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 13:46:49 -225.013876 18.7483 BFGS: 1 13:46:50 -228.832458 2.3333 BFGS: 2 13:46:50 -229.282934 1.2329 BFGS: 3 13:46:51 -229.646437 2.9461 BFGS: 4 13:46:51 -229.417639 5.4295 BFGS: 5 13:46:51 -229.859739 1.1470 BFGS: 6 13:46:51 -229.833923 1.4963 BFGS: 7 13:46:52 -229.935231 0.2804 BFGS: 8 13:46:52 -229.961491 0.2005 BFGS: 9 13:46:52 -229.989653 0.2600 BFGS: 10 13:46:53 -229.996720 0.1195 BFGS: 11 13:46:53 -229.999466 0.0684 BFGS: 12 13:46:54 -230.001931 0.1006 BFGS: 13 13:46:54 -230.004812 0.1216 BFGS: 14 13:46:55 -230.007552 0.1067 BFGS: 15 13:46:55 -230.010463 0.0926 BFGS: 16 13:46:56 -230.014197 0.0997 BFGS: 17 13:46:56 -230.019492 0.1601 BFGS: 18 13:46:57 -230.025514 0.1364 BFGS: 19 13:46:57 -230.031044 0.1074 BFGS: 20 13:46:58 -230.037661 0.1343 BFGS: 21 13:46:58 -230.046835 0.2463 BFGS: 22 13:46:59 -230.057127 0.2617 BFGS: 23 13:46:59 -230.065397 0.1485 BFGS: 24 13:47:00 -230.069993 0.0964 BFGS: 25 13:47:01 -230.073794 0.0873 BFGS: 26 13:47:01 -230.078895 0.1393 BFGS: 27 13:47:02 -230.086132 0.1375 BFGS: 28 13:47:02 -230.094914 0.1167 BFGS: 29 13:47:03 -230.102738 0.1027 BFGS: 30 13:47:03 -230.108659 0.0953 BFGS: 31 13:47:04 -230.111871 0.0838 BFGS: 32 13:47:04 -230.112218 0.0672 BFGS: 33 13:47:04 -230.113815 0.0288 BFGS: 34 13:47:05 -230.114016 0.0234 BFGS: 35 13:47:06 -230.114313 0.0182 BFGS: 36 13:47:06 -230.114500 0.0249 BFGS: 37 13:47:06 -230.114840 0.0332 BFGS: 38 13:47:07 -230.115242 0.0332 BFGS: 39 13:47:07 -230.115918 0.0399 BFGS: 40 13:47:08 -230.116980 0.0485 BFGS: 41 13:47:08 -230.118785 0.0632 BFGS: 42 13:47:09 -230.121657 0.0887 BFGS: 43 13:47:09 -230.125769 0.0980 BFGS: 44 13:47:10 -230.130010 0.0868 BFGS: 45 13:47:11 -230.134392 0.0935 BFGS: 46 13:47:11 -230.138571 0.0848 BFGS: 47 13:47:11 -230.142573 0.0995 BFGS: 48 13:47:12 -230.145146 0.1010 BFGS: 49 13:47:13 -230.150192 0.1423 BFGS: 50 13:47:14 -230.152860 0.0997 BFGS: 51 13:47:14 -230.154533 0.0519 BFGS: 52 13:47:15 -230.155077 0.0529 BFGS: 53 13:47:15 -230.157027 0.0865 BFGS: 54 13:47:16 -230.158682 0.1008 BFGS: 55 13:47:17 -230.161636 0.1150 BFGS: 56 13:47:17 -230.165216 0.1088 BFGS: 57 13:47:18 -230.170241 0.1172 BFGS: 58 13:47:19 -230.176069 0.0952 BFGS: 59 13:47:19 -230.181099 0.0895 BFGS: 60 13:47:20 -230.185501 0.0919 BFGS: 61 13:47:20 -230.187882 0.0862 BFGS: 62 13:47:21 -230.190609 0.0720 BFGS: 63 13:47:21 -230.192787 0.0989 BFGS: 64 13:47:22 -230.194624 0.0875 BFGS: 65 13:47:23 -230.195804 0.0557 BFGS: 66 13:47:23 -230.196644 0.0494 BFGS: 67 13:47:23 -230.197679 0.0637 BFGS: 68 13:47:24 -230.199562 0.1207 BFGS: 69 13:47:25 -230.201620 0.1230 BFGS: 70 13:47:26 -230.204568 0.1328 BFGS: 71 13:47:26 -230.206617 0.0930 BFGS: 72 13:47:27 -230.209782 0.1220 BFGS: 73 13:47:27 -230.212234 0.1359 BFGS: 74 13:47:27 -230.217283 0.1702 BFGS: 75 13:47:28 -230.224182 0.1687 BFGS: 76 13:47:28 -230.232008 0.2116 BFGS: 77 13:47:29 -230.234593 0.2840 BFGS: 78 13:47:30 -230.241865 0.1940 BFGS: 79 13:47:30 -230.250690 0.1835 BFGS: 80 13:47:31 -230.256415 0.1909 BFGS: 81 13:47:31 -230.264604 0.1091 BFGS: 82 13:47:32 -230.274615 0.1358 BFGS: 83 13:47:32 -230.282991 0.2582 BFGS: 84 13:47:33 -230.289880 0.2061 BFGS: 85 13:47:33 -230.292241 0.1076 BFGS: 86 13:47:34 -230.294510 0.0718 BFGS: 87 13:47:35 -230.296536 0.0951 BFGS: 88 13:47:35 -230.299442 0.1423 BFGS: 89 13:47:36 -230.301737 0.1504 BFGS: 90 13:47:36 -230.303502 0.0811 BFGS: 91 13:47:37 -230.305218 0.0605 BFGS: 92 13:47:38 -230.305963 0.0570 BFGS: 93 13:47:38 -230.306348 0.0305 BFGS: 94 13:47:39 -230.306599 0.0291 BFGS: 95 13:47:40 -230.306821 0.0286 BFGS: 96 13:47:40 -230.306963 0.0201 BFGS: 97 13:47:41 -230.307101 0.0193 BFGS: 98 13:47:42 -230.307285 0.0273 BFGS: 99 13:47:42 -230.307528 0.0373 BFGS: 100 13:47:42 -230.307728 0.0328 BFGS: 101 13:47:43 -230.307857 0.0262 BFGS: 102 13:47:43 -230.307994 0.0202 BFGS: 103 13:47:44 -230.308172 0.0238 BFGS: 104 13:47:44 -230.308467 0.0316 BFGS: 105 13:47:45 -230.308973 0.0404 BFGS: 106 13:47:45 -230.309847 0.0572 BFGS: 107 13:47:46 -230.311369 0.0786 BFGS: 108 13:47:47 -230.313085 0.0891 BFGS: 109 13:47:47 -230.315021 0.0938 BFGS: 110 13:47:48 -230.317095 0.0953 BFGS: 111 13:47:48 -230.319240 0.0975 BFGS: 112 13:47:49 -230.321404 0.1008 BFGS: 113 13:47:50 -230.323550 0.1014 BFGS: 114 13:47:50 -230.325650 0.0999 BFGS: 115 13:47:51 -230.327685 0.0969 BFGS: 116 13:47:51 -230.329638 0.0926 BFGS: 117 13:47:52 -230.331494 0.0874 BFGS: 118 13:47:52 -230.333262 0.0812 BFGS: 119 13:47:53 -230.334890 0.0744 BFGS: 120 13:47:53 -230.336390 0.0669 BFGS: 121 13:47:54 -230.337756 0.0589 BFGS: 122 13:47:55 -230.338981 0.0554 BFGS: 123 13:47:55 -230.340070 0.0522 BFGS: 124 13:47:56 -230.341010 0.0534 BFGS: 125 13:47:56 -230.341842 0.0452 BFGS: 126 13:47:57 -230.342486 0.0645 BFGS: 127 13:47:58 -230.343122 0.0352 BFGS: 128 13:47:58 -230.343571 0.0568 BFGS: 129 13:47:59 -230.343993 0.0577 BFGS: 130 13:48:00 -230.344359 0.0560 BFGS: 131 13:48:00 -230.344711 0.0658 BFGS: 132 13:48:01 -230.345059 0.0582 BFGS: 133 13:48:02 -230.345410 0.0591 BFGS: 134 13:48:02 -230.345814 0.0543 BFGS: 135 13:48:03 -230.346185 0.0594 BFGS: 136 13:48:03 -230.346606 0.0593 BFGS: 137 13:48:04 -230.347018 0.0634 BFGS: 138 13:48:04 -230.347478 0.0622 BFGS: 139 13:48:05 -230.347931 0.0654 BFGS: 140 13:48:05 -230.348430 0.0641 BFGS: 141 13:48:05 -230.348924 0.0664 BFGS: 142 13:48:06 -230.349462 0.0650 BFGS: 143 13:48:06 -230.349995 0.0664 BFGS: 144 13:48:07 -230.350572 0.0646 BFGS: 145 13:48:08 -230.351140 0.0653 BFGS: 146 13:48:08 -230.351755 0.0629 BFGS: 147 13:48:09 -230.352349 0.0632 BFGS: 148 13:48:10 -230.352999 0.0601 BFGS: 149 13:48:11 -230.353613 0.0599 BFGS: 150 13:48:11 -230.354288 0.0563 BFGS: 151 13:48:12 -230.354923 0.0552 BFGS: 152 13:48:12 -230.355612 0.0511 BFGS: 153 13:48:13 -230.356261 0.0496 BFGS: 154 13:48:14 -230.356961 0.0446 BFGS: 155 13:48:15 -230.357589 0.0445 BFGS: 156 13:48:15 -230.358332 0.0307 BFGS: 157 13:48:16 -230.359464 0.0725 BFGS: 158 13:48:16 -230.360291 0.0554 BFGS: 159 13:48:17 -230.360449 0.0398 BFGS: 160 13:48:17 -230.361295 0.0452 BFGS: 161 13:48:18 -230.361833 0.0498 BFGS: 162 13:48:18 -230.362400 0.0662 BFGS: 163 13:48:19 -230.362894 0.0577 BFGS: 164 13:48:19 -230.363438 0.0771 BFGS: 165 13:48:20 -230.364347 0.0625 BFGS: 166 13:48:20 -230.364500 0.0648 BFGS: 167 13:48:21 -230.365156 0.0765 BFGS: 168 13:48:21 -230.365866 0.0732 BFGS: 169 13:48:22 -230.366793 0.0821 BFGS: 170 13:48:22 -230.367660 0.0770 BFGS: 171 13:48:23 -230.368816 0.0797 BFGS: 172 13:48:24 -230.370039 0.0797 BFGS: 173 13:48:24 -230.371875 0.0807 BFGS: 174 13:48:25 -230.373032 0.0773 BFGS: 175 13:48:25 -230.374789 0.0806 BFGS: 176 13:48:26 -230.376703 0.0785 BFGS: 177 13:48:27 -230.378819 0.0796 BFGS: 178 13:48:27 -230.381491 0.0783 BFGS: 179 13:48:28 -230.383534 0.0848 BFGS: 180 13:48:28 -230.386159 0.0887 BFGS: 181 13:48:29 -230.388956 0.0935 BFGS: 182 13:48:30 -230.391922 0.0973 BFGS: 183 13:48:31 -230.395078 0.1018 BFGS: 184 13:48:32 -230.398349 0.1092 BFGS: 185 13:48:32 -230.401832 0.1212 BFGS: 186 13:48:33 -230.405359 0.1308 BFGS: 187 13:48:33 -230.409167 0.1445 BFGS: 188 13:48:34 -230.412752 0.1550 BFGS: 189 13:48:34 -230.416882 0.1693 BFGS: 190 13:48:35 -230.420917 0.1828 BFGS: 191 13:48:36 -230.425363 0.1988 BFGS: 192 13:48:36 -230.429684 0.2133 BFGS: 193 13:48:37 -230.434435 0.2312 BFGS: 194 13:48:37 -230.439104 0.2471 BFGS: 195 13:48:37 -230.444172 0.2667 BFGS: 196 13:48:38 -230.449242 0.2839 BFGS: 197 13:48:39 -230.454673 0.3056 BFGS: 198 13:48:39 -230.460192 0.3234 BFGS: 199 13:48:40 -230.466029 0.3482 BFGS: 200 13:48:41 -230.472047 0.3651 BFGS: 201 13:48:42 -230.478408 0.3947 BFGS: 202 13:48:42 -230.484995 0.4087 BFGS: 203 13:48:43 -230.491946 0.4422 BFGS: 204 13:48:44 -230.499181 0.4568 BFGS: 205 13:48:45 -230.506922 0.4875 BFGS: 206 13:48:45 -230.514945 0.5049 BFGS: 207 13:48:46 -230.523693 0.5284 BFGS: 208 13:48:46 -230.532671 0.5521 BFGS: 209 13:48:47 -230.542583 0.5716 BFGS: 210 13:48:48 -230.552751 0.6031 BFGS: 211 13:48:49 -230.563834 0.6031 BFGS: 212 13:48:49 -230.575393 0.6235 BFGS: 213 13:48:49 -230.587317 0.5801 BFGS: 214 13:48:50 -230.599774 0.5664 BFGS: 215 13:48:50 -230.611166 0.4809 BFGS: 216 13:48:51 -230.620519 0.4249 BFGS: 217 13:48:52 -230.628406 0.3618 BFGS: 218 13:48:53 -230.633684 0.3526 BFGS: 219 13:48:53 -230.639850 0.3036 BFGS: 220 13:48:54 -230.643820 0.2957 BFGS: 221 13:48:55 -230.648539 0.2699 BFGS: 222 13:48:56 -230.652253 0.2555 BFGS: 223 13:48:56 -230.656223 0.2371 BFGS: 224 13:48:57 -230.659744 0.2245 BFGS: 225 13:48:58 -230.663481 0.2083 BFGS: 226 13:48:59 -230.666843 0.1982 BFGS: 227 13:49:00 -230.670522 0.1839 BFGS: 228 13:49:00 -230.673765 0.1762 BFGS: 229 13:49:01 -230.677385 0.1717 BFGS: 230 13:49:01 -230.680692 0.1717 BFGS: 231 13:49:02 -230.684197 0.1689 BFGS: 232 13:49:03 -230.687507 0.1666 BFGS: 233 13:49:03 -230.690964 0.1622 BFGS: 234 13:49:04 -230.694372 0.1606 BFGS: 235 13:49:05 -230.697780 0.1548 BFGS: 236 13:49:05 -230.701213 0.1535 BFGS: 237 13:49:06 -230.704590 0.1475 BFGS: 238 13:49:07 -230.707986 0.1450 BFGS: 239 13:49:08 -230.711326 0.1396 BFGS: 240 13:49:09 -230.714627 0.1362 BFGS: 241 13:49:09 -230.717901 0.1304 BFGS: 242 13:49:09 -230.721055 0.1295 BFGS: 243 13:49:10 -230.724287 0.1186 BFGS: 244 13:49:10 -230.727192 0.1243 BFGS: 245 13:49:11 -230.730409 0.1056 BFGS: 246 13:49:11 -230.733074 0.1139 BFGS: 247 13:49:12 -230.736050 0.1026 BFGS: 248 13:49:13 -230.738670 0.1015 BFGS: 249 13:49:13 -230.741428 0.1006 BFGS: 250 13:49:14 -230.743994 0.0998 BFGS: 251 13:49:15 -230.746557 0.1031 BFGS: 252 13:49:16 -230.749136 0.1024 BFGS: 253 13:49:17 -230.751519 0.0954 BFGS: 254 13:49:17 -230.754289 0.0967 BFGS: 255 13:49:18 -230.756326 0.0955 BFGS: 256 13:49:19 -230.758739 0.0968 BFGS: 257 13:49:20 -230.761100 0.0973 BFGS: 258 13:49:20 -230.763672 0.0951 BFGS: 259 13:49:21 -230.766185 0.1136 BFGS: 260 13:49:22 -230.769046 0.1054 BFGS: 261 13:49:23 -230.771455 0.1336 BFGS: 262 13:49:23 -230.774622 0.1321 BFGS: 263 13:49:24 -230.777712 0.1753 BFGS: 264 13:49:25 -230.781725 0.1760 BFGS: 265 13:49:26 -230.785547 0.2312 BFGS: 266 13:49:27 -230.791933 0.2328 BFGS: 267 13:49:27 -230.795779 0.2580 BFGS: 268 13:49:28 -230.801499 0.2555 BFGS: 269 13:49:29 -230.806071 0.2432 BFGS: 270 13:49:29 -230.811070 0.2315 BFGS: 271 13:49:30 -230.815459 0.2161 BFGS: 272 13:49:31 -230.819974 0.2044 BFGS: 273 13:49:31 -230.824225 0.1936 BFGS: 274 13:49:32 -230.828566 0.1806 BFGS: 275 13:49:33 -230.832663 0.1740 BFGS: 276 13:49:33 -230.837015 0.1571 BFGS: 277 13:49:33 -230.840884 0.1581 BFGS: 278 13:49:34 -230.845383 0.1330 BFGS: 279 13:49:35 -230.849116 0.1385 BFGS: 280 13:49:35 -230.853376 0.1216 BFGS: 281 13:49:36 -230.857307 0.1187 BFGS: 282 13:49:37 -230.861398 0.1087 BFGS: 283 13:49:37 -230.865427 0.1022 BFGS: 284 13:49:38 -230.869473 0.0942 BFGS: 285 13:49:38 -230.873540 0.0909 BFGS: 286 13:49:39 -230.877569 0.0932 BFGS: 287 13:49:40 -230.881640 0.0929 BFGS: 288 13:49:41 -230.885650 0.0945 BFGS: 289 13:49:41 -230.889686 0.0935 BFGS: 290 13:49:42 -230.893664 0.0941 BFGS: 291 13:49:42 -230.897608 0.0928 BFGS: 292 13:49:43 -230.901550 0.0920 BFGS: 293 13:49:44 -230.905294 0.0906 BFGS: 294 13:49:45 -230.909222 0.1006 BFGS: 295 13:49:45 -230.912643 0.1002 BFGS: 296 13:49:47 -230.916432 0.1186 BFGS: 297 13:49:47 -230.919650 0.1191 BFGS: 298 13:49:48 -230.923155 0.1318 BFGS: 299 13:49:48 -230.926081 0.1354 BFGS: 300 13:49:49 -230.929272 0.1389 BFGS: 301 13:49:50 -230.932206 0.1372 BFGS: 302 13:49:50 -230.935790 0.1333 BFGS: 303 13:49:51 -230.938399 0.1305 BFGS: 304 13:49:52 -230.941457 0.0865 BFGS: 305 13:49:53 -230.943430 0.0908 BFGS: 306 13:49:54 -230.945439 0.0635 BFGS: 307 13:49:54 -230.946985 0.0581 BFGS: 308 13:49:55 -230.948395 0.0632 BFGS: 309 13:49:55 -230.949909 0.0718 BFGS: 310 13:49:56 -230.950608 0.0828 BFGS: 311 13:49:56 -230.952233 0.0985 BFGS: 312 13:49:57 -230.952618 0.0724 BFGS: 313 13:49:58 -230.953948 0.0963 BFGS: 314 13:49:58 -230.955760 0.0948 BFGS: 315 13:49:59 -230.957537 0.0848 BFGS: 316 13:49:59 -230.959615 0.0800 BFGS: 317 13:50:00 -230.962028 0.0683 BFGS: 318 13:50:01 -230.965579 0.0855 BFGS: 319 13:50:02 -230.970299 0.1150 BFGS: 320 13:50:02 -230.974338 0.1231 BFGS: 321 13:50:03 -230.979538 0.1477 BFGS: 322 13:50:04 -230.985790 0.1505 BFGS: 323 13:50:05 -230.991915 0.1557 BFGS: 324 13:50:05 -230.996374 0.1648 BFGS: 325 13:50:06 -231.000031 0.1624 BFGS: 326 13:50:06 -231.003695 0.1593 BFGS: 327 13:50:07 -231.007420 0.1570 BFGS: 328 13:50:07 -231.011430 0.1579 BFGS: 329 13:50:08 -231.015533 0.1604 BFGS: 330 13:50:09 -231.019953 0.1561 BFGS: 331 13:50:09 -231.024215 0.1573 BFGS: 332 13:50:10 -231.028797 0.1468 BFGS: 333 13:50:11 -231.033078 0.1440 BFGS: 334 13:50:12 -231.037567 0.1322 BFGS: 335 13:50:13 -231.041976 0.1229 BFGS: 336 13:50:14 -231.046314 0.1098 BFGS: 337 13:50:14 -231.050471 0.0955 BFGS: 338 13:50:15 -231.054511 0.0915 BFGS: 339 13:50:15 -231.058366 0.0943 BFGS: 340 13:50:16 -231.062078 0.0933 BFGS: 341 13:50:17 -231.065490 0.0907 BFGS: 342 13:50:18 -231.069044 0.0825 BFGS: 343 13:50:19 -231.071707 0.1021 BFGS: 344 13:50:20 -231.074797 0.1006 BFGS: 345 13:50:21 -231.077531 0.1308 BFGS: 346 13:50:22 -231.080589 0.1039 BFGS: 347 13:50:22 -231.084958 0.0953 BFGS: 348 13:50:23 -231.088057 0.1179 BFGS: 349 13:50:24 -231.091840 0.1472 BFGS: 350 13:50:24 -231.096892 0.1974 BFGS: 351 13:50:25 -231.100730 0.2350 BFGS: 352 13:50:26 -231.104159 0.2472 BFGS: 353 13:50:27 -231.107733 0.2560 BFGS: 354 13:50:28 -231.111136 0.2536 BFGS: 355 13:50:28 -231.114749 0.2564 BFGS: 356 13:50:29 -231.118023 0.2442 BFGS: 357 13:50:30 -231.121599 0.2479 BFGS: 358 13:50:30 -231.124681 0.2291 BFGS: 359 13:50:31 -231.127972 0.2285 BFGS: 360 13:50:32 -231.130896 0.2097 BFGS: 361 13:50:33 -231.133805 0.2019 BFGS: 362 13:50:33 -231.136473 0.1830 BFGS: 363 13:50:34 -231.138994 0.1715 BFGS: 364 13:50:35 -231.141321 0.1512 BFGS: 365 13:50:35 -231.143434 0.1393 BFGS: 366 13:50:36 -231.145399 0.1165 BFGS: 367 13:50:37 -231.147114 0.1106 BFGS: 368 13:50:37 -231.148795 0.1012 BFGS: 369 13:50:38 -231.150213 0.1050 BFGS: 370 13:50:39 -231.151752 0.0932 BFGS: 371 13:50:40 -231.153338 0.0867 BFGS: 372 13:50:40 -231.155284 0.0886 BFGS: 373 13:50:41 -231.157449 0.0795 BFGS: 374 13:50:41 -231.159483 0.0580 BFGS: 375 13:50:42 -231.161118 0.0507 BFGS: 376 13:50:44 -231.162738 0.0932 BFGS: 377 13:50:44 -231.163631 0.0596 BFGS: 378 13:50:45 -231.164642 0.0513 BFGS: 379 13:50:45 -231.165428 0.0550 BFGS: 380 13:50:46 -231.166052 0.0512 BFGS: 381 13:50:47 -231.166907 0.0603 BFGS: 382 13:50:48 -231.167953 0.0608 BFGS: 383 13:50:49 -231.169560 0.0811 BFGS: 384 13:50:49 -231.171265 0.0861 BFGS: 385 13:50:50 -231.174113 0.1197 BFGS: 386 13:50:51 -231.176415 0.1060 BFGS: 387 13:50:52 -231.180830 0.1060 BFGS: 388 13:50:53 -231.184342 0.1318 BFGS: 389 13:50:54 -231.189413 0.0576 BFGS: 390 13:50:54 -231.193216 0.0891 BFGS: 391 13:50:55 -231.194519 0.0914 BFGS: 392 13:50:56 -231.195350 0.0846 BFGS: 393 13:50:57 -231.196380 0.0877 BFGS: 394 13:50:57 -231.197437 0.0859 BFGS: 395 13:50:58 -231.198457 0.0875 BFGS: 396 13:50:58 -231.200342 0.0762 BFGS: 397 13:50:59 -231.203133 0.0661 BFGS: 398 13:50:59 -231.206652 0.0699 BFGS: 399 13:51:00 -231.209029 0.0650 BFGS: 400 13:51:01 -231.210857 0.0498 BFGS: 401 13:51:01 -231.212224 0.0553 BFGS: 402 13:51:02 -231.212947 0.0550 BFGS: 403 13:51:03 -231.213886 0.0659 BFGS: 404 13:51:04 -231.214813 0.0477 BFGS: 405 13:51:05 -231.216200 0.0733 BFGS: 406 13:51:06 -231.217942 0.0523 BFGS: 407 13:51:07 -231.220010 0.0549 BFGS: 408 13:51:07 -231.221925 0.0495 BFGS: 409 13:51:08 -231.223462 0.0793 BFGS: 410 13:51:08 -231.225191 0.0655 BFGS: 411 13:51:09 -231.227944 0.0605 BFGS: 412 13:51:10 -231.230105 0.0643 BFGS: 413 13:51:11 -231.232180 0.0585 BFGS: 414 13:51:11 -231.233851 0.0530 BFGS: 415 13:51:12 -231.235111 0.0494 BFGS: 416 13:51:13 -231.236028 0.0439 BFGS: 417 13:51:14 -231.236677 0.0401 BFGS: 418 13:51:14 -231.237117 0.0415 BFGS: 419 13:51:16 -231.237685 0.0484 BFGS: 420 13:51:16 -231.238701 0.0614 BFGS: 421 13:51:17 -231.239772 0.0878 BFGS: 422 13:51:17 -231.240846 0.0757 BFGS: 423 13:51:18 -231.242002 0.0900 BFGS: 424 13:51:19 -231.243475 0.0675 BFGS: 425 13:51:20 -231.246385 0.0734 BFGS: 426 13:51:20 -231.248905 0.0875 BFGS: 427 13:51:21 -231.251382 0.1003 BFGS: 428 13:51:22 -231.254033 0.1040 BFGS: 429 13:51:22 -231.256734 0.1024 BFGS: 430 13:51:23 -231.259409 0.0881 BFGS: 431 13:51:24 -231.261838 0.0691 BFGS: 432 13:51:25 -231.263768 0.0462 BFGS: 433 13:51:26 -231.264447 0.0434 BFGS: 434 13:51:26 -231.264739 0.0351 BFGS: 435 13:51:27 -231.264964 0.0253 BFGS: 436 13:51:28 -231.265063 0.0227 BFGS: 437 13:51:29 -231.265123 0.0199 BFGS: 438 13:51:29 -231.265210 0.0191 BFGS: 439 13:51:30 -231.265336 0.0284 BFGS: 440 13:51:30 -231.265566 0.0332 BFGS: 441 13:51:31 -231.266051 0.0441 BFGS: 442 13:51:32 -231.267070 0.0466 BFGS: 443 13:51:32 -231.268361 0.0471 BFGS: 444 13:51:33 -231.269861 0.0430 BFGS: 445 13:51:33 -231.271214 0.0397 BFGS: 446 13:51:34 -231.272800 0.0384 BFGS: 447 13:51:35 -231.274376 0.0359 BFGS: 448 13:51:35 -231.275800 0.0312 BFGS: 449 13:51:36 -231.276947 0.0233 BFGS: 450 13:51:37 -231.277587 0.0133 BFGS: 451 13:51:38 -231.277704 0.0073 BFGS: 452 13:51:39 -231.277724 0.0073 BFGS: 453 13:51:39 -231.277739 0.0074 BFGS: 454 13:51:40 -231.277747 0.0074 BFGS: 455 13:51:41 -231.277764 0.0074 BFGS: 456 13:51:41 -231.277796 0.0086 BFGS: 457 13:51:42 -231.277870 0.0130 BFGS: 458 13:51:42 -231.278028 0.0194 BFGS: 459 13:51:43 -231.278351 0.0303 BFGS: 460 13:51:44 -231.278814 0.0397 BFGS: 461 13:51:45 -231.279286 0.0436 BFGS: 462 13:51:45 -231.279772 0.0437 BFGS: 463 13:51:46 -231.280251 0.0404 BFGS: 464 13:51:46 -231.280719 0.0337 BFGS: 465 13:51:47 -231.281080 0.0304 BFGS: 466 13:51:48 -231.281362 0.0171 BFGS: 467 13:51:48 -231.281457 0.0077 BFGS: 468 13:51:49 -231.281468 0.0044 BFGS: 469 13:51:50 -231.281474 0.0019 BFGS: 470 13:51:51 -231.281475 0.0018 BFGS: 471 13:51:51 -231.281475 0.0017 BFGS: 472 13:51:52 -231.281476 0.0018 BFGS: 473 13:51:52 -231.281476 0.0018 BFGS: 474 13:51:53 -231.281477 0.0019 BFGS: 475 13:51:54 -231.281479 0.0021 BFGS: 476 13:51:55 -231.281484 0.0030 BFGS: 477 13:51:56 -231.281496 0.0056 BFGS: 478 13:51:57 -231.281524 0.0096 BFGS: 479 13:51:58 -231.281585 0.0150 BFGS: 480 13:51:59 -231.281678 0.0182 BFGS: 481 13:52:00 -231.281776 0.0177 BFGS: 482 13:52:01 -231.281866 0.0130 BFGS: 483 13:52:01 -231.281921 0.0034 BFGS: 484 13:52:02 -231.281926 0.0013 BFGS: 485 13:52:02 -231.281927 0.0016 BFGS: 486 13:52:03 -231.281928 0.0014 BFGS: 487 13:52:04 -231.281928 0.0014 BFGS: 488 13:52:05 -231.281929 0.0014 BFGS: 489 13:52:06 -231.281930 0.0018 BFGS: 490 13:52:07 -231.281933 0.0024 BFGS: 491 13:52:07 -231.281941 0.0032 BFGS: 492 13:52:08 -231.281955 0.0039 BFGS: 493 13:52:09 -231.281974 0.0045 BFGS: 494 13:52:09 -231.281988 0.0031 BFGS: 495 13:52:11 -231.281992 0.0011 BFGS: 496 13:52:11 -231.281992 0.0008 BFGS: 497 13:52:12 -231.281993 0.0009 BFGS: 498 13:52:12 -231.281993 0.0012 BFGS: 499 13:52:13 -231.281994 0.0019 BFGS: 500 13:52:13 -231.281995 0.0032 BFGS: 501 13:52:14 -231.281999 0.0051 BFGS: 502 13:52:15 -231.282007 0.0079 BFGS: 503 13:52:16 -231.282027 0.0125 BFGS: 504 13:52:16 -231.282070 0.0187 BFGS: 505 13:52:17 -231.282120 0.0243 BFGS: 506 13:52:18 -231.282178 0.0321 BFGS: 507 13:52:19 -231.282250 0.0401 BFGS: 508 13:52:19 -231.282341 0.0477 BFGS: 509 13:52:20 -231.282459 0.0545 BFGS: 510 13:52:20 -231.282607 0.0603 BFGS: 511 13:52:21 -231.282790 0.0647 BFGS: 512 13:52:22 -231.283006 0.0677 BFGS: 513 13:52:22 -231.283254 0.0693 BFGS: 514 13:52:23 -231.283529 0.0697 BFGS: 515 13:52:23 -231.283826 0.0688 BFGS: 516 13:52:24 -231.284138 0.0673 BFGS: 517 13:52:25 -231.284466 0.0641 BFGS: 518 13:52:26 -231.284778 0.0667 BFGS: 519 13:52:27 -231.285084 0.0687 BFGS: 520 13:52:27 -231.285496 0.0538 BFGS: 521 13:52:28 -231.285787 0.0586 BFGS: 522 13:52:29 -231.286129 0.0571 BFGS: 523 13:52:29 -231.286453 0.0571 BFGS: 524 13:52:30 -231.286801 0.0586 BFGS: 525 13:52:30 -231.287158 0.0549 BFGS: 526 13:52:31 -231.287521 0.0616 BFGS: 527 13:52:32 -231.287900 0.0510 BFGS: 528 13:52:32 -231.288278 0.0562 BFGS: 529 13:52:33 -231.288690 0.0506 BFGS: 530 13:52:34 -231.289080 0.0533 BFGS: 531 13:52:34 -231.289554 0.0428 BFGS: 532 13:52:35 -231.289942 0.0506 BFGS: 533 13:52:35 -231.290401 0.0453 BFGS: 534 13:52:36 -231.290837 0.0444 BFGS: 535 13:52:36 -231.291287 0.0423 BFGS: 536 13:52:37 -231.291768 0.0361 BFGS: 537 13:52:37 -231.292225 0.0327 BFGS: 538 13:52:38 -231.292718 0.0253 BFGS: 539 13:52:39 -231.293127 0.0289 BFGS: 540 13:52:40 -231.293584 0.0212 BFGS: 541 13:52:41 -231.293928 0.0210 BFGS: 542 13:52:41 -231.294160 0.0201 BFGS: 543 13:52:42 -231.294271 0.0559 BFGS: 544 13:52:43 -231.294388 0.0126 BFGS: 545 13:52:43 -231.294453 0.0153 BFGS: 546 13:52:44 -231.294480 0.0106 BFGS: 547 13:52:44 -231.294515 0.0073 BFGS: 548 13:52:45 -231.294541 0.0069 BFGS: 549 13:52:46 -231.294549 0.0063 BFGS: 550 13:52:47 -231.294556 0.0064 BFGS: 551 13:52:47 -231.294563 0.0065 BFGS: 552 13:52:48 -231.294566 0.0065 BFGS: 553 13:52:48 -231.294572 0.0070 BFGS: 554 13:52:49 -231.294580 0.0097 BFGS: 555 13:52:49 -231.294590 0.0119 BFGS: 556 13:52:50 -231.294607 0.0124 BFGS: 557 13:52:50 -231.294640 0.0137 BFGS: 558 13:52:51 -231.294706 0.0115 BFGS: 559 13:52:51 -231.294834 0.0168 BFGS: 560 13:52:52 -231.295071 0.0264 BFGS: 561 13:52:52 -231.295427 0.0421 BFGS: 562 13:52:53 -231.295785 0.0530 BFGS: 563 13:52:53 -231.296154 0.0594 BFGS: 564 13:52:54 -231.296542 0.0640 BFGS: 565 13:52:54 -231.296911 0.0667 BFGS: 566 13:52:55 -231.297314 0.0671 BFGS: 567 13:52:55 -231.297637 0.0701 BFGS: 568 13:52:56 -231.298031 0.0676 BFGS: 569 13:52:56 -231.298360 0.0685 BFGS: 570 13:52:57 -231.298701 0.0669 BFGS: 571 13:52:57 -231.299027 0.0664 BFGS: 572 13:52:58 -231.299352 0.0646 BFGS: 573 13:52:58 -231.299666 0.0634 BFGS: 574 13:52:59 -231.299977 0.0613 BFGS: 575 13:53:00 -231.300279 0.0597 BFGS: 576 13:53:00 -231.300576 0.0576 BFGS: 577 13:53:01 -231.300865 0.0554 BFGS: 578 13:53:02 -231.301150 0.0535 BFGS: 579 13:53:03 -231.301422 0.0508 BFGS: 580 13:53:03 -231.301696 0.0490 BFGS: 581 13:53:04 -231.301946 0.0464 BFGS: 582 13:53:05 -231.302208 0.0435 BFGS: 583 13:53:05 -231.302441 0.0419 BFGS: 584 13:53:05 -231.302682 0.0377 BFGS: 585 13:53:06 -231.302900 0.0365 BFGS: 586 13:53:07 -231.303119 0.0322 BFGS: 587 13:53:07 -231.303319 0.0303 BFGS: 588 13:53:08 -231.303515 0.0267 BFGS: 589 13:53:08 -231.303695 0.0240 BFGS: 590 13:53:08 -231.303865 0.0207 BFGS: 591 13:53:09 -231.304021 0.0174 BFGS: 592 13:53:09 -231.304164 0.0145 BFGS: 593 13:53:10 -231.304290 0.0113 BFGS: 594 13:53:11 -231.304402 0.0099 BFGS: 595 13:53:12 -231.304491 0.0085 BFGS: 596 13:53:12 -231.304564 0.0062 BFGS: 597 13:53:12 -231.304611 0.0105 BFGS: 598 13:53:13 -231.304631 0.0066 BFGS: 599 13:53:13 -231.304644 0.0081 BFGS: 600 13:53:14 -231.304662 0.0070 BFGS: 601 13:53:14 -231.304667 0.0037 BFGS: 602 13:53:15 -231.304669 0.0036 BFGS: 603 13:53:15 -231.304670 0.0034 BFGS: 604 13:53:16 -231.304672 0.0020 BFGS: 605 13:53:16 -231.304673 0.0016 BFGS: 606 13:53:17 -231.304673 0.0007 BFGS: 607 13:53:17 -231.304673 0.0005 BFGS: 608 13:53:18 -231.304673 0.0002 BFGS: 609 13:53:18 -231.304673 0.0002 BFGS: 610 13:53:19 -231.304673 0.0001 BFGS: 611 13:53:19 -231.304673 0.0001 BFGS: 612 13:53:20 -231.304673 0.0000 BFGS: 613 13:53:20 -231.304673 0.0000 BFGS: 614 13:53:21 -231.304673 0.0000 BFGS: 615 13:53:22 -231.304673 0.0000 BFGS: 616 13:53:22 -231.304673 0.0001 BFGS: 617 13:53:22 -231.304673 0.0000 BFGS: 618 13:53:23 -231.304673 0.0000 BFGS: 619 13:53:23 -231.304673 0.0000 BFGS: 620 13:53:24 -231.304673 0.0000 BFGS: 621 13:53:24 -231.304673 0.0000 BFGS: 622 13:53:25 -231.304673 0.0000 BFGS: 623 13:53:25 -231.304673 0.0000 BFGS: 624 13:53:26 -231.304673 0.0000 BFGS: 625 13:53:26 -231.304673 0.0000 BFGS: 626 13:53:27 -231.304673 0.0000 BFGS: 627 13:53:27 -231.304673 0.0000 BFGS: 628 13:53:28 -231.304673 0.0000 BFGS: 629 13:53:29 -231.304673 0.0000 BFGS: 630 13:53:30 -231.304673 0.0000 BFGS: 631 13:53:30 -231.304673 0.0000 BFGS: 632 13:53:31 -231.304673 0.0000 BFGS: 633 13:53:32 -231.304673 0.0000 BFGS: 634 13:53:32 -231.304673 0.0000 BFGS: 635 13:53:33 -231.304673 0.0000 BFGS: 636 13:53:34 -231.304673 0.0000 BFGS: 637 13:53:34 -231.304673 0.0000 BFGS: 638 13:53:35 -231.304673 0.0000 BFGS: 639 13:53:35 -231.304673 0.0000 BFGS: 640 13:53:36 -231.304673 0.0000 BFGS: 641 13:53:36 -231.304673 0.0000 Minimization converged after 641 steps. Maximum force component: 8.883405682958468e-09 eV/Angstrom Maximum stress component: 1.5035420004421802e-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 = [[6.99277711e-01 5.61710177e-01 3.52849728e-01] [3.00722289e-01 6.17101767e-02 1.47150272e-01] [3.00722289e-01 4.38289823e-01 6.47150272e-01] [6.99277711e-01 9.38289823e-01 8.52849728e-01] [8.35046046e-01 8.23142757e-01 5.84120858e-01] [1.64953954e-01 3.23142757e-01 9.15879142e-01] [1.64953954e-01 1.76857243e-01 4.15879142e-01] [8.35046046e-01 6.76857243e-01 8.41208584e-02] [2.00738368e-01 8.40873283e-01 7.34394880e-01] [7.99261632e-01 3.40873283e-01 7.65605120e-01] [7.99261632e-01 1.59126717e-01 2.65605120e-01] [2.00738368e-01 6.59126717e-01 2.34394880e-01] [5.95536494e-01 5.15362621e-01 3.65455863e-01] [4.04463506e-01 1.53626210e-02 1.34544137e-01] [4.04463506e-01 4.84637379e-01 6.34544137e-01] [5.95536494e-01 9.84637379e-01 8.65455863e-01] [8.70897216e-01 5.00464703e-01 4.97558546e-01] [1.29102784e-01 4.64703344e-04 2.44145362e-03] [1.29102784e-01 4.99535297e-01 5.02441454e-01] [8.70897216e-01 9.99535297e-01 9.97558546e-01] [6.19610993e-01 5.10241459e-01 1.92059435e-01] [3.80389007e-01 1.02414592e-02 3.07940565e-01] [3.80389007e-01 4.89758541e-01 8.07940565e-01] [6.19610993e-01 9.89758541e-01 6.92059435e-01] [7.56139004e-01 7.73705983e-01 6.23525053e-01] [2.43860996e-01 2.73705983e-01 8.76474947e-01] [2.43860996e-01 2.26294017e-01 3.76474947e-01] [7.56139004e-01 7.26294017e-01 1.23525053e-01] [8.24963422e-01 9.67529463e-01 5.77304833e-01] [1.75036578e-01 4.67529463e-01 9.22695167e-01] [1.75036578e-01 3.24705371e-02 4.22695167e-01] [8.24963422e-01 5.32470537e-01 7.73048332e-02] [1.97702359e-01 9.85563251e-01 7.38117019e-01] [8.02297641e-01 4.85563251e-01 7.61882981e-01] [8.02297641e-01 1.44367486e-02 2.61882981e-01] [1.97702359e-01 5.14436749e-01 2.38117019e-01] [1.19955261e-01 8.06508091e-01 5.68021533e-01] [8.80044739e-01 3.06508091e-01 9.31978467e-01] [8.80044739e-01 1.93491909e-01 4.31978467e-01] [1.19955261e-01 6.93491909e-01 6.80215332e-02] [3.82531529e-01 7.97972426e-01 8.71278530e-01] [6.17468471e-01 2.97972426e-01 6.28721470e-01] [6.17468471e-01 2.02027574e-01 1.28721470e-01] [3.82531529e-01 7.02027574e-01 3.71278530e-01] [7.16542222e-01 7.54791253e-01 3.63883451e-01] [2.83457778e-01 2.54791253e-01 1.36116549e-01] [2.83457778e-01 2.45208747e-01 6.36116549e-01] [7.16542222e-01 7.45208747e-01 8.63883451e-01] [7.55711559e-02 7.60891470e-01 7.60020617e-01] [9.24428844e-01 2.60891470e-01 7.39979383e-01] [9.24428844e-01 2.39108530e-01 2.39979383e-01] [7.55711559e-02 7.39108530e-01 2.60020617e-01]] cellpar = Cell([[9.07132186517264, -3.4323741892910414e-18, 0.9607456942265357], [-9.362484637032558e-18, 7.564562677702802, -1.3154775946783608e-16], [-7.714117537128638, -6.609044885644122e-17, 5.013241712501372]]) forces = [[ 3.55026770e-09 8.10770853e-09 5.72977065e-09] [-3.55026770e-09 8.10770853e-09 -5.72977065e-09] [-3.55026770e-09 -8.10770853e-09 -5.72977065e-09] [ 3.55026770e-09 -8.10770853e-09 5.72977065e-09] [ 8.88340568e-09 -3.01975552e-09 -4.55448379e-09] [-8.88340568e-09 -3.01975552e-09 4.55448379e-09] [-8.88340568e-09 3.01975552e-09 4.55448379e-09] [ 8.88340568e-09 3.01975552e-09 -4.55448379e-09] [-9.04609495e-10 -5.30416867e-09 3.63545867e-10] [ 9.04609495e-10 -5.30416867e-09 -3.63545867e-10] [ 9.04609495e-10 5.30416867e-09 -3.63545867e-10] [-9.04609495e-10 5.30416867e-09 3.63545867e-10] [-3.52949954e-09 -1.71789316e-09 -2.11789606e-11] [ 3.52949954e-09 -1.71789316e-09 2.11789606e-11] [ 3.52949954e-09 1.71789316e-09 2.11789606e-11] [-3.52949954e-09 1.71789316e-09 -2.11789606e-11] [-2.67700189e-09 6.39078089e-10 3.42562251e-10] [ 2.67700189e-09 6.39078089e-10 -3.42562251e-10] [ 2.67700189e-09 -6.39078089e-10 -3.42562251e-10] [-2.67700189e-09 -6.39078089e-10 3.42562251e-10] [ 7.05110830e-10 -1.08897036e-09 -5.44332466e-09] [-7.05110830e-10 -1.08897036e-09 5.44332466e-09] [-7.05110830e-10 1.08897036e-09 5.44332466e-09] [ 7.05110830e-10 1.08897036e-09 -5.44332466e-09] [-1.58464441e-09 -2.02690313e-09 9.64256821e-10] [ 1.58464441e-09 -2.02690313e-09 -9.64256821e-10] [ 1.58464441e-09 2.02690313e-09 -9.64256821e-10] [-1.58464441e-09 2.02690313e-09 9.64256821e-10] [-5.63221849e-10 1.69238113e-09 -3.63572532e-10] [ 5.63221849e-10 1.69238113e-09 3.63572532e-10] [ 5.63221849e-10 -1.69238113e-09 3.63572532e-10] [-5.63221849e-10 -1.69238113e-09 -3.63572532e-10] [-1.57085090e-09 4.98091060e-10 1.68189429e-09] [ 1.57085090e-09 4.98091060e-10 -1.68189429e-09] [ 1.57085090e-09 -4.98091060e-10 -1.68189429e-09] [-1.57085090e-09 -4.98091060e-10 1.68189429e-09] [-5.63186798e-10 -3.50478076e-11 -9.45401170e-10] [ 5.63186798e-10 -3.50478076e-11 9.45401170e-10] [ 5.63186798e-10 3.50478076e-11 9.45401170e-10] [-5.63186798e-10 3.50478076e-11 -9.45401170e-10] [-3.33661524e-09 1.32984662e-09 -8.78457238e-10] [ 3.33661524e-09 1.32984662e-09 8.78457238e-10] [ 3.33661524e-09 -1.32984662e-09 8.78457238e-10] [-3.33661524e-09 -1.32984662e-09 -8.78457238e-10] [-1.23828642e-09 -4.38333587e-09 8.32939565e-09] [ 1.23828642e-09 -4.38333587e-09 -8.32939565e-09] [ 1.23828642e-09 4.38333587e-09 -8.32939565e-09] [-1.23828642e-09 4.38333587e-09 8.32939565e-09] [ 3.41602890e-09 5.13856910e-09 -5.54703905e-09] [-3.41602890e-09 5.13856910e-09 5.54703905e-09] [-3.41602890e-09 -5.13856910e-09 5.54703905e-09] [ 3.41602890e-09 -5.13856910e-09 -5.54703905e-09]] stress = [ 1.50354200e-10 2.60994290e-12 9.14505670e-11 -1.32933461e-29 -2.92364277e-12 1.84783040e-28] energy per atom = -4.406715157615119 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0