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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 14:16:20 -103.459781 44.7004 BFGS: 1 14:16:20 -114.432723 14.0931 BFGS: 2 14:16:20 -114.545232 17.9938 BFGS: 3 14:16:21 -116.000007 5.5832 BFGS: 4 14:16:21 -117.415198 2.3440 BFGS: 5 14:16:22 -118.535746 3.9444 BFGS: 6 14:16:22 -119.444639 6.6532 BFGS: 7 14:16:23 -121.001235 3.6860 BFGS: 8 14:16:23 -121.577126 3.0931 BFGS: 9 14:16:23 -121.700872 2.0381 BFGS: 10 14:16:23 -121.851230 0.7069 BFGS: 11 14:16:24 -121.941762 0.6497 BFGS: 12 14:16:24 -122.078002 0.9367 BFGS: 13 14:16:24 -122.185972 0.7988 BFGS: 14 14:16:24 -122.267305 0.7611 BFGS: 15 14:16:25 -122.340105 0.6245 BFGS: 16 14:16:25 -122.426011 0.5516 BFGS: 17 14:16:26 -122.517464 0.9866 BFGS: 18 14:16:26 -122.574937 0.8986 BFGS: 19 14:16:26 -122.598136 0.5200 BFGS: 20 14:16:27 -122.609605 0.1832 BFGS: 21 14:16:27 -122.622171 0.3763 BFGS: 22 14:16:28 -122.639796 0.7965 BFGS: 23 14:16:28 -122.663514 0.9959 BFGS: 24 14:16:29 -122.681310 0.6792 BFGS: 25 14:16:29 -122.694853 0.2601 BFGS: 26 14:16:30 -122.705323 0.2681 BFGS: 27 14:16:30 -122.715076 0.4694 BFGS: 28 14:16:31 -122.733509 0.5799 BFGS: 29 14:16:31 -122.746779 0.4727 BFGS: 30 14:16:32 -122.761828 0.3367 BFGS: 31 14:16:32 -122.775547 0.2159 BFGS: 32 14:16:33 -122.788068 0.2490 BFGS: 33 14:16:33 -122.799633 0.3773 BFGS: 34 14:16:34 -122.807846 0.4065 BFGS: 35 14:16:34 -122.816395 0.2462 BFGS: 36 14:16:35 -122.820371 0.0992 BFGS: 37 14:16:35 -122.823946 0.1362 BFGS: 38 14:16:36 -122.827121 0.2460 BFGS: 39 14:16:36 -122.831382 0.2680 BFGS: 40 14:16:37 -122.835621 0.1860 BFGS: 41 14:16:38 -122.839377 0.0796 BFGS: 42 14:16:39 -122.842130 0.1406 BFGS: 43 14:16:39 -122.844105 0.1229 BFGS: 44 14:16:40 -122.846118 0.0813 BFGS: 45 14:16:40 -122.848357 0.1123 BFGS: 46 14:16:41 -122.853511 0.2333 BFGS: 47 14:16:41 -122.859396 0.3185 BFGS: 48 14:16:42 -122.867344 0.3057 BFGS: 49 14:16:42 -122.871997 0.2135 BFGS: 50 14:16:42 -122.875558 0.0872 BFGS: 51 14:16:43 -122.877286 0.1661 BFGS: 52 14:16:44 -122.879643 0.2303 BFGS: 53 14:16:44 -122.881713 0.1915 BFGS: 54 14:16:45 -122.883895 0.1014 BFGS: 55 14:16:45 -122.881075 0.0982 BFGS: 56 14:16:46 -122.883388 0.2071 BFGS: 57 14:16:47 -122.887207 0.2442 BFGS: 58 14:16:47 -122.889095 0.2107 BFGS: 59 14:16:48 -122.890605 0.1135 BFGS: 60 14:16:48 -122.892513 0.0930 BFGS: 61 14:16:49 -122.894617 0.1957 BFGS: 62 14:16:49 -122.898513 0.2953 BFGS: 63 14:16:50 -122.901954 0.2435 BFGS: 64 14:16:51 -122.903516 0.1033 BFGS: 65 14:16:51 -122.904024 0.0350 BFGS: 66 14:16:52 -122.904385 0.0553 BFGS: 67 14:16:53 -122.905093 0.1276 BFGS: 68 14:16:53 -122.906384 0.2095 BFGS: 69 14:16:54 -122.908163 0.2444 BFGS: 70 14:16:54 -122.912182 0.1740 BFGS: 71 14:16:55 -122.912868 0.0566 BFGS: 72 14:16:55 -122.913065 0.0333 BFGS: 73 14:16:56 -122.913269 0.0555 BFGS: 74 14:16:56 -122.911079 0.1162 BFGS: 75 14:16:57 -122.911975 0.1602 BFGS: 76 14:16:57 -122.913713 0.1679 BFGS: 77 14:16:58 -122.915024 0.1153 BFGS: 78 14:16:58 -122.915627 0.0423 BFGS: 79 14:16:59 -122.918447 0.0136 BFGS: 80 14:16:59 -122.918487 0.0133 BFGS: 81 14:17:00 -122.918544 0.0141 BFGS: 82 14:17:00 -122.918628 0.0185 BFGS: 83 14:17:01 -122.918833 0.0314 BFGS: 84 14:17:01 -122.916535 0.0453 BFGS: 85 14:17:02 -122.917239 0.0666 BFGS: 86 14:17:03 -122.917955 0.0602 BFGS: 87 14:17:03 -122.918542 0.0393 BFGS: 88 14:17:03 -122.918917 0.0166 BFGS: 89 14:17:04 -122.918990 0.0138 BFGS: 90 14:17:05 -122.919026 0.0145 BFGS: 91 14:17:05 -122.919157 0.0168 BFGS: 92 14:17:06 -122.919369 0.0275 BFGS: 93 14:17:06 -122.919974 0.0450 BFGS: 94 14:17:07 -122.921200 0.0750 BFGS: 95 14:17:07 -122.922331 0.0903 BFGS: 96 14:17:08 -122.926135 0.0987 BFGS: 97 14:17:08 -122.927221 0.0977 BFGS: 98 14:17:09 -122.928331 0.0932 BFGS: 99 14:17:10 -122.929393 0.0869 BFGS: 100 14:17:10 -122.930376 0.0794 BFGS: 101 14:17:11 -122.931262 0.0712 BFGS: 102 14:17:11 -122.932043 0.0626 BFGS: 103 14:17:11 -122.932718 0.0539 BFGS: 104 14:17:12 -122.933284 0.0451 BFGS: 105 14:17:12 -122.933744 0.0362 BFGS: 106 14:17:13 -122.934098 0.0272 BFGS: 107 14:17:13 -122.934348 0.0182 BFGS: 108 14:17:14 -122.934496 0.0163 BFGS: 109 14:17:14 -122.934551 0.0154 BFGS: 110 14:17:15 -122.934562 0.0153 BFGS: 111 14:17:15 -122.934649 0.0142 BFGS: 112 14:17:15 -122.934789 0.0208 BFGS: 113 14:17:16 -122.935082 0.0313 BFGS: 114 14:17:16 -122.935460 0.0457 BFGS: 115 14:17:17 -122.935894 0.0505 BFGS: 116 14:17:17 -122.936396 0.0620 BFGS: 117 14:17:18 -122.936909 0.0628 BFGS: 118 14:17:18 -122.937480 0.0719 BFGS: 119 14:17:19 -122.938038 0.0706 BFGS: 120 14:17:19 -122.938652 0.0750 BFGS: 121 14:17:19 -122.939217 0.0742 BFGS: 122 14:17:20 -122.939844 0.0637 BFGS: 123 14:17:20 -122.940259 0.0843 BFGS: 124 14:17:21 -122.940678 0.0489 BFGS: 125 14:17:21 -122.940857 0.0403 BFGS: 126 14:17:22 -122.941035 0.0262 BFGS: 127 14:17:22 -122.941062 0.0126 BFGS: 128 14:17:23 -122.941093 0.0127 BFGS: 129 14:17:23 -122.941136 0.0201 BFGS: 130 14:17:24 -122.941190 0.0222 BFGS: 131 14:17:24 -122.941297 0.0250 BFGS: 132 14:17:24 -122.941449 0.0253 BFGS: 133 14:17:25 -122.941643 0.0286 BFGS: 134 14:17:25 -122.941866 0.0320 BFGS: 135 14:17:26 -122.942121 0.0359 BFGS: 136 14:17:26 -122.942392 0.0384 BFGS: 137 14:17:26 -122.942688 0.0405 BFGS: 138 14:17:27 -122.942983 0.0416 BFGS: 139 14:17:27 -122.943304 0.0422 BFGS: 140 14:17:28 -122.943598 0.0428 BFGS: 141 14:17:28 -122.943923 0.0424 BFGS: 142 14:17:29 -122.944221 0.0427 BFGS: 143 14:17:30 -122.944532 0.0420 BFGS: 144 14:17:30 -122.944827 0.0419 BFGS: 145 14:17:30 -122.945124 0.0412 BFGS: 146 14:17:31 -122.945406 0.0411 BFGS: 147 14:17:31 -122.945686 0.0405 BFGS: 148 14:17:32 -122.945949 0.0407 BFGS: 149 14:17:32 -122.946210 0.0403 BFGS: 150 14:17:32 -122.946455 0.0408 BFGS: 151 14:17:33 -122.946703 0.0408 BFGS: 152 14:17:33 -122.946936 0.0416 BFGS: 153 14:17:34 -122.947172 0.0422 BFGS: 154 14:17:34 -122.947402 0.0432 BFGS: 155 14:17:35 -122.947634 0.0445 BFGS: 156 14:17:35 -122.947865 0.0502 BFGS: 157 14:17:36 -122.948097 0.0579 BFGS: 158 14:17:36 -122.948331 0.0658 BFGS: 159 14:17:36 -122.948566 0.0735 BFGS: 160 14:17:37 -122.948802 0.0809 BFGS: 161 14:17:37 -122.949039 0.0880 BFGS: 162 14:17:38 -122.949276 0.0947 BFGS: 163 14:17:38 -122.949514 0.1009 BFGS: 164 14:17:38 -122.949751 0.1066 BFGS: 165 14:17:39 -122.949988 0.1118 BFGS: 166 14:17:39 -122.950223 0.1166 BFGS: 167 14:17:40 -122.950457 0.1208 BFGS: 168 14:17:40 -122.950687 0.1244 BFGS: 169 14:17:40 -122.950912 0.1276 BFGS: 170 14:17:41 -122.951135 0.1301 BFGS: 171 14:17:42 -122.951354 0.1321 BFGS: 172 14:17:42 -122.951565 0.1335 BFGS: 173 14:17:42 -122.951773 0.1342 BFGS: 174 14:17:43 -122.951966 0.1348 BFGS: 175 14:17:43 -122.952162 0.1327 BFGS: 176 14:17:44 -122.952330 0.1347 BFGS: 177 14:17:44 -122.952507 0.1274 BFGS: 178 14:17:44 -122.952656 0.1322 BFGS: 179 14:17:45 -122.952806 0.1154 BFGS: 180 14:17:45 -122.952936 0.1303 BFGS: 181 14:17:45 -122.953068 0.1096 BFGS: 182 14:17:46 -122.953207 0.1098 BFGS: 183 14:17:46 -122.953385 0.0916 BFGS: 184 14:17:47 -122.953659 0.0918 BFGS: 185 14:17:47 -122.954100 0.0955 BFGS: 186 14:17:48 -122.954771 0.1595 BFGS: 187 14:17:48 -122.955726 0.1563 BFGS: 188 14:17:49 -122.957255 0.2255 BFGS: 189 14:17:49 -122.958867 0.2632 BFGS: 190 14:17:50 -122.960483 0.2781 BFGS: 191 14:17:50 -122.962000 0.2905 BFGS: 192 14:17:50 -122.963190 0.2998 BFGS: 193 14:17:51 -122.964342 0.3053 BFGS: 194 14:17:51 -122.965400 0.3086 BFGS: 195 14:17:52 -122.966439 0.3104 BFGS: 196 14:17:52 -122.967436 0.3110 BFGS: 197 14:17:52 -122.968420 0.3106 BFGS: 198 14:17:53 -122.969379 0.3094 BFGS: 199 14:17:54 -122.970326 0.3076 BFGS: 200 14:17:54 -122.971252 0.3052 BFGS: 201 14:17:55 -122.972165 0.3022 BFGS: 202 14:17:56 -122.973057 0.2988 BFGS: 203 14:17:56 -122.973936 0.2948 BFGS: 204 14:17:57 -122.974792 0.2906 BFGS: 205 14:17:57 -122.975632 0.2857 BFGS: 206 14:17:57 -122.976449 0.2806 BFGS: 207 14:17:58 -122.977249 0.2748 BFGS: 208 14:17:58 -122.978025 0.2691 BFGS: 209 14:17:59 -122.978776 0.2622 BFGS: 210 14:17:59 -122.979508 0.2561 BFGS: 211 14:18:00 -122.980230 0.2473 BFGS: 212 14:18:00 -122.980927 0.2422 BFGS: 213 14:18:01 -122.981620 0.2290 BFGS: 214 14:18:02 -122.982298 0.2303 BFGS: 215 14:18:02 -122.982954 0.2041 BFGS: 216 14:18:03 -122.983640 0.2171 BFGS: 217 14:18:03 -122.984273 0.1925 BFGS: 218 14:18:04 -122.985005 0.1890 BFGS: 219 14:18:04 -122.985687 0.1800 BFGS: 220 14:18:05 -122.986638 0.1506 BFGS: 221 14:18:05 -122.987219 0.1699 BFGS: 222 14:18:06 -122.988214 0.1343 BFGS: 223 14:18:06 -122.988923 0.1427 BFGS: 224 14:18:07 -122.989846 0.1415 BFGS: 225 14:18:07 -122.990769 0.1452 BFGS: 226 14:18:08 -122.991814 0.1464 BFGS: 227 14:18:08 -122.992898 0.1491 BFGS: 228 14:18:09 -122.994064 0.1516 BFGS: 229 14:18:09 -122.995275 0.1546 BFGS: 230 14:18:10 -122.996514 0.1646 BFGS: 231 14:18:11 -122.997818 0.1797 BFGS: 232 14:18:11 -122.999049 0.2315 BFGS: 233 14:18:12 -123.001563 0.1985 BFGS: 234 14:18:12 -123.004135 0.1983 BFGS: 235 14:18:13 -123.006758 0.1921 BFGS: 236 14:18:13 -123.008475 0.3244 BFGS: 237 14:18:14 -123.010497 0.3687 BFGS: 238 14:18:14 -123.012597 0.4372 BFGS: 239 14:18:15 -123.014944 0.4935 BFGS: 240 14:18:15 -123.017484 0.5574 BFGS: 241 14:18:16 -123.020360 0.5904 BFGS: 242 14:18:16 -123.023534 0.6163 BFGS: 243 14:18:17 -123.025291 0.5297 BFGS: 244 14:18:18 -123.029965 0.4490 BFGS: 245 14:18:18 -123.032101 0.4037 BFGS: 246 14:18:19 -123.035365 0.1786 BFGS: 247 14:18:19 -123.037530 0.1369 BFGS: 248 14:18:20 -123.039043 0.1124 BFGS: 249 14:18:20 -123.040492 0.0994 BFGS: 250 14:18:21 -123.041825 0.1070 BFGS: 251 14:18:21 -123.043055 0.1156 BFGS: 252 14:18:22 -123.044100 0.1296 BFGS: 253 14:18:22 -123.045053 0.1266 BFGS: 254 14:18:22 -123.045831 0.1308 BFGS: 255 14:18:23 -123.046577 0.1458 BFGS: 256 14:18:23 -123.047246 0.1307 BFGS: 257 14:18:24 -123.047941 0.1184 BFGS: 258 14:18:24 -123.048449 0.1057 BFGS: 259 14:18:25 -123.049698 0.1379 BFGS: 260 14:18:25 -123.050296 0.0647 BFGS: 261 14:18:26 -123.051089 0.0815 BFGS: 262 14:18:26 -123.052481 0.1728 BFGS: 263 14:18:27 -123.053517 0.1657 BFGS: 264 14:18:27 -123.054673 0.1720 BFGS: 265 14:18:28 -123.055914 0.1498 BFGS: 266 14:18:28 -123.057285 0.1517 BFGS: 267 14:18:28 -123.058648 0.1006 BFGS: 268 14:18:29 -123.059833 0.1655 BFGS: 269 14:18:29 -123.060795 0.0527 BFGS: 270 14:18:30 -123.061662 0.0903 BFGS: 271 14:18:31 -123.063250 0.1239 BFGS: 272 14:18:31 -123.064982 0.1314 BFGS: 273 14:18:31 -123.067011 0.2183 BFGS: 274 14:18:32 -123.069435 0.0763 BFGS: 275 14:18:32 -123.072005 0.0649 BFGS: 276 14:18:33 -123.074750 0.1026 BFGS: 277 14:18:33 -123.077278 0.1039 BFGS: 278 14:18:34 -123.079604 0.1451 BFGS: 279 14:18:35 -123.081669 0.1694 BFGS: 280 14:18:35 -123.083556 0.1965 BFGS: 281 14:18:36 -123.085220 0.2138 BFGS: 282 14:18:36 -123.086776 0.2264 BFGS: 283 14:18:36 -123.088129 0.2404 BFGS: 284 14:18:37 -123.089434 0.2354 BFGS: 285 14:18:37 -123.090518 0.2514 BFGS: 286 14:18:38 -123.091652 0.2165 BFGS: 287 14:18:38 -123.092440 0.1673 BFGS: 288 14:18:39 -123.093074 0.1995 BFGS: 289 14:18:39 -123.093763 0.1321 BFGS: 290 14:18:40 -123.094263 0.1395 BFGS: 291 14:18:40 -123.094576 0.0814 BFGS: 292 14:18:41 -123.094887 0.0474 BFGS: 293 14:18:41 -123.095004 0.0177 BFGS: 294 14:18:42 -123.095076 0.0377 BFGS: 295 14:18:43 -123.093691 0.3026 BFGS: 296 14:18:43 -123.095199 0.0340 BFGS: 297 14:18:44 -123.095242 0.0455 BFGS: 298 14:18:44 -123.095331 0.0512 BFGS: 299 14:18:45 -123.095406 0.0327 BFGS: 300 14:18:45 -123.095461 0.0165 BFGS: 301 14:18:46 -123.095491 0.0124 BFGS: 302 14:18:46 -123.095505 0.0109 BFGS: 303 14:18:47 -123.095507 0.0116 BFGS: 304 14:18:48 -123.095504 0.0124 BFGS: 305 14:18:48 -123.095500 0.0139 BFGS: 306 14:18:48 -123.095497 0.0170 BFGS: 307 14:18:49 -123.095502 0.0139 BFGS: 308 14:18:49 -123.095516 0.0081 BFGS: 309 14:18:50 -123.095539 0.0091 BFGS: 310 14:18:50 -123.095577 0.0149 BFGS: 311 14:18:51 -123.095645 0.0289 BFGS: 312 14:18:52 -123.095782 0.0463 BFGS: 313 14:18:52 -123.096063 0.0666 BFGS: 314 14:18:53 -123.096419 0.0742 BFGS: 315 14:18:53 -123.096772 0.0721 BFGS: 316 14:18:54 -123.097122 0.0652 BFGS: 317 14:18:54 -123.097460 0.0590 BFGS: 318 14:18:54 -123.097777 0.0556 BFGS: 319 14:18:55 -123.098069 0.0510 BFGS: 320 14:18:55 -123.098328 0.0457 BFGS: 321 14:18:56 -123.098554 0.0400 BFGS: 322 14:18:56 -123.098746 0.0340 BFGS: 323 14:18:57 -123.098906 0.0282 BFGS: 324 14:18:57 -123.099036 0.0225 BFGS: 325 14:18:58 -123.099141 0.0180 BFGS: 326 14:18:58 -123.099225 0.0246 BFGS: 327 14:18:58 -123.099293 0.0308 BFGS: 328 14:18:59 -123.099349 0.0368 BFGS: 329 14:19:00 -123.099398 0.0427 BFGS: 330 14:19:00 -123.099444 0.0487 BFGS: 331 14:19:00 -123.099489 0.0551 BFGS: 332 14:19:01 -123.099536 0.0623 BFGS: 333 14:19:01 -123.099584 0.0709 BFGS: 334 14:19:02 -123.099623 0.0897 BFGS: 335 14:19:02 -123.099796 0.0823 BFGS: 336 14:19:02 -123.099934 0.0731 BFGS: 337 14:19:03 -123.100074 0.0750 BFGS: 338 14:19:03 -123.100252 0.0534 BFGS: 339 14:19:04 -123.100420 0.0580 BFGS: 340 14:19:04 -123.100583 0.0685 BFGS: 341 14:19:04 -123.100739 0.0972 BFGS: 342 14:19:05 -123.100886 0.1248 BFGS: 343 14:19:05 -123.101022 0.1508 BFGS: 344 14:19:06 -123.101147 0.1737 BFGS: 345 14:19:06 -123.101265 0.1915 BFGS: 346 14:19:06 -123.101384 0.2007 BFGS: 347 14:19:07 -123.101522 0.1949 BFGS: 348 14:19:07 -123.099200 0.1594 BFGS: 349 14:19:08 -123.099367 0.0754 BFGS: 350 14:19:08 -123.099471 0.0358 BFGS: 351 14:19:08 -123.099500 0.0215 BFGS: 352 14:19:09 -123.099525 0.0332 BFGS: 353 14:19:09 -123.099541 0.0241 BFGS: 354 14:19:09 -123.099582 0.0112 BFGS: 355 14:19:10 -123.099577 0.0186 BFGS: 356 14:19:11 -123.099624 0.0194 BFGS: 357 14:19:11 -123.099673 0.0253 BFGS: 358 14:19:11 -123.099715 0.0272 BFGS: 359 14:19:12 -123.099758 0.0178 BFGS: 360 14:19:13 -123.099797 0.0108 BFGS: 361 14:19:13 -123.099823 0.0184 BFGS: 362 14:19:14 -123.099841 0.0150 BFGS: 363 14:19:14 -123.099856 0.0230 BFGS: 364 14:19:15 -123.099881 0.0291 BFGS: 365 14:19:16 -123.099934 0.0361 BFGS: 366 14:19:16 -123.100062 0.0450 BFGS: 367 14:19:16 -123.100312 0.0519 BFGS: 368 14:19:17 -123.100742 0.0495 BFGS: 369 14:19:18 -123.101293 0.0370 BFGS: 370 14:19:18 -123.101884 0.0316 BFGS: 371 14:19:18 -123.102512 0.0362 BFGS: 372 14:19:19 -123.103129 0.0430 BFGS: 373 14:19:19 -123.103711 0.0568 BFGS: 374 14:19:20 -123.104263 0.0660 BFGS: 375 14:19:20 -123.104784 0.0694 BFGS: 376 14:19:21 -123.107724 0.0699 BFGS: 377 14:19:21 -123.108135 0.0507 BFGS: 378 14:19:22 -123.108337 0.0637 BFGS: 379 14:19:22 -123.108351 0.0554 BFGS: 380 14:19:23 -123.108464 0.0076 BFGS: 381 14:19:23 -123.108495 0.0050 BFGS: 382 14:19:24 -123.108516 0.0015 BFGS: 383 14:19:24 -123.108522 0.0025 BFGS: 384 14:19:25 -123.108522 0.0031 BFGS: 385 14:19:25 -123.108522 0.0014 BFGS: 386 14:19:25 -123.108521 0.0017 BFGS: 387 14:19:26 -123.108520 0.0018 BFGS: 388 14:19:26 -123.108519 0.0019 BFGS: 389 14:19:27 -123.108518 0.0026 BFGS: 390 14:19:27 -123.108518 0.0045 BFGS: 391 14:19:28 -123.108519 0.0072 BFGS: 392 14:19:28 -123.108525 0.0117 BFGS: 393 14:19:29 -123.108541 0.0152 BFGS: 394 14:19:29 -123.108566 0.0140 BFGS: 395 14:19:29 -123.108590 0.0064 BFGS: 396 14:19:30 -123.108600 0.0035 BFGS: 397 14:19:30 -123.108602 0.0031 BFGS: 398 14:19:31 -123.108601 0.0017 BFGS: 399 14:19:31 -123.108601 0.0005 BFGS: 400 14:19:32 -123.108601 0.0001 BFGS: 401 14:19:32 -123.108601 0.0000 BFGS: 402 14:19:32 -123.108601 0.0000 BFGS: 403 14:19:33 -123.108601 0.0000 BFGS: 404 14:19:33 -123.108601 0.0000 BFGS: 405 14:19:33 -123.108601 0.0000 BFGS: 406 14:19:34 -123.108601 0.0000 BFGS: 407 14:19:35 -123.108601 0.0000 BFGS: 408 14:19:35 -123.108601 0.0000 BFGS: 409 14:19:35 -123.108601 0.0000 BFGS: 410 14:19:36 -123.108601 0.0000 BFGS: 411 14:19:37 -123.108601 0.0000 BFGS: 412 14:19:37 -123.108601 0.0000 BFGS: 413 14:19:38 -123.108601 0.0000 BFGS: 414 14:19:38 -123.108601 0.0000 BFGS: 415 14:19:39 -123.108601 0.0000 BFGS: 416 14:19:39 -123.108601 0.0000 BFGS: 417 14:19:40 -123.108601 0.0000 BFGS: 418 14:19:40 -123.108601 0.0000 BFGS: 419 14:19:41 -123.108601 0.0000 BFGS: 420 14:19:41 -123.108601 0.0000 BFGS: 421 14:19:42 -123.108601 0.0000 BFGS: 422 14:19:42 -123.108601 0.0000 BFGS: 423 14:19:43 -123.108601 0.0000 BFGS: 424 14:19:43 -123.108601 0.0000 BFGS: 425 14:19:44 -123.108601 0.0000 BFGS: 426 14:19:45 -123.108601 0.0000 BFGS: 427 14:19:45 -123.108601 0.0000 Minimization converged after 427 steps. Maximum force component: 4.294450108040051e-09 eV/Angstrom Maximum stress component: 1.144555086365847e-10 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 = [[0.08872352 0.99759919 0.0375764 ] [0.91127648 0.49759919 0.4624236 ] [0.91127648 0.00240081 0.9624236 ] [0.08872352 0.50240081 0.5375764 ] [0.11602442 0.94833782 0.90281146] [0.88397558 0.44833782 0.59718854] [0.88397558 0.05166218 0.09718854] [0.11602442 0.55166218 0.40281146] [0.69628453 0.70888425 0.58247194] [0.30371547 0.20888425 0.91752806] [0.30371547 0.29111575 0.41752806] [0.69628453 0.79111575 0.08247194] [0.47997704 0.54553443 0.35011127] [0.52002296 0.04553443 0.14988873] [0.52002296 0.45446557 0.64988873] [0.47997704 0.95446557 0.85011127] [0.00534671 0.93583924 0.85665707] [0.99465329 0.43583924 0.64334293] [0.99465329 0.06416076 0.14334293] [0.00534671 0.56416076 0.35665707] [0.27510673 0.04696818 0.22978458] [0.72489327 0.54696818 0.27021542] [0.72489327 0.95303182 0.77021542] [0.27510673 0.45303182 0.72978458] [0.6232831 0.55630963 0.46236506] [0.3767169 0.05630963 0.03763494] [0.3767169 0.44369037 0.53763494] [0.6232831 0.94369037 0.96236506]] cellpar = Cell([[12.625846035865251, -2.7746576197930417e-17, 1.658593880630393], [-6.4466037002948375e-18, 3.2370777913700732, -3.585522877451774e-17], [-11.204050319413598, -2.652910255041719e-17, 4.923622816181414]]) forces = [[ 4.96310650e-10 -1.62673645e-09 -4.29445011e-09] [-4.96310650e-10 -1.62673645e-09 4.29445011e-09] [-4.96310650e-10 1.62673645e-09 4.29445011e-09] [ 4.96310650e-10 1.62673645e-09 -4.29445011e-09] [-3.94221847e-09 -1.89533246e-10 -2.21647619e-09] [ 3.94221847e-09 -1.89533246e-10 2.21647619e-09] [ 3.94221847e-09 1.89533246e-10 2.21647619e-09] [-3.94221847e-09 1.89533246e-10 -2.21647619e-09] [ 1.44699641e-09 -8.37748605e-10 -3.81796509e-10] [-1.44699641e-09 -8.37748605e-10 3.81796509e-10] [-1.44699641e-09 8.37748605e-10 3.81796509e-10] [ 1.44699641e-09 8.37748605e-10 -3.81796509e-10] [ 1.27330377e-09 -1.25016528e-10 1.07352373e-09] [-1.27330377e-09 -1.25016528e-10 -1.07352373e-09] [-1.27330377e-09 1.25016528e-10 -1.07352373e-09] [ 1.27330377e-09 1.25016528e-10 1.07352373e-09] [ 2.81156319e-09 5.28521049e-10 3.51629007e-09] [-2.81156319e-09 5.28521049e-10 -3.51629007e-09] [-2.81156319e-09 -5.28521049e-10 -3.51629007e-09] [ 2.81156319e-09 -5.28521049e-10 3.51629007e-09] [ 9.28659845e-10 6.39358751e-10 3.24984355e-09] [-9.28659845e-10 6.39358751e-10 -3.24984355e-09] [-9.28659845e-10 -6.39358751e-10 -3.24984355e-09] [ 9.28659845e-10 -6.39358751e-10 3.24984355e-09] [-2.46467053e-09 1.33450607e-09 1.90047279e-10] [ 2.46467053e-09 1.33450607e-09 -1.90047279e-10] [ 2.46467053e-09 -1.33450607e-09 -1.90047279e-10] [-2.46467053e-09 -1.33450607e-09 1.90047279e-10]] stress = [ 1.14455509e-10 1.74515781e-11 4.54772011e-11 -1.08110648e-29 -4.00021832e-12 2.26552646e-28] energy per atom = -4.335381336788937 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0