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_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== 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 09:11:46 -224.799071 19.039560 BFGS: 1 09:11:47 -228.830173 2.275774 BFGS: 2 09:11:47 -229.370526 1.226020 BFGS: 3 09:11:48 -229.840665 2.466938 BFGS: 4 09:11:48 -229.447307 5.797213 BFGS: 5 09:11:48 -230.073206 0.639558 BFGS: 6 09:11:49 -230.116565 0.423451 BFGS: 7 09:11:49 -230.165388 0.593161 BFGS: 8 09:11:50 -230.180314 0.532414 BFGS: 9 09:11:50 -230.193230 0.202792 BFGS: 10 09:11:50 -230.197128 0.095260 BFGS: 11 09:11:51 -230.199149 0.064112 BFGS: 12 09:11:51 -230.203482 0.076930 BFGS: 13 09:11:52 -230.205450 0.074141 BFGS: 14 09:11:52 -230.208531 0.075719 BFGS: 15 09:11:52 -230.212607 0.091705 BFGS: 16 09:11:53 -230.219026 0.122603 BFGS: 17 09:11:53 -230.226104 0.098762 BFGS: 18 09:11:53 -230.233327 0.102513 BFGS: 19 09:11:54 -230.241948 0.132485 BFGS: 20 09:11:54 -230.253547 0.208991 BFGS: 21 09:11:55 -230.266055 0.203134 BFGS: 22 09:11:55 -230.275494 0.105005 BFGS: 23 09:11:55 -230.280601 0.100864 BFGS: 24 09:11:56 -230.284778 0.090389 BFGS: 25 09:11:56 -230.289700 0.118200 BFGS: 26 09:11:56 -230.296073 0.123420 BFGS: 27 09:11:57 -230.303474 0.093936 BFGS: 28 09:11:57 -230.310626 0.108225 BFGS: 29 09:11:58 -230.314917 0.087825 BFGS: 30 09:11:58 -230.318042 0.119721 BFGS: 31 09:11:59 -230.321182 0.054805 BFGS: 32 09:11:59 -230.322135 0.027486 BFGS: 33 09:12:00 -230.322405 0.028560 BFGS: 34 09:12:00 -230.322777 0.029067 BFGS: 35 09:12:00 -230.323090 0.027304 BFGS: 36 09:12:01 -230.323487 0.024289 BFGS: 37 09:12:01 -230.323985 0.034100 BFGS: 38 09:12:02 -230.324809 0.046346 BFGS: 39 09:12:02 -230.326154 0.053857 BFGS: 40 09:12:02 -230.328300 0.057905 BFGS: 41 09:12:03 -230.331377 0.066050 BFGS: 42 09:12:03 -230.334783 0.077030 BFGS: 43 09:12:04 -230.338442 0.083839 BFGS: 44 09:12:04 -230.342389 0.089588 BFGS: 45 09:12:04 -230.346635 0.098821 BFGS: 46 09:12:05 -230.351156 0.104759 BFGS: 47 09:12:05 -230.355896 0.106293 BFGS: 48 09:12:05 -230.360764 0.104503 BFGS: 49 09:12:06 -230.365649 0.099890 BFGS: 50 09:12:06 -230.370343 0.095069 BFGS: 51 09:12:07 -230.374838 0.090211 BFGS: 52 09:12:07 -230.377534 0.084244 BFGS: 53 09:12:07 -230.378384 0.124716 BFGS: 54 09:12:08 -230.381038 0.050367 BFGS: 55 09:12:08 -230.381886 0.040220 BFGS: 56 09:12:08 -230.384635 0.064741 BFGS: 57 09:12:09 -230.386507 0.078505 BFGS: 58 09:12:09 -230.391181 0.097503 BFGS: 59 09:12:10 -230.397389 0.137329 BFGS: 60 09:12:10 -230.405103 0.177792 BFGS: 61 09:12:11 -230.411356 0.220118 BFGS: 62 09:12:11 -230.416674 0.229378 BFGS: 63 09:12:11 -230.421255 0.223687 BFGS: 64 09:12:12 -230.425267 0.209781 BFGS: 65 09:12:13 -230.428764 0.190638 BFGS: 66 09:12:13 -230.431806 0.167379 BFGS: 67 09:12:13 -230.434419 0.142034 BFGS: 68 09:12:14 -230.436674 0.114080 BFGS: 69 09:12:14 -230.438582 0.087896 BFGS: 70 09:12:15 -230.440282 0.055370 BFGS: 71 09:12:15 -230.441650 0.045671 BFGS: 72 09:12:15 -230.443169 0.069882 BFGS: 73 09:12:16 -230.444100 0.055711 BFGS: 74 09:12:16 -230.445320 0.067331 BFGS: 75 09:12:17 -230.446786 0.072658 BFGS: 76 09:12:17 -230.448555 0.087715 BFGS: 77 09:12:17 -230.450610 0.087019 BFGS: 78 09:12:18 -230.452975 0.120094 BFGS: 79 09:12:18 -230.455585 0.095882 BFGS: 80 09:12:19 -230.458779 0.123060 BFGS: 81 09:12:19 -230.462907 0.084185 BFGS: 82 09:12:19 -230.468109 0.094512 BFGS: 83 09:12:20 -230.472330 0.167199 BFGS: 84 09:12:20 -230.478584 0.217836 BFGS: 85 09:12:21 -230.485205 0.215897 BFGS: 86 09:12:21 -230.495280 0.150606 BFGS: 87 09:12:22 -230.501409 0.117026 BFGS: 88 09:12:22 -230.511615 0.129346 BFGS: 89 09:12:23 -230.521486 0.132841 BFGS: 90 09:12:23 -230.530654 0.126989 BFGS: 91 09:12:24 -230.538562 0.207794 BFGS: 92 09:12:24 -230.543487 0.149441 BFGS: 93 09:12:25 -230.550784 0.295598 BFGS: 94 09:12:25 -230.556659 0.111000 BFGS: 95 09:12:26 -230.560397 0.092356 BFGS: 96 09:12:26 -230.563380 0.061725 BFGS: 97 09:12:27 -230.564565 0.055309 BFGS: 98 09:12:27 -230.565736 0.056384 BFGS: 99 09:12:28 -230.566610 0.054982 BFGS: 100 09:12:28 -230.567555 0.047748 BFGS: 101 09:12:29 -230.568571 0.042758 BFGS: 102 09:12:29 -230.569390 0.041121 BFGS: 103 09:12:30 -230.570014 0.032249 BFGS: 104 09:12:30 -230.570492 0.031050 BFGS: 105 09:12:30 -230.570844 0.034076 BFGS: 106 09:12:31 -230.571108 0.023016 BFGS: 107 09:12:31 -230.571309 0.018238 BFGS: 108 09:12:32 -230.571491 0.020101 BFGS: 109 09:12:32 -230.571670 0.023174 BFGS: 110 09:12:32 -230.571908 0.028921 BFGS: 111 09:12:33 -230.572293 0.027502 BFGS: 112 09:12:33 -230.572973 0.037944 BFGS: 113 09:12:34 -230.574196 0.051213 BFGS: 114 09:12:34 -230.576057 0.063122 BFGS: 115 09:12:35 -230.578108 0.079390 BFGS: 116 09:12:35 -230.580390 0.095602 BFGS: 117 09:12:36 -230.582857 0.106067 BFGS: 118 09:12:36 -230.585457 0.112143 BFGS: 119 09:12:37 -230.588141 0.114829 BFGS: 120 09:12:37 -230.590869 0.114843 BFGS: 121 09:12:38 -230.593605 0.112710 BFGS: 122 09:12:38 -230.596318 0.108824 BFGS: 123 09:12:39 -230.598982 0.103496 BFGS: 124 09:12:39 -230.601574 0.096982 BFGS: 125 09:12:39 -230.604073 0.089514 BFGS: 126 09:12:40 -230.606464 0.081294 BFGS: 127 09:12:40 -230.608733 0.072592 BFGS: 128 09:12:41 -230.610868 0.065641 BFGS: 129 09:12:41 -230.612867 0.060578 BFGS: 130 09:12:42 -230.614717 0.060301 BFGS: 131 09:12:42 -230.616432 0.059197 BFGS: 132 09:12:43 -230.617980 0.058659 BFGS: 133 09:12:43 -230.619441 0.055957 BFGS: 134 09:12:44 -230.620644 0.078288 BFGS: 135 09:12:44 -230.621877 0.064271 BFGS: 136 09:12:45 -230.622888 0.076160 BFGS: 137 09:12:45 -230.623854 0.075681 BFGS: 138 09:12:46 -230.624728 0.077688 BFGS: 139 09:12:46 -230.625594 0.076795 BFGS: 140 09:12:46 -230.626318 0.089305 BFGS: 141 09:12:47 -230.627048 0.083959 BFGS: 142 09:12:47 -230.627736 0.086470 BFGS: 143 09:12:47 -230.628418 0.082596 BFGS: 144 09:12:48 -230.629075 0.084352 BFGS: 145 09:12:48 -230.629729 0.077487 BFGS: 146 09:12:49 -230.630356 0.083657 BFGS: 147 09:12:49 -230.630973 0.079380 BFGS: 148 09:12:50 -230.631599 0.075454 BFGS: 149 09:12:50 -230.632191 0.077421 BFGS: 150 09:12:51 -230.632818 0.068765 BFGS: 151 09:12:51 -230.633386 0.075016 BFGS: 152 09:12:52 -230.634004 0.065761 BFGS: 153 09:12:52 -230.634569 0.069778 BFGS: 154 09:12:52 -230.635167 0.063648 BFGS: 155 09:12:53 -230.635734 0.064182 BFGS: 156 09:12:53 -230.636317 0.058898 BFGS: 157 09:12:54 -230.636875 0.057820 BFGS: 158 09:12:54 -230.637445 0.051790 BFGS: 159 09:12:55 -230.637984 0.050359 BFGS: 160 09:12:55 -230.638193 0.054303 BFGS: 161 09:12:56 -230.638866 0.041924 BFGS: 162 09:12:56 -230.639464 0.040862 BFGS: 163 09:12:57 -230.640118 0.035126 BFGS: 164 09:12:57 -230.640569 0.036321 BFGS: 165 09:12:58 -230.640956 0.031262 BFGS: 166 09:12:58 -230.641344 0.034322 BFGS: 167 09:12:59 -230.641733 0.045991 BFGS: 168 09:12:59 -230.642000 0.031771 BFGS: 169 09:13:00 -230.642571 0.034894 BFGS: 170 09:13:00 -230.643438 0.040984 BFGS: 171 09:13:00 -230.644842 0.069945 BFGS: 172 09:13:01 -230.646448 0.084377 BFGS: 173 09:13:02 -230.648744 0.110884 BFGS: 174 09:13:02 -230.651338 0.126255 BFGS: 175 09:13:02 -230.654589 0.146157 BFGS: 176 09:13:03 -230.657872 0.155044 BFGS: 177 09:13:03 -230.661984 0.172547 BFGS: 178 09:13:04 -230.665325 0.168722 BFGS: 179 09:13:04 -230.670129 0.233482 BFGS: 180 09:13:04 -230.673580 0.225508 BFGS: 181 09:13:05 -230.678014 0.232564 BFGS: 182 09:13:05 -230.681532 0.225961 BFGS: 183 09:13:06 -230.686236 0.225310 BFGS: 184 09:13:06 -230.689993 0.179526 BFGS: 185 09:13:07 -230.693804 0.218840 BFGS: 186 09:13:07 -230.699273 0.177936 BFGS: 187 09:13:08 -230.702746 0.163224 BFGS: 188 09:13:08 -230.707699 0.159851 BFGS: 189 09:13:09 -230.712026 0.152693 BFGS: 190 09:13:09 -230.717014 0.146343 BFGS: 191 09:13:10 -230.721599 0.139043 BFGS: 192 09:13:10 -230.726657 0.131719 BFGS: 193 09:13:11 -230.731349 0.124647 BFGS: 194 09:13:11 -230.736391 0.118562 BFGS: 195 09:13:12 -230.741012 0.117862 BFGS: 196 09:13:12 -230.745980 0.120991 BFGS: 197 09:13:12 -230.750314 0.122513 BFGS: 198 09:13:13 -230.755329 0.119786 BFGS: 199 09:13:13 -230.759090 0.130343 BFGS: 200 09:13:14 -230.764098 0.120204 BFGS: 201 09:13:14 -230.767750 0.132059 BFGS: 202 09:13:14 -230.771905 0.130556 BFGS: 203 09:13:15 -230.775778 0.137243 BFGS: 204 09:13:15 -230.779538 0.140744 BFGS: 205 09:13:16 -230.783430 0.154487 BFGS: 206 09:13:16 -230.787189 0.160244 BFGS: 207 09:13:16 -230.790842 0.170039 BFGS: 208 09:13:17 -230.794350 0.169251 BFGS: 209 09:13:17 -230.797919 0.182244 BFGS: 210 09:13:18 -230.801367 0.179932 BFGS: 211 09:13:18 -230.804788 0.185876 BFGS: 212 09:13:19 -230.808301 0.187516 BFGS: 213 09:13:19 -230.811569 0.188034 BFGS: 214 09:13:19 -230.815201 0.189469 BFGS: 215 09:13:20 -230.818286 0.190232 BFGS: 216 09:13:20 -230.821992 0.185223 BFGS: 217 09:13:21 -230.825011 0.198094 BFGS: 218 09:13:21 -230.828466 0.187481 BFGS: 219 09:13:22 -230.831693 0.200286 BFGS: 220 09:13:22 -230.834961 0.197067 BFGS: 221 09:13:23 -230.838305 0.201069 BFGS: 222 09:13:23 -230.841557 0.202680 BFGS: 223 09:13:24 -230.844941 0.200930 BFGS: 224 09:13:24 -230.848211 0.206729 BFGS: 225 09:13:25 -230.851626 0.200198 BFGS: 226 09:13:25 -230.854939 0.209179 BFGS: 227 09:13:26 -230.858388 0.200657 BFGS: 228 09:13:26 -230.861765 0.210410 BFGS: 229 09:13:27 -230.865265 0.202273 BFGS: 230 09:13:27 -230.868719 0.211147 BFGS: 231 09:13:27 -230.872289 0.205458 BFGS: 232 09:13:28 -230.875843 0.211381 BFGS: 233 09:13:28 -230.879500 0.209149 BFGS: 234 09:13:28 -230.883175 0.212289 BFGS: 235 09:13:29 -230.886943 0.212346 BFGS: 236 09:13:29 -230.890750 0.214176 BFGS: 237 09:13:30 -230.894633 0.215256 BFGS: 238 09:13:30 -230.898579 0.217089 BFGS: 239 09:13:31 -230.902647 0.217662 BFGS: 240 09:13:31 -230.906715 0.221994 BFGS: 241 09:13:31 -230.910988 0.219460 BFGS: 242 09:13:32 -230.915153 0.228751 BFGS: 243 09:13:33 -230.919559 0.228790 BFGS: 244 09:13:33 -230.923951 0.233910 BFGS: 245 09:13:33 -230.928522 0.237176 BFGS: 246 09:13:34 -230.933072 0.240370 BFGS: 247 09:13:34 -230.937876 0.246095 BFGS: 248 09:13:34 -230.942543 0.248066 BFGS: 249 09:13:35 -230.947556 0.256586 BFGS: 250 09:13:35 -230.952486 0.264528 BFGS: 251 09:13:36 -230.957618 0.272499 BFGS: 252 09:13:36 -230.962813 0.280814 BFGS: 253 09:13:37 -230.968112 0.288918 BFGS: 254 09:13:37 -230.973493 0.297977 BFGS: 255 09:13:38 -230.978774 0.303541 BFGS: 256 09:13:38 -230.984203 0.315706 BFGS: 257 09:13:39 -230.989871 0.322484 BFGS: 258 09:13:39 -230.995469 0.332556 BFGS: 259 09:13:40 -231.001272 0.339777 BFGS: 260 09:13:40 -231.007057 0.347721 BFGS: 261 09:13:40 -231.012972 0.355043 BFGS: 262 09:13:41 -231.018928 0.360465 BFGS: 263 09:13:41 -231.024944 0.368170 BFGS: 264 09:13:42 -231.031066 0.370256 BFGS: 265 09:13:42 -231.037166 0.378643 BFGS: 266 09:13:43 -231.043441 0.381334 BFGS: 267 09:13:43 -231.049645 0.392505 BFGS: 268 09:13:44 -231.056052 0.405830 BFGS: 269 09:13:44 -231.062376 0.414457 BFGS: 270 09:13:45 -231.068918 0.428895 BFGS: 271 09:13:45 -231.075342 0.432649 BFGS: 272 09:13:46 -231.082006 0.449767 BFGS: 273 09:13:46 -231.088728 0.450153 BFGS: 274 09:13:47 -231.095476 0.463188 BFGS: 275 09:13:47 -231.101445 0.475372 BFGS: 276 09:13:48 -231.108221 0.477543 BFGS: 277 09:13:48 -231.114922 0.485744 BFGS: 278 09:13:49 -231.121821 0.487146 BFGS: 279 09:13:49 -231.128758 0.492776 BFGS: 280 09:13:50 -231.135789 0.493361 BFGS: 281 09:13:50 -231.142922 0.495905 BFGS: 282 09:13:50 -231.150058 0.496352 BFGS: 283 09:13:51 -231.157382 0.495172 BFGS: 284 09:13:51 -231.164602 0.496101 BFGS: 285 09:13:52 -231.172103 0.490931 BFGS: 286 09:13:53 -231.179406 0.492342 BFGS: 287 09:13:53 -231.187043 0.483994 BFGS: 288 09:13:54 -231.194455 0.484730 BFGS: 289 09:13:54 -231.202178 0.474725 BFGS: 290 09:13:55 -231.209714 0.473709 BFGS: 291 09:13:56 -231.217502 0.462718 BFGS: 292 09:13:56 -231.225145 0.459924 BFGS: 293 09:13:56 -231.232991 0.447755 BFGS: 294 09:13:57 -231.240709 0.443760 BFGS: 295 09:13:57 -231.248606 0.429891 BFGS: 296 09:13:58 -231.256358 0.425561 BFGS: 297 09:13:58 -231.264299 0.409229 BFGS: 298 09:13:59 -231.272037 0.405741 BFGS: 299 09:13:59 -231.280016 0.385947 BFGS: 300 09:13:59 -231.287683 0.384490 BFGS: 301 09:14:00 -231.295686 0.361070 BFGS: 302 09:14:00 -231.303248 0.360738 BFGS: 303 09:14:01 -231.311209 0.337200 BFGS: 304 09:14:01 -231.318693 0.333550 BFGS: 305 09:14:02 -231.326520 0.314288 BFGS: 306 09:14:02 -231.333944 0.305070 BFGS: 307 09:14:03 -231.341606 0.290160 BFGS: 308 09:14:03 -231.348931 0.276577 BFGS: 309 09:14:03 -231.356421 0.264342 BFGS: 310 09:14:04 -231.363601 0.248374 BFGS: 311 09:14:04 -231.370907 0.236932 BFGS: 312 09:14:05 -231.377899 0.220733 BFGS: 313 09:14:05 -231.385015 0.208192 BFGS: 314 09:14:06 -231.391762 0.193915 BFGS: 315 09:14:06 -231.398697 0.178317 BFGS: 316 09:14:07 -231.405125 0.168566 BFGS: 317 09:14:07 -231.411891 0.147571 BFGS: 318 09:14:08 -231.417959 0.144077 BFGS: 319 09:14:08 -231.424445 0.119481 BFGS: 320 09:14:08 -231.430261 0.117505 BFGS: 321 09:14:09 -231.436317 0.095904 BFGS: 322 09:14:09 -231.442001 0.091698 BFGS: 323 09:14:10 -231.447199 0.085760 BFGS: 324 09:14:10 -231.452669 0.068715 BFGS: 325 09:14:11 -231.457718 0.070672 BFGS: 326 09:14:11 -231.462662 0.065987 BFGS: 327 09:14:11 -231.467440 0.070512 BFGS: 328 09:14:12 -231.472011 0.070932 BFGS: 329 09:14:12 -231.476383 0.074363 BFGS: 330 09:14:13 -231.480552 0.076166 BFGS: 331 09:14:13 -231.484474 0.081056 BFGS: 332 09:14:14 -231.488208 0.081667 BFGS: 333 09:14:14 -231.491643 0.090188 BFGS: 334 09:14:15 -231.494905 0.087740 BFGS: 335 09:14:16 -231.497881 0.100337 BFGS: 336 09:14:16 -231.500664 0.100134 BFGS: 337 09:14:16 -231.503396 0.133054 BFGS: 338 09:14:17 -231.505787 0.116574 BFGS: 339 09:14:17 -231.508960 0.202724 BFGS: 340 09:14:18 -231.511574 0.149810 BFGS: 341 09:14:18 -231.517212 0.164653 BFGS: 342 09:14:19 -231.525186 0.119639 BFGS: 343 09:14:19 -231.530931 0.138940 BFGS: 344 09:14:19 -231.536480 0.142361 BFGS: 345 09:14:20 -231.541417 0.144707 BFGS: 346 09:14:20 -231.545563 0.141965 BFGS: 347 09:14:21 -231.550138 0.142873 BFGS: 348 09:14:21 -231.554034 0.133839 BFGS: 349 09:14:22 -231.558120 0.117922 BFGS: 350 09:14:23 -231.561968 0.101396 BFGS: 351 09:14:23 -231.566117 0.107936 BFGS: 352 09:14:24 -231.570700 0.104385 BFGS: 353 09:14:25 -231.575834 0.110987 BFGS: 354 09:14:25 -231.580920 0.109273 BFGS: 355 09:14:26 -231.583958 0.074722 BFGS: 356 09:14:26 -231.586427 0.076120 BFGS: 357 09:14:27 -231.587729 0.064384 BFGS: 358 09:14:27 -231.588926 0.060690 BFGS: 359 09:14:28 -231.591083 0.044906 BFGS: 360 09:14:28 -231.592956 0.078909 BFGS: 361 09:14:29 -231.594235 0.086731 BFGS: 362 09:14:30 -231.595693 0.082076 BFGS: 363 09:14:30 -231.597495 0.083792 BFGS: 364 09:14:31 -231.599600 0.067046 BFGS: 365 09:14:32 -231.602023 0.079829 BFGS: 366 09:14:32 -231.604456 0.075507 BFGS: 367 09:14:33 -231.607176 0.072274 BFGS: 368 09:14:33 -231.609993 0.075310 BFGS: 369 09:14:33 -231.612980 0.083944 BFGS: 370 09:14:34 -231.615827 0.082633 BFGS: 371 09:14:34 -231.618660 0.089667 BFGS: 372 09:14:34 -231.621330 0.085557 BFGS: 373 09:14:35 -231.624089 0.085001 BFGS: 374 09:14:35 -231.626968 0.086002 BFGS: 375 09:14:36 -231.629787 0.090712 BFGS: 376 09:14:36 -231.632557 0.099302 BFGS: 377 09:14:36 -231.635272 0.106618 BFGS: 378 09:14:37 -231.637999 0.113913 BFGS: 379 09:14:38 -231.640767 0.117642 BFGS: 380 09:14:38 -231.643592 0.118940 BFGS: 381 09:14:39 -231.646468 0.116000 BFGS: 382 09:14:39 -231.649359 0.109321 BFGS: 383 09:14:39 -231.652262 0.097806 BFGS: 384 09:14:40 -231.654817 0.087304 BFGS: 385 09:14:40 -231.657142 0.068270 BFGS: 386 09:14:41 -231.659314 0.074590 BFGS: 387 09:14:41 -231.661474 0.076711 BFGS: 388 09:14:42 -231.663726 0.075417 BFGS: 389 09:14:42 -231.666170 0.075527 BFGS: 390 09:14:43 -231.668954 0.082624 BFGS: 391 09:14:43 -231.671534 0.087271 BFGS: 392 09:14:44 -231.674535 0.110545 BFGS: 393 09:14:44 -231.677688 0.116235 BFGS: 394 09:14:44 -231.680903 0.118686 BFGS: 395 09:14:45 -231.683964 0.109165 BFGS: 396 09:14:45 -231.686813 0.093566 BFGS: 397 09:14:46 -231.689293 0.071930 BFGS: 398 09:14:46 -231.691692 0.055054 BFGS: 399 09:14:47 -231.693703 0.054921 BFGS: 400 09:14:47 -231.696127 0.063029 BFGS: 401 09:14:47 -231.698374 0.058023 BFGS: 402 09:14:48 -231.699890 0.064805 BFGS: 403 09:14:48 -231.700714 0.063862 BFGS: 404 09:14:49 -231.701278 0.069801 BFGS: 405 09:14:49 -231.701783 0.063910 BFGS: 406 09:14:49 -231.702443 0.059076 BFGS: 407 09:14:50 -231.703167 0.052116 BFGS: 408 09:14:50 -231.703866 0.052612 BFGS: 409 09:14:51 -231.704623 0.041751 BFGS: 410 09:14:51 -231.705688 0.038850 BFGS: 411 09:14:52 -231.707251 0.048512 BFGS: 412 09:14:52 -231.709702 0.062892 BFGS: 413 09:14:52 -231.712831 0.080455 BFGS: 414 09:14:53 -231.715631 0.104852 BFGS: 415 09:14:53 -231.719259 0.128832 BFGS: 416 09:14:54 -231.721834 0.114553 BFGS: 417 09:14:54 -231.724068 0.096400 BFGS: 418 09:14:55 -231.726141 0.079118 BFGS: 419 09:14:55 -231.728073 0.062787 BFGS: 420 09:14:56 -231.729517 0.064857 BFGS: 421 09:14:56 -231.731204 0.068989 BFGS: 422 09:14:56 -231.732875 0.070175 BFGS: 423 09:14:57 -231.734597 0.071255 BFGS: 424 09:14:57 -231.736286 0.071273 BFGS: 425 09:14:58 -231.738003 0.070169 BFGS: 426 09:14:58 -231.739658 0.071514 BFGS: 427 09:14:59 -231.741364 0.073418 BFGS: 428 09:15:00 -231.742984 0.073261 BFGS: 429 09:15:00 -231.744665 0.073021 BFGS: 430 09:15:00 -231.746260 0.071617 BFGS: 431 09:15:01 -231.747880 0.069130 BFGS: 432 09:15:01 -231.749460 0.066458 BFGS: 433 09:15:02 -231.751025 0.066186 BFGS: 434 09:15:02 -231.752565 0.065002 BFGS: 435 09:15:03 -231.754064 0.066081 BFGS: 436 09:15:03 -231.755542 0.064158 BFGS: 437 09:15:04 -231.756960 0.064608 BFGS: 438 09:15:04 -231.758356 0.061329 BFGS: 439 09:15:05 -231.759679 0.061261 BFGS: 440 09:15:05 -231.760968 0.055878 BFGS: 441 09:15:06 -231.762245 0.052135 BFGS: 442 09:15:07 -231.763389 0.048524 BFGS: 443 09:15:07 -231.764456 0.037355 BFGS: 444 09:15:08 -231.765354 0.038006 BFGS: 445 09:15:08 -231.765835 0.034173 BFGS: 446 09:15:09 -231.766442 0.036898 BFGS: 447 09:15:09 -231.766805 0.029944 BFGS: 448 09:15:10 -231.767006 0.021592 BFGS: 449 09:15:10 -231.767101 0.018086 BFGS: 450 09:15:11 -231.767181 0.013170 BFGS: 451 09:15:11 -231.767281 0.015347 BFGS: 452 09:15:12 -231.767475 0.014317 BFGS: 453 09:15:12 -231.767790 0.014551 BFGS: 454 09:15:12 -231.768095 0.017657 BFGS: 455 09:15:13 -231.768296 0.025421 BFGS: 456 09:15:13 -231.768512 0.027110 BFGS: 457 09:15:14 -231.769514 0.039217 BFGS: 458 09:15:15 -231.770328 0.048920 BFGS: 459 09:15:15 -231.771500 0.051443 BFGS: 460 09:15:16 -231.772574 0.045082 BFGS: 461 09:15:16 -231.773507 0.039268 BFGS: 462 09:15:17 -231.774473 0.029969 BFGS: 463 09:15:17 -231.775369 0.025675 BFGS: 464 09:15:18 -231.776194 0.021710 BFGS: 465 09:15:18 -231.776880 0.020053 BFGS: 466 09:15:19 -231.777379 0.015644 BFGS: 467 09:15:19 -231.777565 0.011222 BFGS: 468 09:15:20 -231.777641 0.009312 BFGS: 469 09:15:20 -231.777677 0.009445 BFGS: 470 09:15:21 -231.777692 0.009712 BFGS: 471 09:15:21 -231.777715 0.009493 BFGS: 472 09:15:22 -231.777757 0.010373 BFGS: 473 09:15:22 -231.777842 0.015940 BFGS: 474 09:15:23 -231.778020 0.024464 BFGS: 475 09:15:23 -231.778395 0.035847 BFGS: 476 09:15:24 -231.778852 0.041872 BFGS: 477 09:15:25 -231.779407 0.043603 BFGS: 478 09:15:25 -231.780035 0.041547 BFGS: 479 09:15:25 -231.780692 0.042568 BFGS: 480 09:15:26 -231.781312 0.041620 BFGS: 481 09:15:26 -231.781818 0.038260 BFGS: 482 09:15:27 -231.782134 0.031353 BFGS: 483 09:15:27 -231.782216 0.023940 BFGS: 484 09:15:28 -231.782259 0.019238 BFGS: 485 09:15:28 -231.782306 0.012290 BFGS: 486 09:15:29 -231.782339 0.010346 BFGS: 487 09:15:29 -231.782370 0.008835 BFGS: 488 09:15:30 -231.782402 0.011761 BFGS: 489 09:15:30 -231.782445 0.013933 BFGS: 490 09:15:31 -231.782526 0.018044 BFGS: 491 09:15:31 -231.782679 0.028096 BFGS: 492 09:15:32 -231.782948 0.032522 BFGS: 493 09:15:32 -231.783401 0.046723 BFGS: 494 09:15:33 -231.784099 0.052550 BFGS: 495 09:15:33 -231.784783 0.059356 BFGS: 496 09:15:34 -231.785661 0.062251 BFGS: 497 09:15:34 -231.786448 0.065431 BFGS: 498 09:15:35 -231.787430 0.062322 BFGS: 499 09:15:35 -231.788137 0.066987 BFGS: 500 09:15:36 -231.789153 0.051087 BFGS: 501 09:15:36 -231.789697 0.061641 BFGS: 502 09:15:37 -231.790417 0.045077 BFGS: 503 09:15:37 -231.790891 0.052073 BFGS: 504 09:15:37 -231.791359 0.035048 BFGS: 505 09:15:38 -231.791714 0.035193 BFGS: 506 09:15:38 -231.791991 0.031564 BFGS: 507 09:15:39 -231.792199 0.019228 BFGS: 508 09:15:39 -231.792360 0.017770 BFGS: 509 09:15:39 -231.792449 0.017318 BFGS: 510 09:15:40 -231.792523 0.019957 BFGS: 511 09:15:40 -231.792578 0.019372 BFGS: 512 09:15:41 -231.792645 0.020016 BFGS: 513 09:15:41 -231.792804 0.015703 BFGS: 514 09:15:42 -231.792867 0.019812 BFGS: 515 09:15:42 -231.793035 0.015643 BFGS: 516 09:15:43 -231.793181 0.017930 BFGS: 517 09:15:43 -231.793363 0.014734 BFGS: 518 09:15:44 -231.793518 0.016389 BFGS: 519 09:15:44 -231.793717 0.017132 BFGS: 520 09:15:45 -231.793856 0.016475 BFGS: 521 09:15:46 -231.794062 0.026494 BFGS: 522 09:15:46 -231.794170 0.019560 BFGS: 523 09:15:46 -231.794409 0.042004 BFGS: 524 09:15:47 -231.794721 0.039162 BFGS: 525 09:15:47 -231.795208 0.071201 BFGS: 526 09:15:48 -231.795611 0.038129 BFGS: 527 09:15:48 -231.795805 0.038247 BFGS: 528 09:15:48 -231.795995 0.028388 BFGS: 529 09:15:49 -231.796162 0.021358 BFGS: 530 09:15:49 -231.796322 0.014873 BFGS: 531 09:15:50 -231.796477 0.016072 BFGS: 532 09:15:50 -231.796640 0.016825 BFGS: 533 09:15:51 -231.796819 0.015112 BFGS: 534 09:15:52 -231.796980 0.016002 BFGS: 535 09:15:52 -231.797084 0.009121 BFGS: 536 09:15:52 -231.797142 0.009929 BFGS: 537 09:15:52 -231.797160 0.006770 BFGS: 538 09:15:53 -231.797173 0.007225 BFGS: 539 09:15:53 -231.797188 0.007597 BFGS: 540 09:15:54 -231.797219 0.009928 BFGS: 541 09:15:54 -231.797274 0.012959 BFGS: 542 09:15:54 -231.797388 0.015598 BFGS: 543 09:15:55 -231.797609 0.019431 BFGS: 544 09:15:55 -231.797994 0.026231 BFGS: 545 09:15:56 -231.798583 0.032713 BFGS: 546 09:15:56 -231.799313 0.034310 BFGS: 547 09:15:57 -231.800056 0.036608 BFGS: 548 09:15:57 -231.800737 0.034725 BFGS: 549 09:15:57 -231.801500 0.036345 BFGS: 550 09:15:58 -231.801813 0.034030 BFGS: 551 09:15:58 -231.802188 0.034268 BFGS: 552 09:15:59 -231.802427 0.025941 BFGS: 553 09:15:59 -231.802477 0.007974 BFGS: 554 09:16:00 -231.802490 0.009932 BFGS: 555 09:16:00 -231.802495 0.008808 BFGS: 556 09:16:00 -231.802500 0.007995 BFGS: 557 09:16:01 -231.802514 0.006718 BFGS: 558 09:16:01 -231.802534 0.007375 BFGS: 559 09:16:02 -231.802570 0.009841 BFGS: 560 09:16:02 -231.802637 0.012300 BFGS: 561 09:16:02 -231.802774 0.016875 BFGS: 562 09:16:03 -231.803058 0.034823 BFGS: 563 09:16:03 -231.803439 0.043261 BFGS: 564 09:16:03 -231.803856 0.049767 BFGS: 565 09:16:04 -231.804272 0.045651 BFGS: 566 09:16:04 -231.804619 0.038996 BFGS: 567 09:16:04 -231.804873 0.024944 BFGS: 568 09:16:05 -231.804998 0.012080 BFGS: 569 09:16:06 -231.805028 0.007693 BFGS: 570 09:16:06 -231.805056 0.002969 BFGS: 571 09:16:06 -231.805067 0.004047 BFGS: 572 09:16:07 -231.805072 0.001247 BFGS: 573 09:16:07 -231.805074 0.001038 BFGS: 574 09:16:08 -231.805074 0.000993 BFGS: 575 09:16:08 -231.805074 0.000940 BFGS: 576 09:16:09 -231.805074 0.000979 BFGS: 577 09:16:09 -231.805074 0.001053 BFGS: 578 09:16:10 -231.805075 0.001320 BFGS: 579 09:16:10 -231.805077 0.002534 BFGS: 580 09:16:10 -231.805080 0.004394 BFGS: 581 09:16:11 -231.805088 0.007433 BFGS: 582 09:16:12 -231.805105 0.011690 BFGS: 583 09:16:12 -231.805141 0.016696 BFGS: 584 09:16:13 -231.805194 0.019273 BFGS: 585 09:16:13 -231.805243 0.015858 BFGS: 586 09:16:14 -231.805270 0.007561 BFGS: 587 09:16:14 -231.805275 0.002595 BFGS: 588 09:16:15 -231.805275 0.000979 BFGS: 589 09:16:15 -231.805276 0.000290 BFGS: 590 09:16:15 -231.805276 0.000285 BFGS: 591 09:16:16 -231.805276 0.000089 BFGS: 592 09:16:16 -231.805276 0.000031 BFGS: 593 09:16:17 -231.805276 0.000008 BFGS: 594 09:16:17 -231.805276 0.000004 BFGS: 595 09:16:18 -231.805276 0.000003 BFGS: 596 09:16:18 -231.805276 0.000001 BFGS: 597 09:16:19 -231.805276 0.000000 BFGS: 598 09:16:19 -231.805276 0.000000 BFGS: 599 09:16:20 -231.805276 0.000000 BFGS: 600 09:16:20 -231.805276 0.000000 BFGS: 601 09:16:21 -231.805276 0.000000 Minimization converged after 601 steps. Maximum force component: 1.1690289488710757e-08 eV/Angstrom Maximum stress component: 3.4369648722720016e-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 = [[0.70023829 0.55923699 0.35199163] [0.29976171 0.05923699 0.14800837] [0.29976171 0.44076301 0.64800837] [0.70023829 0.94076301 0.85199163] [0.83320201 0.82524068 0.58301768] [0.16679799 0.32524068 0.91698232] [0.16679799 0.17475932 0.41698232] [0.83320201 0.67475932 0.08301768] [0.20416649 0.84357133 0.73806869] [0.79583351 0.34357133 0.76193131] [0.79583351 0.15642867 0.26193131] [0.20416649 0.65642867 0.23806869] [0.59495921 0.51104256 0.36334457] [0.40504079 0.01104256 0.13665543] [0.40504079 0.48895744 0.63665543] [0.59495921 0.98895744 0.86334457] [0.87488172 0.49822177 0.50104823] [0.12511828 0.99822177 0.99895177] [0.12511828 0.50177823 0.49895177] [0.87488172 0.00177823 0.00104823] [0.62135189 0.50547288 0.19033187] [0.37864811 0.00547288 0.30966813] [0.37864811 0.49452712 0.80966813] [0.62135189 0.99452712 0.69033187] [0.75255554 0.77585732 0.62188824] [0.24744446 0.27585732 0.87811176] [0.24744446 0.22414268 0.37811176] [0.75255554 0.72414268 0.12188824] [0.82154958 0.97155429 0.57512605] [0.17845042 0.47155429 0.92487395] [0.17845042 0.02844571 0.42487395] [0.82154958 0.52844571 0.07512605] [0.19940226 0.99009151 0.73896333] [0.80059774 0.49009151 0.76103667] [0.80059774 0.00990849 0.26103667] [0.19940226 0.50990849 0.23896333] [0.1237862 0.80748427 0.57026226] [0.8762138 0.30748427 0.92973774] [0.8762138 0.19251573 0.42973774] [0.1237862 0.69251573 0.07026226] [0.38937053 0.80192336 0.8788373 ] [0.61062947 0.30192336 0.6211627 ] [0.61062947 0.19807664 0.1211627 ] [0.38937053 0.69807664 0.3788373 ] [0.71468923 0.75487816 0.36060792] [0.28531077 0.25487816 0.13939208] [0.28531077 0.24512184 0.63939208] [0.71468923 0.74512184 0.86060792] [0.07762247 0.76293137 0.76357552] [0.92237753 0.26293137 0.73642448] [0.92237753 0.23706863 0.23642448] [0.07762247 0.73706863 0.26357552]] cellpar = Cell([[9.01166460119046, 3.2755069885527066e-18, 0.9125526910866751], [7.306966389660074e-18, 7.4768992835526955, 8.998335296096724e-17], [-7.645748989197851, 4.0748305069331413e-17, 4.954741698190579]]) forces = [[-8.02734287e-09 -4.20464265e-10 2.90919164e-09] [ 8.02734287e-09 -4.20464265e-10 -2.90919164e-09] [ 8.02734287e-09 4.20464265e-10 -2.90919164e-09] [-8.02734287e-09 4.20464265e-10 2.90919164e-09] [ 1.68202848e-09 5.30014532e-09 -2.96444341e-09] [-1.68202848e-09 5.30014532e-09 2.96444341e-09] [-1.68202848e-09 -5.30014532e-09 2.96444341e-09] [ 1.68202848e-09 -5.30014532e-09 -2.96444341e-09] [-3.08783901e-09 -1.16902895e-08 2.96926958e-09] [ 3.08783901e-09 -1.16902895e-08 -2.96926958e-09] [ 3.08783901e-09 1.16902895e-08 -2.96926958e-09] [-3.08783901e-09 1.16902895e-08 2.96926958e-09] [ 8.24050268e-09 7.21245131e-10 -3.03816341e-09] [-8.24050268e-09 7.21245131e-10 3.03816341e-09] [-8.24050268e-09 -7.21245131e-10 3.03816341e-09] [ 8.24050268e-09 -7.21245131e-10 -3.03816341e-09] [ 2.88644667e-10 -1.07365509e-09 -2.63927761e-09] [-2.88644667e-10 -1.07365509e-09 2.63927761e-09] [-2.88644667e-10 1.07365509e-09 2.63927761e-09] [ 2.88644667e-10 1.07365509e-09 -2.63927761e-09] [-9.62749667e-10 -1.14063571e-09 1.19995104e-10] [ 9.62749667e-10 -1.14063571e-09 -1.19995104e-10] [ 9.62749667e-10 1.14063571e-09 -1.19995104e-10] [-9.62749667e-10 1.14063571e-09 1.19995104e-10] [ 1.04108604e-09 2.92383027e-10 2.08361729e-09] [-1.04108604e-09 2.92383027e-10 -2.08361729e-09] [-1.04108604e-09 -2.92383027e-10 -2.08361729e-09] [ 1.04108604e-09 -2.92383027e-10 2.08361729e-09] [-2.52193368e-09 1.93509236e-10 -4.55267039e-10] [ 2.52193368e-09 1.93509236e-10 4.55267039e-10] [ 2.52193368e-09 -1.93509236e-10 4.55267039e-10] [-2.52193368e-09 -1.93509236e-10 -4.55267039e-10] [-7.32221940e-10 2.57277697e-10 4.16219671e-10] [ 7.32221940e-10 2.57277697e-10 -4.16219671e-10] [ 7.32221940e-10 -2.57277697e-10 -4.16219671e-10] [-7.32221940e-10 -2.57277697e-10 4.16219671e-10] [ 6.03684289e-12 2.23652849e-09 -8.28020685e-09] [-6.03684289e-12 2.23652849e-09 8.28020685e-09] [-6.03684289e-12 -2.23652849e-09 8.28020685e-09] [ 6.03684289e-12 -2.23652849e-09 -8.28020685e-09] [-1.63065022e-09 3.94172763e-09 3.50207206e-09] [ 1.63065022e-09 3.94172763e-09 -3.50207206e-09] [ 1.63065022e-09 -3.94172763e-09 -3.50207206e-09] [-1.63065022e-09 -3.94172763e-09 3.50207206e-09] [ 2.85231348e-09 -2.91719079e-09 3.89029383e-09] [-2.85231348e-09 -2.91719079e-09 -3.89029383e-09] [-2.85231348e-09 2.91719079e-09 -3.89029383e-09] [ 2.85231348e-09 2.91719079e-09 3.89029383e-09] [ 5.42293262e-09 5.01919975e-09 -1.30668426e-09] [-5.42293262e-09 5.01919975e-09 1.30668426e-09] [-5.42293262e-09 -5.01919975e-09 1.30668426e-09] [ 5.42293262e-09 -5.01919975e-09 -1.30668426e-09]] stress = [ 3.43696487e-10 -5.64334240e-11 -7.39747463e-11 3.15813714e-29 -6.04178878e-11 -3.67142021e-28] energy per atom = -4.416342135674529 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0