 0.068811 BFGS: 167 11:16:29 -230.295871 0.082485 BFGS: 168 11:16:30 -230.297057 0.074469 BFGS: 169 11:16:31 -230.298640 0.085671 BFGS: 170 11:16:32 -230.300178 0.079038 BFGS: 171 11:16:33 -230.302090 0.100736 BFGS: 172 11:16:34 -230.303706 0.077965 BFGS: 173 11:16:35 -230.305600 0.085532 BFGS: 174 11:16:36 -230.307705 0.090007 BFGS: 175 11:16:37 -230.309956 0.094115 BFGS: 176 11:16:38 -230.312460 0.099243 BFGS: 177 11:16:39 -230.315135 0.103215 BFGS: 178 11:16:40 -230.318050 0.107893 BFGS: 179 11:16:41 -230.321143 0.111720 BFGS: 180 11:16:42 -230.324476 0.116202 BFGS: 181 11:16:43 -230.327989 0.123392 BFGS: 182 11:16:44 -230.331725 0.134134 BFGS: 183 11:16:44 -230.335611 0.146580 BFGS: 184 11:16:45 -230.339713 0.158022 BFGS: 185 11:16:46 -230.343966 0.172819 BFGS: 186 11:16:46 -230.348425 0.184246 BFGS: 187 11:16:47 -230.353074 0.202710 BFGS: 188 11:16:48 -230.357845 0.212954 BFGS: 189 11:16:48 -230.362959 0.235884 BFGS: 190 11:16:49 -230.367990 0.245922 BFGS: 191 11:16:49 -230.373600 0.270028 BFGS: 192 11:16:50 -230.378980 0.283604 BFGS: 193 11:16:50 -230.384998 0.305258 BFGS: 194 11:16:51 -230.390920 0.323143 BFGS: 195 11:16:51 -230.397310 0.342767 BFGS: 196 11:16:52 -230.403916 0.362587 BFGS: 197 11:16:53 -230.410701 0.381442 BFGS: 198 11:16:54 -230.418125 0.400355 BFGS: 199 11:16:54 -230.425275 0.419265 BFGS: 200 11:16:55 -230.433673 0.433058 BFGS: 201 11:16:56 -230.441163 0.453238 BFGS: 202 11:16:56 -230.450424 0.455444 BFGS: 203 11:16:57 -230.458483 0.477280 BFGS: 204 11:16:57 -230.467964 0.462006 BFGS: 205 11:16:58 -230.477053 0.493041 BFGS: 206 11:16:58 -230.485914 0.480102 BFGS: 207 11:16:59 -230.496170 0.491166 BFGS: 208 11:16:59 -230.504727 0.479062 BFGS: 209 11:17:00 -230.514967 0.458936 BFGS: 210 11:17:00 -230.523371 0.438048 BFGS: 211 11:17:01 -230.532608 0.406343 BFGS: 212 11:17:01 -230.540511 0.376678 BFGS: 213 11:17:02 -230.548081 0.351180 BFGS: 214 11:17:03 -230.555241 0.329480 BFGS: 215 11:17:03 -230.561453 0.317273 BFGS: 216 11:17:04 -230.567987 0.293760 BFGS: 217 11:17:05 -230.573415 0.286325 BFGS: 218 11:17:06 -230.579277 0.266252 BFGS: 219 11:17:06 -230.584355 0.259105 BFGS: 220 11:17:07 -230.589709 0.243674 BFGS: 221 11:17:07 -230.594503 0.237350 BFGS: 222 11:17:08 -230.599669 0.223377 BFGS: 223 11:17:09 -230.604090 0.220009 BFGS: 224 11:17:09 -230.609274 0.205311 BFGS: 225 11:17:10 -230.613487 0.203052 BFGS: 226 11:17:11 -230.618282 0.193635 BFGS: 227 11:17:11 -230.622591 0.194558 BFGS: 228 11:17:12 -230.627114 0.188828 BFGS: 229 11:17:13 -230.631390 0.191428 BFGS: 230 11:17:13 -230.635765 0.182230 BFGS: 231 11:17:14 -230.639959 0.187123 BFGS: 232 11:17:15 -230.644172 0.176597 BFGS: 233 11:17:15 -230.648292 0.179038 BFGS: 234 11:17:16 -230.652319 0.171757 BFGS: 235 11:17:17 -230.656328 0.168990 BFGS: 236 11:17:17 -230.660130 0.166828 BFGS: 237 11:17:18 -230.664080 0.155243 BFGS: 238 11:17:18 -230.667558 0.164242 BFGS: 239 11:17:19 -230.671366 0.141234 BFGS: 240 11:17:20 -230.674629 0.152520 BFGS: 241 11:17:20 -230.678017 0.138555 BFGS: 242 11:17:21 -230.681120 0.139722 BFGS: 243 11:17:21 -230.684117 0.132287 BFGS: 244 11:17:22 -230.686951 0.127374 BFGS: 245 11:17:23 -230.689585 0.123741 BFGS: 246 11:17:24 -230.692110 0.113344 BFGS: 247 11:17:25 -230.694377 0.114165 BFGS: 248 11:17:26 -230.696596 0.097475 BFGS: 249 11:17:27 -230.698508 0.103790 BFGS: 250 11:17:27 -230.700479 0.082536 BFGS: 251 11:17:28 -230.702092 0.089569 BFGS: 252 11:17:29 -230.704004 0.077579 BFGS: 253 11:17:30 -230.705363 0.076672 BFGS: 254 11:17:32 -230.706887 0.078382 BFGS: 255 11:17:33 -230.708454 0.065486 BFGS: 256 11:17:34 -230.710158 0.076335 BFGS: 257 11:17:34 -230.712044 0.062422 BFGS: 258 11:17:36 -230.714029 0.080813 BFGS: 259 11:17:36 -230.716284 0.080403 BFGS: 260 11:17:37 -230.718651 0.088007 BFGS: 261 11:17:37 -230.721275 0.101196 BFGS: 262 11:17:38 -230.724155 0.115586 BFGS: 263 11:17:39 -230.726924 0.134352 BFGS: 264 11:17:39 -230.730356 0.146654 BFGS: 265 11:17:41 -230.733251 0.168263 BFGS: 266 11:17:42 -230.736903 0.176013 BFGS: 267 11:17:43 -230.740243 0.194988 BFGS: 268 11:17:44 -230.744315 0.193826 BFGS: 269 11:17:45 -230.747894 0.209362 BFGS: 270 11:17:46 -230.752519 0.200089 BFGS: 271 11:17:47 -230.756523 0.206152 BFGS: 272 11:17:48 -230.760479 0.199496 BFGS: 273 11:17:48 -230.764627 0.196620 BFGS: 274 11:17:49 -230.768270 0.190181 BFGS: 275 11:17:50 -230.772481 0.178485 BFGS: 276 11:17:50 -230.775967 0.172671 BFGS: 277 11:17:51 -230.779962 0.157602 BFGS: 278 11:17:52 -230.783435 0.152444 BFGS: 279 11:17:52 -230.787163 0.137791 BFGS: 280 11:17:53 -230.790708 0.132589 BFGS: 281 11:17:54 -230.794298 0.120628 BFGS: 282 11:17:54 -230.797806 0.112583 BFGS: 283 11:17:55 -230.801295 0.101785 BFGS: 284 11:17:55 -230.804703 0.094635 BFGS: 285 11:17:56 -230.808138 0.085934 BFGS: 286 11:17:57 -230.811449 0.086256 BFGS: 287 11:17:57 -230.814757 0.087396 BFGS: 288 11:17:58 -230.817984 0.092350 BFGS: 289 11:17:58 -230.821115 0.097979 BFGS: 290 11:17:59 -230.824271 0.103116 BFGS: 291 11:17:59 -230.827170 0.106323 BFGS: 292 11:18:00 -230.830294 0.112098 BFGS: 293 11:18:01 -230.832927 0.112046 BFGS: 294 11:18:01 -230.835999 0.117790 BFGS: 295 11:18:02 -230.838516 0.124671 BFGS: 296 11:18:02 -230.841578 0.147368 BFGS: 297 11:18:03 -230.844195 0.152410 BFGS: 298 11:18:04 -230.847549 0.169952 BFGS: 299 11:18:04 -230.851343 0.170353 BFGS: 300 11:18:05 -230.856567 0.165327 BFGS: 301 11:18:05 -230.861120 0.145722 BFGS: 302 11:18:06 -230.864870 0.131586 BFGS: 303 11:18:07 -230.867627 0.110079 BFGS: 304 11:18:07 -230.870517 0.093696 BFGS: 305 11:18:08 -230.873264 0.076463 BFGS: 306 11:18:09 -230.876081 0.070258 BFGS: 307 11:18:10 -230.878853 0.066877 BFGS: 308 11:18:10 -230.881792 0.073569 BFGS: 309 11:18:11 -230.884196 0.089384 BFGS: 310 11:18:12 -230.887205 0.084137 BFGS: 311 11:18:12 -230.889285 0.087814 BFGS: 312 11:18:13 -230.892399 0.071905 BFGS: 313 11:18:13 -230.894602 0.063240 BFGS: 314 11:18:14 -230.896594 0.060442 BFGS: 315 11:18:15 -230.898710 0.049141 BFGS: 316 11:18:15 -230.900762 0.048919 BFGS: 317 11:18:16 -230.903117 0.044218 BFGS: 318 11:18:17 -230.905284 0.053785 BFGS: 319 11:18:17 -230.907499 0.090717 BFGS: 320 11:18:18 -230.909503 0.101307 BFGS: 321 11:18:19 -230.911715 0.096547 BFGS: 322 11:18:20 -230.914774 0.068242 BFGS: 323 11:18:20 -230.916647 0.101745 BFGS: 324 11:18:21 -230.919703 0.083205 BFGS: 325 11:18:22 -230.922787 0.094703 BFGS: 326 11:18:22 -230.925650 0.081633 BFGS: 327 11:18:23 -230.928975 0.090902 BFGS: 328 11:18:24 -230.932616 0.086629 BFGS: 329 11:18:24 -230.936443 0.082242 BFGS: 330 11:18:25 -230.940835 0.092832 BFGS: 331 11:18:26 -230.945396 0.116760 BFGS: 332 11:18:26 -230.950782 0.137871 BFGS: 333 11:18:27 -230.955998 0.168048 BFGS: 334 11:18:28 -230.962738 0.184472 BFGS: 335 11:18:28 -230.968244 0.222706 BFGS: 336 11:18:29 -230.975031 0.222035 BFGS: 337 11:18:30 -230.980620 0.237501 BFGS: 338 11:18:30 -230.986498 0.222620 BFGS: 339 11:18:31 -230.992035 0.160274 BFGS: 340 11:18:31 -230.997137 0.134522 BFGS: 341 11:18:32 -231.001052 0.103332 BFGS: 342 11:18:32 -231.004426 0.103177 BFGS: 343 11:18:33 -231.008419 0.112994 BFGS: 344 11:18:34 -231.012761 0.146265 BFGS: 345 11:18:34 -231.017087 0.163414 BFGS: 346 11:18:35 -231.021778 0.172865 BFGS: 347 11:18:35 -231.026678 0.177092 BFGS: 348 11:18:36 -231.031771 0.178755 BFGS: 349 11:18:37 -231.036957 0.175718 BFGS: 350 11:18:37 -231.042195 0.172756 BFGS: 351 11:18:38 -231.047387 0.164080 BFGS: 352 11:18:38 -231.052543 0.159364 BFGS: 353 11:18:39 -231.057491 0.144794 BFGS: 354 11:18:39 -231.062396 0.141828 BFGS: 355 11:18:40 -231.066882 0.122925 BFGS: 356 11:18:41 -231.071375 0.116979 BFGS: 357 11:18:41 -231.075323 0.101771 BFGS: 358 11:18:42 -231.079300 0.099715 BFGS: 359 11:18:42 -231.082557 0.085855 BFGS: 360 11:18:43 -231.086029 0.086666 BFGS: 361 11:18:44 -231.088438 0.074591 BFGS: 362 11:18:44 -231.091097 0.082037 BFGS: 363 11:18:45 -231.092909 0.073984 BFGS: 364 11:18:45 -231.094723 0.071380 BFGS: 365 11:18:46 -231.096127 0.075485 BFGS: 366 11:18:46 -231.097723 0.048812 BFGS: 367 11:18:47 -231.099561 0.080594 BFGS: 368 11:18:48 -231.101927 0.057260 BFGS: 369 11:18:48 -231.103197 0.075049 BFGS: 370 11:18:49 -231.104626 0.063217 BFGS: 371 11:18:49 -231.106243 0.090776 BFGS: 372 11:18:50 -231.107142 0.086780 BFGS: 373 11:18:51 -231.107913 0.076705 BFGS: 374 11:18:51 -231.108810 0.069054 BFGS: 375 11:18:52 -231.109618 0.063939 BFGS: 376 11:18:52 -231.110713 0.065159 BFGS: 377 11:18:53 -231.111606 0.074351 BFGS: 378 11:18:54 -231.112748 0.086179 BFGS: 379 11:18:54 -231.114099 0.078054 BFGS: 380 11:18:55 -231.115498 0.084544 BFGS: 381 11:18:55 -231.117115 0.073193 BFGS: 382 11:18:56 -231.118943 0.062746 BFGS: 383 11:18:57 -231.120543 0.053785 BFGS: 384 11:18:57 -231.122988 0.084630 BFGS: 385 11:18:58 -231.124284 0.067417 BFGS: 386 11:18:58 -231.126232 0.068917 BFGS: 387 11:18:59 -231.128024 0.057304 BFGS: 388 11:19:00 -231.129866 0.093769 BFGS: 389 11:19:01 -231.130730 0.070176 BFGS: 390 11:19:02 -231.131595 0.058010 BFGS: 391 11:19:03 -231.132445 0.040922 BFGS: 392 11:19:03 -231.132845 0.060995 BFGS: 393 11:19:04 -231.133744 0.053911 BFGS: 394 11:19:04 -231.134766 0.049525 BFGS: 395 11:19:04 -231.136066 0.039336 BFGS: 396 11:19:04 -231.137462 0.071178 BFGS: 397 11:19:04 -231.138917 0.092071 BFGS: 398 11:19:04 -231.140371 0.111089 BFGS: 399 11:19:04 -231.142129 0.114039 BFGS: 400 11:19:05 -231.144182 0.126539 BFGS: 401 11:19:06 -231.146037 0.127864 BFGS: 402 11:19:06 -231.147682 0.133266 BFGS: 403 11:19:07 -231.149240 0.136095 BFGS: 404 11:19:08 -231.150777 0.136129 BFGS: 405 11:19:08 -231.152253 0.134874 BFGS: 406 11:19:09 -231.153702 0.130907 BFGS: 407 11:19:10 -231.155060 0.127412 BFGS: 408 11:19:10 -231.156396 0.120119 BFGS: 409 11:19:11 -231.157588 0.116705 BFGS: 410 11:19:11 -231.158824 0.105112 BFGS: 411 11:19:12 -231.159842 0.106462 BFGS: 412 11:19:13 -231.160918 0.093241 BFGS: 413 11:19:13 -231.161800 0.088406 BFGS: 414 11:19:14 -231.162704 0.074190 BFGS: 415 11:19:15 -231.163475 0.068822 BFGS: 416 11:19:15 -231.164229 0.056433 BFGS: 417 11:19:16 -231.164966 0.044209 BFGS: 418 11:19:17 -231.165651 0.040193 BFGS: 419 11:19:17 -231.166541 0.036319 BFGS: 420 11:19:18 -231.167334 0.039690 BFGS: 421 11:19:18 -231.168761 0.093823 BFGS: 422 11:19:19 -231.169722 0.052823 BFGS: 423 11:19:20 -231.170937 0.071541 BFGS: 424 11:19:20 -231.171665 0.041903 BFGS: 425 11:19:21 -231.172271 0.035902 BFGS: 426 11:19:22 -231.172867 0.032361 BFGS: 427 11:19:22 -231.173532 0.028072 BFGS: 428 11:19:23 -231.174071 0.030037 BFGS: 429 11:19:23 -231.174595 0.030861 BFGS: 430 11:19:24 -231.175268 0.046379 BFGS: 431 11:19:25 -231.176216 0.070184 BFGS: 432 11:19:25 -231.177744 0.094576 BFGS: 433 11:19:26 -231.180244 0.119181 BFGS: 434 11:19:27 -231.183700 0.133657 BFGS: 435 11:19:27 -231.186897 0.133899 BFGS: 436 11:19:28 -231.190027 0.122443 BFGS: 437 11:19:29 -231.193074 0.108628 BFGS: 438 11:19:29 -231.195957 0.093495 BFGS: 439 11:19:30 -231.198599 0.071944 BFGS: 440 11:19:31 -231.200799 0.040223 BFGS: 441 11:19:32 -231.201651 0.027779 BFGS: 442 11:19:33 -231.202015 0.018183 BFGS: 443 11:19:34 -231.202234 0.020709 BFGS: 444 11:19:35 -231.202366 0.018077 BFGS: 445 11:19:35 -231.202438 0.017426 BFGS: 446 11:19:36 -231.202497 0.015108 BFGS: 447 11:19:36 -231.202538 0.014388 BFGS: 448 11:19:37 -231.202651 0.016218 BFGS: 449 11:19:38 -231.202799 0.021065 BFGS: 450 11:19:38 -231.203130 0.033358 BFGS: 451 11:19:39 -231.203734 0.051889 BFGS: 452 11:19:40 -231.204608 0.068581 BFGS: 453 11:19:40 -231.205565 0.077595 BFGS: 454 11:19:41 -231.206569 0.080696 BFGS: 455 11:19:42 -231.207618 0.079470 BFGS: 456 11:19:42 -231.208646 0.075389 BFGS: 457 11:19:43 -231.209654 0.068823 BFGS: 458 11:19:44 -231.210576 0.060841 BFGS: 459 11:19:44 -231.211427 0.050999 BFGS: 460 11:19:45 -231.212130 0.040729 BFGS: 461 11:19:46 -231.212721 0.028115 BFGS: 462 11:19:46 -231.213085 0.017990 BFGS: 463 11:19:47 -231.213252 0.012897 BFGS: 464 11:19:48 -231.213298 0.011960 BFGS: 465 11:19:48 -231.213343 0.008604 BFGS: 466 11:19:49 -231.213381 0.006815 BFGS: 467 11:19:50 -231.213410 0.007452 BFGS: 468 11:19:50 -231.213445 0.009209 BFGS: 469 11:19:51 -231.213544 0.015618 BFGS: 470 11:19:52 -231.213740 0.020430 BFGS: 471 11:19:52 -231.214165 0.039031 BFGS: 472 11:19:53 -231.214767 0.044410 BFGS: 473 11:19:54 -231.215536 0.051480 BFGS: 474 11:19:54 -231.216429 0.053043 BFGS: 475 11:19:55 -231.217397 0.060537 BFGS: 476 11:19:55 -231.218394 0.066422 BFGS: 477 11:19:56 -231.219400 0.070108 BFGS: 478 11:19:57 -231.220367 0.070365 BFGS: 479 11:19:57 -231.221277 0.067975 BFGS: 480 11:19:58 -231.222100 0.056811 BFGS: 481 11:19:58 -231.222513 0.071233 BFGS: 482 11:19:59 -231.222845 0.036457 BFGS: 483 11:20:00 -231.223115 0.033528 BFGS: 484 11:20:00 -231.223343 0.025673 BFGS: 485 11:20:01 -231.223454 0.023263 BFGS: 486 11:20:01 -231.223557 0.009437 BFGS: 487 11:20:02 -231.223587 0.016260 BFGS: 488 11:20:03 -231.223603 0.008950 BFGS: 489 11:20:03 -231.223614 0.007803 BFGS: 490 11:20:04 -231.223626 0.007441 BFGS: 491 11:20:04 -231.223637 0.010880 BFGS: 492 11:20:05 -231.223665 0.014664 BFGS: 493 11:20:06 -231.223733 0.025755 BFGS: 494 11:20:06 -231.223858 0.025826 BFGS: 495 11:20:06 -231.224070 0.033928 BFGS: 496 11:20:07 -231.224330 0.021296 BFGS: 497 11:20:08 -231.224507 0.018747 BFGS: 498 11:20:08 -231.224604 0.026087 BFGS: 499 11:20:09 -231.224684 0.018791 BFGS: 500 11:20:10 -231.224792 0.018947 BFGS: 501 11:20:11 -231.224930 0.022865 BFGS: 502 11:20:11 -231.225106 0.029404 BFGS: 503 11:20:12 -231.225317 0.031209 BFGS: 504 11:20:12 -231.225456 0.018464 BFGS: 505 11:20:13 -231.225505 0.009291 BFGS: 506 11:20:14 -231.225527 0.004533 BFGS: 507 11:20:14 -231.225533 0.005408 BFGS: 508 11:20:15 -231.225536 0.006834 BFGS: 509 11:20:15 -231.225540 0.007297 BFGS: 510 11:20:16 -231.225545 0.006008 BFGS: 511 11:20:17 -231.225552 0.005102 BFGS: 512 11:20:17 -231.225562 0.004951 BFGS: 513 11:20:18 -231.225578 0.007819 BFGS: 514 11:20:19 -231.225604 0.012111 BFGS: 515 11:20:19 -231.225650 0.017748 BFGS: 516 11:20:20 -231.225733 0.025610 BFGS: 517 11:20:21 -231.225875 0.029510 BFGS: 518 11:20:22 -231.226085 0.029389 BFGS: 519 11:20:22 -231.226311 0.027406 BFGS: 520 11:20:23 -231.226555 0.024322 BFGS: 521 11:20:24 -231.226769 0.017104 BFGS: 522 11:20:24 -231.226875 0.007102 BFGS: 523 11:20:25 -231.226899 0.005509 BFGS: 524 11:20:26 -231.226907 0.003018 BFGS: 525 11:20:26 -231.226908 0.002932 BFGS: 526 11:20:27 -231.226909 0.002920 BFGS: 527 11:20:28 -231.226910 0.002923 BFGS: 528 11:20:28 -231.226912 0.002955 BFGS: 529 11:20:29 -231.226916 0.004001 BFGS: 530 11:20:29 -231.226928 0.005673 BFGS: 531 11:20:30 -231.226954 0.007767 BFGS: 532 11:20:31 -231.227010 0.012296 BFGS: 533 11:20:31 -231.227100 0.017231 BFGS: 534 11:20:32 -231.227205 0.019844 BFGS: 535 11:20:32 -231.227321 0.020610 BFGS: 536 11:20:33 -231.227440 0.019953 BFGS: 537 11:20:33 -231.227556 0.019523 BFGS: 538 11:20:34 -231.227663 0.018203 BFGS: 539 11:20:34 -231.227755 0.015595 BFGS: 540 11:20:35 -231.227827 0.011339 BFGS: 541 11:20:36 -231.227866 0.004865 BFGS: 542 11:20:36 -231.227873 0.003479 BFGS: 543 11:20:37 -231.227877 0.001899 BFGS: 544 11:20:37 -231.227877 0.002014 BFGS: 545 11:20:38 -231.227878 0.001320 BFGS: 546 11:20:38 -231.227878 0.001352 BFGS: 547 11:20:38 -231.227878 0.001419 BFGS: 548 11:20:39 -231.227879 0.002195 BFGS: 549 11:20:40 -231.227881 0.003482 BFGS: 550 11:20:40 -231.227885 0.004882 BFGS: 551 11:20:41 -231.227894 0.006473 BFGS: 552 11:20:42 -231.227912 0.007803 BFGS: 553 11:20:43 -231.227948 0.008722 BFGS: 554 11:20:44 -231.228010 0.010554 BFGS: 555 11:20:44 -231.228080 0.012353 BFGS: 556 11:20:45 -231.228146 0.011204 BFGS: 557 11:20:45 -231.228186 0.010159 BFGS: 558 11:20:46 -231.228195 0.004513 BFGS: 559 11:20:47 -231.228195 0.001513 BFGS: 560 11:20:47 -231.228196 0.000417 BFGS: 561 11:20:48 -231.228196 0.000173 BFGS: 562 11:20:48 -231.228196 0.000063 BFGS: 563 11:20:49 -231.228196 0.000038 BFGS: 564 11:20:50 -231.228196 0.000007 BFGS: 565 11:20:50 -231.228196 0.000006 BFGS: 566 11:20:51 -231.228196 0.000001 BFGS: 567 11:20:52 -231.228196 0.000000 BFGS: 568 11:20:52 -231.228196 0.000000 BFGS: 569 11:20:53 -231.228196 0.000000 BFGS: 570 11:20:53 -231.228196 0.000000 BFGS: 571 11:20:54 -231.228196 0.000000 BFGS: 572 11:20:55 -231.228196 0.000000 BFGS: 573 11:20:55 -231.228196 0.000000 BFGS: 574 11:20:56 -231.228196 0.000000 BFGS: 575 11:20:56 -231.228196 0.000000 BFGS: 576 11:20:57 -231.228196 0.000000 BFGS: 577 11:20:58 -231.228196 0.000000 BFGS: 578 11:20:58 -231.228196 0.000000 BFGS: 579 11:20:59 -231.228196 0.000000 BFGS: 580 11:20:59 -231.228196 0.000000 BFGS: 581 11:21:00 -231.228196 0.000000 BFGS: 582 11:21:01 -231.228196 0.000000 Minimization converged after 582 steps. Maximum force component: 7.936155201200652e-09 eV/Angstrom Maximum stress component: 5.760728650793344e-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 = [[6.99440096e-01 5.61612680e-01 3.52977392e-01] [3.00559904e-01 6.16126801e-02 1.47022608e-01] [3.00559904e-01 4.38387320e-01 6.47022608e-01] [6.99440096e-01 9.38387320e-01 8.52977392e-01] [8.34966565e-01 8.23026939e-01 5.84146155e-01] [1.65033435e-01 3.23026939e-01 9.15853845e-01] [1.65033435e-01 1.76973061e-01 4.15853845e-01] [8.34966565e-01 6.76973061e-01 8.41461546e-02] [2.00425601e-01 8.40908460e-01 7.34000386e-01] [7.99574399e-01 3.40908460e-01 7.65999614e-01] [7.99574399e-01 1.59091540e-01 2.65999614e-01] [2.00425601e-01 6.59091540e-01 2.34000386e-01] [5.95863363e-01 5.14890506e-01 3.65681164e-01] [4.04136637e-01 1.48905064e-02 1.34318836e-01] [4.04136637e-01 4.85109494e-01 6.34318836e-01] [5.95863363e-01 9.85109494e-01 8.65681164e-01] [8.70941669e-01 5.00061057e-01 4.97539627e-01] [1.29058331e-01 6.10572022e-05 2.46037315e-03] [1.29058331e-01 4.99938943e-01 5.02460373e-01] [8.70941669e-01 9.99938943e-01 9.97539627e-01] [6.19705837e-01 5.09825895e-01 1.92226438e-01] [3.80294163e-01 9.82589523e-03 3.07773562e-01] [3.80294163e-01 4.90174105e-01 8.07773562e-01] [6.19705837e-01 9.90174105e-01 6.92226438e-01] [7.55635682e-01 7.73907119e-01 6.23352946e-01] [2.44364318e-01 2.73907119e-01 8.76647054e-01] [2.44364318e-01 2.26092881e-01 3.76647054e-01] [7.55635682e-01 7.26092881e-01 1.23352946e-01] [8.24873178e-01 9.67544098e-01 5.77814174e-01] [1.75126822e-01 4.67544098e-01 9.22185826e-01] [1.75126822e-01 3.24559023e-02 4.22185826e-01] [8.24873178e-01 5.32455902e-01 7.78141741e-02] [1.97674651e-01 9.85611678e-01 7.37909418e-01] [8.02325349e-01 4.85611678e-01 7.62090582e-01] [8.02325349e-01 1.43883218e-02 2.62090582e-01] [1.97674651e-01 5.14388322e-01 2.37909418e-01] [1.19730983e-01 8.06987447e-01 5.67530125e-01] [8.80269017e-01 3.06987447e-01 9.32469875e-01] [8.80269017e-01 1.93012553e-01 4.32469875e-01] [1.19730983e-01 6.93012553e-01 6.75301250e-02] [3.82335991e-01 7.98192193e-01 8.70546178e-01] [6.17664009e-01 2.98192193e-01 6.29453822e-01] [6.17664009e-01 2.01807807e-01 1.29453822e-01] [3.82335991e-01 7.01807807e-01 3.70546178e-01] [7.16620241e-01 7.54691448e-01 3.63965894e-01] [2.83379759e-01 2.54691448e-01 1.36034106e-01] [2.83379759e-01 2.45308552e-01 6.36034106e-01] [7.16620241e-01 7.45308552e-01 8.63965894e-01] [7.54262624e-02 7.60689718e-01 7.59734116e-01] [9.24573738e-01 2.60689718e-01 7.40265884e-01] [9.24573738e-01 2.39310282e-01 2.40265884e-01] [7.54262624e-02 7.39310282e-01 2.59734116e-01]] cellpar = Cell([[9.074244839591428, -2.5407008892995923e-18, 0.9565718054036678], [-7.073535094160324e-18, 7.567658975012422, -9.330272926973224e-17], [-7.713955466212252, -4.437402499497113e-17, 5.017352641024998]]) forces = [[-4.66988913e-09 7.93615520e-09 1.04047892e-09] [ 4.66988913e-09 7.93615520e-09 -1.04047892e-09] [ 4.66988913e-09 -7.93615520e-09 -1.04047892e-09] [-4.66988913e-09 -7.93615520e-09 1.04047892e-09] [-6.01480368e-09 1.57944425e-09 -1.13518486e-09] [ 6.01480368e-09 1.57944425e-09 1.13518486e-09] [ 6.01480368e-09 -1.57944425e-09 1.13518486e-09] [-6.01480368e-09 -1.57944425e-09 -1.13518486e-09] [ 5.83196384e-09 4.14796309e-09 -3.26946289e-09] [-5.83196384e-09 4.14796309e-09 3.26946289e-09] [-5.83196384e-09 -4.14796309e-09 3.26946289e-09] [ 5.83196384e-09 -4.14796309e-09 -3.26946289e-09] [ 2.79052571e-09 -4.79609462e-09 1.86390891e-09] [-2.79052571e-09 -4.79609462e-09 -1.86390891e-09] [-2.79052571e-09 4.79609462e-09 -1.86390891e-09] [ 2.79052571e-09 4.79609462e-09 1.86390891e-09] [ 2.49255594e-09 2.11108943e-09 4.64824616e-10] [-2.49255594e-09 2.11108943e-09 -4.64824616e-10] [-2.49255594e-09 -2.11108943e-09 -4.64824616e-10] [ 2.49255594e-09 -2.11108943e-09 4.64824616e-10] [ 1.06455055e-10 -1.21663830e-09 -3.53493226e-09] [-1.06455055e-10 -1.21663830e-09 3.53493226e-09] [-1.06455055e-10 1.21663830e-09 3.53493226e-09] [ 1.06455055e-10 1.21663830e-09 -3.53493226e-09] [-1.37766321e-09 -7.97997688e-10 8.54039616e-10] [ 1.37766321e-09 -7.97997688e-10 -8.54039616e-10] [ 1.37766321e-09 7.97997688e-10 -8.54039616e-10] [-1.37766321e-09 7.97997688e-10 8.54039616e-10] [-2.60422564e-09 2.10078013e-09 7.32538156e-10] [ 2.60422564e-09 2.10078013e-09 -7.32538156e-10] [ 2.60422564e-09 -2.10078013e-09 -7.32538156e-10] [-2.60422564e-09 -2.10078013e-09 7.32538156e-10] [ 7.36681986e-10 -2.42565045e-09 -1.03406426e-09] [-7.36681986e-10 -2.42565045e-09 1.03406426e-09] [-7.36681986e-10 2.42565045e-09 1.03406426e-09] [ 7.36681986e-10 2.42565045e-09 -1.03406426e-09] [-2.93828909e-09 -3.64424206e-10 1.07578481e-09] [ 2.93828909e-09 -3.64424206e-10 -1.07578481e-09] [ 2.93828909e-09 3.64424206e-10 -1.07578481e-09] [-2.93828909e-09 3.64424206e-10 1.07578481e-09] [-2.98152114e-10 -6.67389807e-10 -2.53571979e-09] [ 2.98152114e-10 -6.67389807e-10 2.53571979e-09] [ 2.98152114e-10 6.67389807e-10 2.53571979e-09] [-2.98152114e-10 6.67389807e-10 -2.53571979e-09] [-7.74590645e-11 -3.07035205e-09 -7.00112661e-11] [ 7.74590645e-11 -3.07035205e-09 7.00112661e-11] [ 7.74590645e-11 3.07035205e-09 7.00112661e-11] [-7.74590645e-11 3.07035205e-09 -7.00112661e-11] [ 7.39326397e-10 -3.93055641e-09 4.29200689e-09] [-7.39326397e-10 -3.93055641e-09 -4.29200689e-09] [-7.39326397e-10 3.93055641e-09 -4.29200689e-09] [ 7.39326397e-10 3.93055641e-09 4.29200689e-09]] stress = [-2.43081841e-10 5.76072865e-10 1.27345898e-10 7.84026619e-29 3.22600276e-10 -5.12436903e-28] energy per atom = -4.405244436287345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0