element(s): ['C', 'H', 'O'] AFLOW prototype label: AB3C3_mP28_14_e_3e_3e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1854', '0.79756624', '2.7941721', '119.4183', '0.0061710198', '0.067426981', '0.95103208', '0.78821568', '0.02597956', '0.78430239', '0.49668533', '0.72237993', '0.8415634', '0.25118796', '0.51283375', '0.85678433', '0.8027077', '0.94075202', '0.86214651', '0.19422499', '0.26657962', '0.96050157', '0.28742869', '0.6442878', '0.80720545'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'O', 'O', 'O'] representative atom coordinates = [[0.10410686 0.06742698 0.05513894] [0.2196109 0.02597956 0.00391329] [0.81355853 0.72237993 0.65512193] [0.5376193 0.51283375 0.39440363] [0.07841468 0.94075202 0.94056119] [0.27322185 0.26657962 0.23372342] [0.67301779 0.6442878 0.48022324]] spacegroup = 14 cell = [[12.7676, 0, 0], [0, 4.1357, 0], [-11.98317429543, 0, 5.1257242771479]] ========================================= Step Time Energy fmax BFGS: 0 21:12:31 -108.865891 44.8703 BFGS: 1 21:12:31 -119.883518 14.2428 BFGS: 2 21:12:31 -120.012586 18.0141 BFGS: 3 21:12:32 -121.427780 5.8713 BFGS: 4 21:12:32 -122.738749 1.9943 BFGS: 5 21:12:33 -123.655941 3.1171 BFGS: 6 21:12:33 -124.653665 4.9352 BFGS: 7 21:12:34 -124.981368 6.7519 BFGS: 8 21:12:35 -125.240413 5.8760 BFGS: 9 21:12:35 -125.517976 4.9678 BFGS: 10 21:12:36 -125.909124 3.6303 BFGS: 11 21:12:36 -126.240805 2.0068 BFGS: 12 21:12:37 -126.524486 2.0319 BFGS: 13 21:12:37 -126.736486 1.5280 BFGS: 14 21:12:38 -126.809330 0.7699 BFGS: 15 21:12:38 -126.879379 0.7885 BFGS: 16 21:12:38 -126.912477 0.9852 BFGS: 17 21:12:39 -126.941783 0.7756 BFGS: 18 21:12:39 -126.957651 0.3593 BFGS: 19 21:12:40 -126.968795 0.3728 BFGS: 20 21:12:40 -126.981069 0.5418 BFGS: 21 21:12:41 -126.994629 0.6254 BFGS: 22 21:12:42 -127.020973 0.5312 BFGS: 23 21:12:43 -127.033410 0.2429 BFGS: 24 21:12:44 -127.044727 0.3287 BFGS: 25 21:12:45 -127.054142 0.3355 BFGS: 26 21:12:45 -127.060823 0.2366 BFGS: 27 21:12:46 -127.067125 0.1845 BFGS: 28 21:12:47 -127.075073 0.1792 BFGS: 29 21:12:47 -127.080088 0.2414 BFGS: 30 21:12:48 -127.087078 0.2515 BFGS: 31 21:12:48 -127.096345 0.1592 BFGS: 32 21:12:49 -127.103376 0.1993 BFGS: 33 21:12:50 -127.122912 0.3640 BFGS: 34 21:12:50 -127.132204 0.4415 BFGS: 35 21:12:51 -127.142653 0.4865 BFGS: 36 21:12:51 -127.153926 0.4909 BFGS: 37 21:12:52 -127.165174 0.4707 BFGS: 38 21:12:52 -127.176431 0.4336 BFGS: 39 21:12:53 -127.198397 0.3994 BFGS: 40 21:12:54 -127.208881 0.3655 BFGS: 41 21:12:56 -127.219613 0.3412 BFGS: 42 21:12:57 -127.230206 0.3302 BFGS: 43 21:12:57 -127.240651 0.3169 BFGS: 44 21:12:58 -127.241329 0.3021 BFGS: 45 21:12:59 -127.251787 0.2864 BFGS: 46 21:12:59 -127.261894 0.2684 BFGS: 47 21:13:00 -127.286199 0.2516 BFGS: 48 21:13:01 -127.298047 0.2349 BFGS: 49 21:13:02 -127.318046 0.2242 BFGS: 50 21:13:02 -127.329997 0.2082 BFGS: 51 21:13:03 -127.339546 0.2040 BFGS: 52 21:13:04 -127.383011 0.2237 BFGS: 53 21:13:05 -127.395808 0.2169 BFGS: 54 21:13:05 -127.406869 0.2100 BFGS: 55 21:13:06 -127.426086 0.2099 BFGS: 56 21:13:07 -127.438612 0.2159 BFGS: 57 21:13:08 -127.448476 0.2267 BFGS: 58 21:13:08 -127.457978 0.2324 BFGS: 59 21:13:09 -127.467061 0.2344 BFGS: 60 21:13:10 -127.483183 0.2302 BFGS: 61 21:13:11 -127.496277 0.2206 BFGS: 62 21:13:12 -127.503556 0.2073 BFGS: 63 21:13:13 -127.510343 0.1912 BFGS: 64 21:13:13 -127.516576 0.1721 BFGS: 65 21:13:14 -127.522240 0.1496 BFGS: 66 21:13:15 -127.527372 0.1255 BFGS: 67 21:13:15 -127.532037 0.1124 BFGS: 68 21:13:16 -127.543109 0.0981 BFGS: 69 21:13:16 -127.548982 0.0975 BFGS: 70 21:13:17 -127.559179 0.1032 BFGS: 71 21:13:18 -127.564095 0.1096 BFGS: 72 21:13:19 -127.568277 0.1161 BFGS: 73 21:13:19 -127.572835 0.1225 BFGS: 74 21:13:21 -127.577874 0.1284 BFGS: 75 21:13:22 -127.586585 0.1403 BFGS: 76 21:13:23 -127.597173 0.1597 BFGS: 77 21:13:24 -127.611493 0.1733 BFGS: 78 21:13:25 -127.623473 0.1865 BFGS: 79 21:13:25 -127.630974 0.1998 BFGS: 80 21:13:26 -127.639155 0.2069 BFGS: 81 21:13:27 -127.647982 0.2122 BFGS: 82 21:13:27 -127.665441 0.2163 BFGS: 83 21:13:28 -127.676047 0.2182 BFGS: 84 21:13:29 -127.686864 0.2215 BFGS: 85 21:13:30 -127.707007 0.2460 BFGS: 86 21:13:31 -127.722133 0.2791 BFGS: 87 21:13:32 -127.745456 0.3168 BFGS: 88 21:13:33 -127.769541 0.3490 BFGS: 89 21:13:33 -127.796214 0.3933 BFGS: 90 21:13:34 -127.800710 0.4349 BFGS: 91 21:13:35 -127.869928 0.6209 BFGS: 92 21:13:36 -127.921416 0.7288 BFGS: 93 21:13:36 -127.964699 0.8510 BFGS: 94 21:13:38 -127.988786 0.6661 BFGS: 95 21:13:39 -128.007418 0.4848 BFGS: 96 21:13:39 -128.030258 0.5014 BFGS: 97 21:13:40 -128.045633 0.2183 BFGS: 98 21:13:41 -128.056022 0.2182 BFGS: 99 21:13:42 -128.064857 0.2237 BFGS: 100 21:13:42 -128.084571 0.3868 BFGS: 101 21:13:43 -128.097702 0.4720 BFGS: 102 21:13:43 -128.110025 0.5964 BFGS: 103 21:13:44 -128.121852 0.6343 BFGS: 104 21:13:44 -128.130066 0.6237 BFGS: 105 21:13:46 -128.140070 0.5675 BFGS: 106 21:13:46 -128.148612 0.4793 BFGS: 107 21:13:47 -128.144046 0.3760 BFGS: 108 21:13:48 -128.144004 0.2407 BFGS: 109 21:13:48 -128.153751 0.1565 BFGS: 110 21:13:49 -128.158703 0.1528 BFGS: 111 21:13:50 -128.162165 0.1720 BFGS: 112 21:13:51 -128.177477 0.4885 BFGS: 113 21:13:52 -128.193870 0.4452 BFGS: 114 21:13:53 -128.203801 0.4943 BFGS: 115 21:13:54 -128.216633 0.4954 BFGS: 116 21:13:56 -128.231513 0.4422 BFGS: 117 21:13:57 -128.248337 0.3264 BFGS: 118 21:13:57 -128.261492 0.2441 BFGS: 119 21:13:58 -128.266449 0.2792 BFGS: 120 21:13:58 -128.274608 0.2940 BFGS: 121 21:13:59 -128.274463 0.2953 BFGS: 122 21:14:00 -128.278552 0.2957 BFGS: 123 21:14:00 -128.288719 0.2887 BFGS: 124 21:14:01 -128.291393 0.3053 BFGS: 125 21:14:02 -128.302422 0.3200 BFGS: 126 21:14:02 -128.313502 0.3342 BFGS: 127 21:14:02 -128.325013 0.3379 BFGS: 128 21:14:03 -128.336377 0.3406 BFGS: 129 21:14:04 -128.350949 0.3346 BFGS: 130 21:14:05 -128.365615 0.3311 BFGS: 131 21:14:06 -128.368494 0.3224 BFGS: 132 21:14:06 -128.379334 0.3111 BFGS: 133 21:14:07 -128.390033 0.2948 BFGS: 134 21:14:08 -128.408944 0.2817 BFGS: 135 21:14:09 -128.419581 0.2535 BFGS: 136 21:14:11 -128.438793 0.2514 BFGS: 137 21:14:11 -128.451863 0.2222 BFGS: 138 21:14:12 -128.459596 0.2140 BFGS: 139 21:14:12 -128.469712 0.1871 BFGS: 140 21:14:13 -128.476322 0.1803 BFGS: 141 21:14:14 -128.482701 0.1521 BFGS: 142 21:14:14 -128.488387 0.1633 BFGS: 143 21:14:15 -128.493831 0.1409 BFGS: 144 21:14:16 -128.491535 0.1476 BFGS: 145 21:14:17 -128.494033 0.1220 BFGS: 146 21:14:17 -128.504532 0.1318 BFGS: 147 21:14:19 -128.502590 0.1149 BFGS: 148 21:14:20 -128.509202 0.1118 BFGS: 149 21:14:21 -128.522255 0.1358 BFGS: 150 21:14:22 -128.525954 0.1478 BFGS: 151 21:14:22 -128.531605 0.1729 BFGS: 152 21:14:23 -128.535854 0.2057 BFGS: 153 21:14:24 -128.537354 0.2125 BFGS: 154 21:14:25 -128.541353 0.2230 BFGS: 155 21:14:26 -128.545216 0.2102 BFGS: 156 21:14:26 -128.549625 0.2157 BFGS: 157 21:14:27 -128.557113 0.1316 BFGS: 158 21:14:28 -128.563462 0.3095 BFGS: 159 21:14:28 -128.554565 0.1054 BFGS: 160 21:14:30 -128.557766 0.0984 BFGS: 161 21:14:31 -128.562192 0.0978 BFGS: 162 21:14:32 -128.564119 0.0984 BFGS: 163 21:14:33 -128.566377 0.0487 BFGS: 164 21:14:34 -128.574533 0.0956 BFGS: 165 21:14:35 -128.575781 0.0473 BFGS: 166 21:14:36 -128.576450 0.0622 BFGS: 167 21:14:36 -128.574958 0.0597 BFGS: 168 21:14:37 -128.575721 0.0549 BFGS: 169 21:14:38 -128.576278 0.0552 BFGS: 170 21:14:40 -128.576858 0.0559 BFGS: 171 21:14:40 -128.577665 0.0570 BFGS: 172 21:14:41 -128.579758 0.0755 BFGS: 173 21:14:41 -128.581232 0.0698 BFGS: 174 21:14:42 -128.595542 0.0705 BFGS: 175 21:14:44 -128.596893 0.0646 BFGS: 176 21:14:45 -128.598339 0.0574 BFGS: 177 21:14:46 -128.599164 0.0739 BFGS: 178 21:14:47 -128.600069 0.0802 BFGS: 179 21:14:48 -128.600538 0.0894 BFGS: 180 21:14:49 -128.599840 0.0889 BFGS: 181 21:14:50 -128.600849 0.0644 BFGS: 182 21:14:51 -128.601973 0.0506 BFGS: 183 21:14:52 -128.603119 0.1120 BFGS: 184 21:14:53 -128.605140 0.1792 BFGS: 185 21:14:54 -128.606831 0.2397 BFGS: 186 21:14:55 -128.605242 0.2538 BFGS: 187 21:14:56 -128.606995 0.2629 BFGS: 188 21:14:58 -128.608987 0.2437 BFGS: 189 21:14:59 -128.611332 0.2313 BFGS: 190 21:15:00 -128.615444 0.2231 BFGS: 191 21:15:01 -128.618087 0.2178 BFGS: 192 21:15:01 -128.620698 0.2055 BFGS: 193 21:15:02 -128.623249 0.2048 BFGS: 194 21:15:03 -128.629666 0.2087 BFGS: 195 21:15:03 -128.639153 0.2051 BFGS: 196 21:15:04 -128.641034 0.2053 BFGS: 197 21:15:04 -128.643120 0.2053 BFGS: 198 21:15:05 -128.645328 0.2061 BFGS: 199 21:15:06 -128.647589 0.2081 BFGS: 200 21:15:07 -128.659045 0.2105 BFGS: 201 21:15:08 -128.660970 0.2125 BFGS: 202 21:15:09 -128.663220 0.2156 BFGS: 203 21:15:10 -128.665366 0.2201 BFGS: 204 21:15:10 -128.667492 0.2234 BFGS: 205 21:15:11 -128.669711 0.2287 BFGS: 206 21:15:11 -128.674863 0.2302 BFGS: 207 21:15:13 -128.677138 0.2385 BFGS: 208 21:15:13 -128.679351 0.2433 BFGS: 209 21:15:14 -128.683627 0.2496 BFGS: 210 21:15:15 -128.685692 0.2538 BFGS: 211 21:15:16 -128.691571 0.2603 BFGS: 212 21:15:17 -128.693616 0.2653 BFGS: 213 21:15:18 -128.702746 0.2712 BFGS: 214 21:15:19 -128.699865 0.2767 BFGS: 215 21:15:19 -128.700643 0.2848 BFGS: 216 21:15:20 -128.702919 0.2892 BFGS: 217 21:15:21 -128.705272 0.2953 BFGS: 218 21:15:22 -128.707692 0.3005 BFGS: 219 21:15:22 -128.710023 0.3059 BFGS: 220 21:15:24 -128.714127 0.3087 BFGS: 221 21:15:25 -128.712992 0.3140 BFGS: 222 21:15:27 -128.715565 0.3182 BFGS: 223 21:15:28 -128.718200 0.3229 BFGS: 224 21:15:28 -128.720913 0.3276 BFGS: 225 21:15:29 -128.723699 0.3319 BFGS: 226 21:15:31 -128.723942 0.3360 BFGS: 227 21:15:32 -128.726872 0.3395 BFGS: 228 21:15:34 -128.729876 0.3435 BFGS: 229 21:15:35 -128.732958 0.3471 BFGS: 230 21:15:36 -128.742931 0.3502 BFGS: 231 21:15:37 -128.747185 0.3525 BFGS: 232 21:15:38 -128.750093 0.3542 BFGS: 233 21:15:39 -128.753132 0.3565 BFGS: 234 21:15:40 -128.756263 0.3575 BFGS: 235 21:15:41 -128.752253 0.3591 BFGS: 236 21:15:42 -128.755558 0.3604 BFGS: 237 21:15:42 -128.758936 0.3619 BFGS: 238 21:15:43 -128.753267 0.3577 BFGS: 239 21:15:43 -128.757650 0.3594 BFGS: 240 21:15:45 -128.758150 0.3613 BFGS: 241 21:15:45 -128.761619 0.3599 BFGS: 242 21:15:46 -128.765120 0.3583 BFGS: 243 21:15:47 -128.773774 0.3565 BFGS: 244 21:15:48 -128.777198 0.3554 BFGS: 245 21:15:48 -128.781944 0.3511 BFGS: 246 21:15:49 -128.785424 0.3449 BFGS: 247 21:15:50 -128.793369 0.3419 BFGS: 248 21:15:50 -128.796944 0.3307 BFGS: 249 21:15:52 -128.800604 0.3283 BFGS: 250 21:15:52 -128.804305 0.3192 BFGS: 251 21:15:53 -128.808104 0.3146 BFGS: 252 21:15:54 -128.811629 0.3042 BFGS: 253 21:15:54 -128.815573 0.2976 BFGS: 254 21:15:55 -128.819564 0.2855 BFGS: 255 21:15:56 -128.823626 0.2769 BFGS: 256 21:15:57 -128.827706 0.2627 BFGS: 257 21:15:57 -128.832370 0.2519 BFGS: 258 21:15:58 -128.836292 0.2342 BFGS: 259 21:15:59 -128.831885 0.2224 BFGS: 260 21:15:59 -128.835556 0.2050 BFGS: 261 21:16:00 -128.838638 0.1837 BFGS: 262 21:16:01 -128.841928 0.1688 BFGS: 263 21:16:01 -128.842626 0.1325 BFGS: 264 21:16:03 -128.842642 0.1192 BFGS: 265 21:16:04 -128.852700 0.0557 BFGS: 266 21:16:06 -128.853531 0.0659 BFGS: 267 21:16:08 -128.856930 0.0653 BFGS: 268 21:16:09 -128.857905 0.0662 BFGS: 269 21:16:09 -128.858623 0.0643 BFGS: 270 21:16:10 -128.859270 0.0584 BFGS: 271 21:16:11 -128.859831 0.0490 BFGS: 272 21:16:12 -128.860298 0.0410 BFGS: 273 21:16:12 -128.861029 0.0456 BFGS: 274 21:16:13 -128.861549 0.0449 BFGS: 275 21:16:15 -128.861987 0.0384 BFGS: 276 21:16:16 -128.865065 0.0473 BFGS: 277 21:16:17 -128.865899 0.0638 BFGS: 278 21:16:18 -128.873175 0.0815 BFGS: 279 21:16:19 -128.874368 0.1022 BFGS: 280 21:16:20 -128.876168 0.1221 BFGS: 281 21:16:21 -128.878672 0.1452 BFGS: 282 21:16:22 -128.887866 0.1460 BFGS: 283 21:16:23 -128.886275 0.1280 BFGS: 284 21:16:24 -128.887965 0.0996 BFGS: 285 21:16:25 -128.889788 0.0773 BFGS: 286 21:16:26 -128.891690 0.0664 BFGS: 287 21:16:27 -128.893480 0.0598 BFGS: 288 21:16:28 -128.894348 0.0591 BFGS: 289 21:16:28 -128.895607 0.0557 BFGS: 290 21:16:30 -128.896432 0.0507 BFGS: 291 21:16:30 -128.897067 0.0406 BFGS: 292 21:16:31 -128.897533 0.0329 BFGS: 293 21:16:32 -128.889667 0.0339 BFGS: 294 21:16:33 -128.885261 0.0395 BFGS: 295 21:16:35 -128.885712 0.0406 BFGS: 296 21:16:36 -128.886634 0.0494 BFGS: 297 21:16:37 -128.887352 0.0742 BFGS: 298 21:16:38 -128.884619 0.0872 BFGS: 299 21:16:38 -128.890521 0.1142 BFGS: 300 21:16:39 -128.892481 0.1202 BFGS: 301 21:16:41 -128.895764 0.1097 BFGS: 302 21:16:41 -128.899866 0.1161 BFGS: 303 21:16:42 -128.895425 0.1209 BFGS: 304 21:16:43 -128.901906 0.1397 BFGS: 305 21:16:44 -128.903150 0.1437 BFGS: 306 21:16:45 -128.904329 0.1600 BFGS: 307 21:16:46 -128.908324 0.1525 BFGS: 308 21:16:47 -128.921992 0.1478 BFGS: 309 21:16:47 -128.930913 0.1549 BFGS: 310 21:16:49 -128.934368 0.1513 BFGS: 311 21:16:50 -128.938025 0.1545 BFGS: 312 21:16:51 -128.934662 0.1749 BFGS: 313 21:16:52 -128.942009 0.1928 BFGS: 314 21:16:52 -128.944879 0.1818 BFGS: 315 21:16:53 -128.947529 0.1982 BFGS: 316 21:16:54 -128.957189 0.1719 BFGS: 317 21:16:55 -128.959269 0.1803 BFGS: 318 21:16:56 -128.968869 0.1560 BFGS: 319 21:16:57 -128.970921 0.1684 BFGS: 320 21:16:58 -128.976492 0.1469 BFGS: 321 21:16:59 -128.978068 0.1559 BFGS: 322 21:17:00 -128.977870 0.1191 BFGS: 323 21:17:02 -128.984838 0.1296 BFGS: 324 21:17:02 -128.986081 0.1126 BFGS: 325 21:17:04 -128.987409 0.0875 BFGS: 326 21:17:04 -128.988623 0.1145 BFGS: 327 21:17:05 -128.989936 0.0713 BFGS: 328 21:17:07 -128.991032 0.1183 BFGS: 329 21:17:07 -128.995322 0.0812 BFGS: 330 21:17:08 -128.996251 0.0930 BFGS: 331 21:17:09 -128.997420 0.1040 BFGS: 332 21:17:10 -128.998782 0.0930 BFGS: 333 21:17:11 -128.997366 0.0948 BFGS: 334 21:17:12 -128.996865 0.0821 BFGS: 335 21:17:13 -129.003150 0.0902 BFGS: 336 21:17:14 -129.003718 0.0919 BFGS: 337 21:17:15 -128.996645 0.0650 BFGS: 338 21:17:16 -128.997137 0.0895 BFGS: 339 21:17:17 -128.997654 0.0810 BFGS: 340 21:17:18 -128.998249 0.0928 BFGS: 341 21:17:19 -129.005461 0.0673 BFGS: 342 21:17:20 -129.004898 0.0658 BFGS: 343 21:17:21 -129.008167 0.0678 BFGS: 344 21:17:21 -129.008613 0.0435 BFGS: 345 21:17:22 -129.008653 0.0475 BFGS: 346 21:17:23 -129.009014 0.0474 BFGS: 347 21:17:25 -129.009554 0.0465 BFGS: 348 21:17:26 -129.017720 0.0403 BFGS: 349 21:17:27 -129.015438 0.0405 BFGS: 350 21:17:28 -129.017841 0.0298 BFGS: 351 21:17:29 -129.017015 0.0315 BFGS: 352 21:17:29 -129.017518 0.0315 BFGS: 353 21:17:30 -129.018054 0.0350 BFGS: 354 21:17:30 -129.018655 0.0642 BFGS: 355 21:17:32 -129.019227 0.0595 BFGS: 356 21:17:32 -129.021200 0.0645 BFGS: 357 21:17:33 -129.021579 0.0522 BFGS: 358 21:17:34 -129.021847 0.0438 BFGS: 359 21:17:35 -129.020200 0.0311 BFGS: 360 21:17:36 -129.020333 0.0306 BFGS: 361 21:17:36 -129.012914 0.0283 BFGS: 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23:07:43 -129.035044 0.0225 BFGS: 9869 23:07:43 -129.035011 0.0231 BFGS: 9870 23:07:44 -129.035053 0.0226 BFGS: 9871 23:07:44 -129.034918 0.0228 BFGS: 9872 23:07:44 -129.035044 0.0225 BFGS: 9873 23:07:45 -129.035011 0.0231 BFGS: 9874 23:07:45 -129.035053 0.0226 BFGS: 9875 23:07:46 -129.034918 0.0228 BFGS: 9876 23:07:47 -129.035044 0.0225 BFGS: 9877 23:07:47 -129.035011 0.0231 BFGS: 9878 23:07:48 -129.035053 0.0226 BFGS: 9879 23:07:48 -129.034918 0.0228 BFGS: 9880 23:07:49 -129.035044 0.0225 BFGS: 9881 23:07:49 -129.035011 0.0231 BFGS: 9882 23:07:50 -129.035053 0.0226 BFGS: 9883 23:07:50 -129.034918 0.0228 BFGS: 9884 23:07:51 -129.035044 0.0225 BFGS: 9885 23:07:51 -129.035011 0.0231 BFGS: 9886 23:07:52 -129.035053 0.0226 BFGS: 9887 23:07:52 -129.034918 0.0228 BFGS: 9888 23:07:53 -129.035044 0.0225 BFGS: 9889 23:07:53 -129.035011 0.0231 BFGS: 9890 23:07:54 -129.035053 0.0226 BFGS: 9891 23:07:54 -129.034918 0.0228 BFGS: 9892 23:07:54 -129.035044 0.0225 BFGS: 9893 23:07:55 -129.035011 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23:08:06 -129.034918 0.0228 BFGS: 9920 23:08:07 -129.035045 0.0225 BFGS: 9921 23:08:07 -129.035011 0.0231 BFGS: 9922 23:08:07 -129.035053 0.0226 BFGS: 9923 23:08:08 -129.034918 0.0228 BFGS: 9924 23:08:08 -129.035044 0.0225 BFGS: 9925 23:08:09 -129.035011 0.0231 BFGS: 9926 23:08:09 -129.035053 0.0226 BFGS: 9927 23:08:10 -129.034918 0.0228 BFGS: 9928 23:08:10 -129.035045 0.0225 BFGS: 9929 23:08:11 -129.035011 0.0231 BFGS: 9930 23:08:11 -129.035053 0.0226 BFGS: 9931 23:08:11 -129.034918 0.0228 BFGS: 9932 23:08:12 -129.035044 0.0225 BFGS: 9933 23:08:12 -129.035011 0.0231 BFGS: 9934 23:08:13 -129.035053 0.0226 BFGS: 9935 23:08:13 -129.034918 0.0228 BFGS: 9936 23:08:14 -129.035045 0.0225 BFGS: 9937 23:08:14 -129.035011 0.0231 BFGS: 9938 23:08:15 -129.035053 0.0226 BFGS: 9939 23:08:15 -129.035043 0.0228 BFGS: 9940 23:08:16 -129.035050 0.0227 BFGS: 9941 23:08:16 -129.034918 0.0229 BFGS: 9942 23:08:17 -129.035045 0.0226 BFGS: 9943 23:08:17 -129.035011 0.0231 BFGS: 9944 23:08:17 -129.035053 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23:08:25 -129.035054 0.0226 BFGS: 9971 23:08:26 -129.035043 0.0228 BFGS: 9972 23:08:26 -129.035050 0.0227 BFGS: 9973 23:08:26 -129.034918 0.0229 BFGS: 9974 23:08:27 -129.035045 0.0226 BFGS: 9975 23:08:27 -129.035011 0.0231 BFGS: 9976 23:08:27 -129.035053 0.0226 BFGS: 9977 23:08:28 -129.034918 0.0229 BFGS: 9978 23:08:28 -129.035045 0.0226 BFGS: 9979 23:08:29 -129.035011 0.0231 BFGS: 9980 23:08:29 -129.035053 0.0226 BFGS: 9981 23:08:30 -129.034918 0.0228 BFGS: 9982 23:08:30 -129.035045 0.0226 BFGS: 9983 23:08:30 -129.035011 0.0231 BFGS: 9984 23:08:31 -129.035054 0.0226 BFGS: 9985 23:08:31 -129.035043 0.0228 BFGS: 9986 23:08:32 -129.035050 0.0227 BFGS: 9987 23:08:32 -129.034918 0.0229 BFGS: 9988 23:08:32 -129.035045 0.0226 BFGS: 9989 23:08:33 -129.035011 0.0231 BFGS: 9990 23:08:33 -129.035053 0.0226 BFGS: 9991 23:08:33 -129.034918 0.0229 BFGS: 9992 23:08:34 -129.035045 0.0226 BFGS: 9993 23:08:35 -129.035011 0.0231 BFGS: 9994 23:08:35 -129.035054 0.0226 BFGS: 9995 23:08:35 -129.034918 0.0228 BFGS: 9996 23:08:36 -129.035045 0.0226 BFGS: 9997 23:08:36 -129.035011 0.0231 BFGS: 9998 23:08:36 -129.035054 0.0226 BFGS: 9999 23:08:37 -129.035043 0.0228 BFGS: 10000 23:08:37 -129.035050 0.0227 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.02112312756520213 eV/Angstrom Maximum stress component: 0.0013839814286435619 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.0975776 0.98684286 0.05006396] [0.9024224 0.48684286 0.44993604] [0.9024224 0.01315714 0.94993604] [0.0975776 0.51315714 0.55006396] [0.17763882 0.74355269 0.95401855] [0.82236118 0.24355269 0.54598145] [0.82236118 0.25644731 0.04598145] [0.17763882 0.75644731 0.45401855] [0.69674535 0.54680612 0.59927597] [0.30325465 0.04680612 0.90072403] [0.30325465 0.45319388 0.40072403] [0.69674535 0.95319388 0.09927597] [0.48648365 0.24463085 0.3363388 ] [0.51351635 0.74463085 0.1636612 ] [0.51351635 0.75536915 0.6636612 ] [0.48648365 0.25536915 0.8363388 ] [0.04545838 0.75633004 0.88992616] [0.95454162 0.25633004 0.61007384] [0.95454162 0.24366996 0.11007384] [0.04545838 0.74366996 0.38992616] [0.29123879 0.17575826 0.25919278] [0.70876121 0.67575826 0.24080722] [0.70876121 0.82424174 0.74080722] [0.29123879 0.32424174 0.75919278] [0.62260776 0.43862829 0.44889665] [0.37739224 0.93862829 0.05110335] [0.37739224 0.56137171 0.55110335] [0.62260776 0.06137171 0.94889665]] cellpar = Cell([[11.615471094569278, -1.4284773455180423e-17, 1.8562338869190715], [-1.4655734532868432e-18, 3.0772262247328044, 1.718001975688559e-17], [-10.011712952646835, 3.665688860175131e-17, 3.906964038778103]]) forces = [[-8.47814778e-03 5.71199517e-03 2.11231276e-02] [ 8.47814778e-03 5.71199517e-03 -2.11231276e-02] [ 8.47814778e-03 -5.71199517e-03 -2.11231276e-02] [-8.47814778e-03 -5.71199517e-03 2.11231276e-02] [ 3.74976449e-03 -1.45667837e-03 -6.03441203e-03] [-3.74976449e-03 -1.45667837e-03 6.03441203e-03] [-3.74976449e-03 1.45667837e-03 6.03441203e-03] [ 3.74976449e-03 1.45667837e-03 -6.03441203e-03] [ 3.50644786e-03 1.74073794e-02 -6.50889053e-03] [-3.50644786e-03 1.74073794e-02 6.50889053e-03] [-3.50644786e-03 -1.74073794e-02 6.50889053e-03] [ 3.50644786e-03 -1.74073794e-02 -6.50889053e-03] [ 2.95791212e-03 -1.35764200e-02 -1.81640070e-03] [-2.95791212e-03 -1.35764200e-02 1.81640070e-03] [-2.95791212e-03 1.35764200e-02 1.81640070e-03] [ 2.95791212e-03 1.35764200e-02 -1.81640070e-03] [-1.29402822e-02 9.39790536e-04 6.34736260e-03] [ 1.29402822e-02 9.39790536e-04 -6.34736260e-03] [ 1.29402822e-02 -9.39790536e-04 -6.34736260e-03] [-1.29402822e-02 -9.39790536e-04 6.34736260e-03] [-6.31798590e-05 -3.89868363e-03 -6.04521790e-03] [ 6.31798590e-05 -3.89868363e-03 6.04521790e-03] [ 6.31798590e-05 3.89868363e-03 6.04521790e-03] [-6.31798590e-05 3.89868363e-03 -6.04521790e-03] [ 1.06605845e-02 -5.99645486e-03 -6.34023945e-03] [-1.06605845e-02 -5.99645486e-03 6.34023945e-03] [-1.06605845e-02 5.99645486e-03 6.34023945e-03] [ 1.06605845e-02 5.99645486e-03 -6.34023945e-03]] stress = [-1.30575825e-03 4.09604414e-04 4.47743546e-04 6.54042449e-22 1.38398143e-03 -6.13141351e-22] energy per atom = -4.547040247915259 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0