element(s): ['C', 'H', 'N'] AFLOW prototype label: AB8C6_mP60_14_e_8e_6e 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', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5616', '1.3832522', '0.85159226', '109.5798', '0.76371921', '0.038142176', '0.8049672', '0.73024675', '0.1907595', '0.20865637', '0.76419982', '0.037253871', '0.20360131', '0.56398565', '0.9339022', '0.88574012', '0.65595002', '0.74658991', '0.71819997', '0.50525938', '0.84222693', '0.5427808', '0.85554446', '0.957262', '0.57231454', '0.94844121', '0.21178328', '0.59016666', '0.060754103', '0.14501641', '0.83220878', '0.78309183', '0.1346874', '0.94068369', '0.69649951', '0.11263097', '0.10586099', '0.67138207', '0.92639478', '0.82009177', '0.64100309', '0.83537211', '0.64806053', '0.84271218', '0.043850774', '0.64019989', '0.99865951', '0.12601328', '0.66678248'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.23628079 0.03814218 0.43131359] [0.26975325 0.1907595 0.06109688] [0.23580018 0.03725387 0.03219887] [0.43601435 0.9339022 0.55027423] [0.34404998 0.74658991 0.62585001] [0.49474062 0.84222693 0.95195982] [0.14445554 0.957262 0.572141 ] [0.05155879 0.21178328 0.46139213] [0.9392459 0.14501641 0.10703712] [0.21690817 0.1346874 0.27622448] [0.30350049 0.11263097 0.1976395 ] [0.32861793 0.92639478 0.50852616] [0.35899691 0.83537211 0.71093638] [0.15728782 0.04385077 0.51708793] [0.00134049 0.12601328 0.33455801]] spacegroup = 14 cell = [[11.4577, 0, 0], [0, 10.4596, 0], [-5.0432049280218, 0, 4.003992559181]] ========================================= Step Time Energy fmax BFGS: 0 18:38:52 -227.119537 12.8333 BFGS: 1 18:38:52 -233.330901 8.1255 BFGS: 2 18:38:53 -232.838551 4.6846 BFGS: 3 18:38:53 -233.757616 3.6564 BFGS: 4 18:38:54 -234.921828 2.1270 BFGS: 5 18:38:54 -235.772725 2.6354 BFGS: 6 18:38:55 -236.239556 0.8709 BFGS: 7 18:38:55 -236.455467 4.3612 BFGS: 8 18:38:57 -236.352161 3.6935 BFGS: 9 18:38:57 -236.649370 2.9857 BFGS: 10 18:38:58 -236.801363 1.8333 BFGS: 11 18:38:59 -236.742434 7.5234 BFGS: 12 18:39:00 -236.972762 1.2545 BFGS: 13 18:39:01 -237.049998 1.5535 BFGS: 14 18:39:01 -237.180113 0.9650 BFGS: 15 18:39:02 -237.349487 0.5091 BFGS: 16 18:39:02 -237.420962 0.6120 BFGS: 17 18:39:03 -237.546598 0.5369 BFGS: 18 18:39:04 -237.658802 0.6666 BFGS: 19 18:39:04 -237.770796 0.7560 BFGS: 20 18:39:05 -237.891451 0.7354 BFGS: 21 18:39:06 -238.014969 0.8520 BFGS: 22 18:39:07 -238.140562 0.5775 BFGS: 23 18:39:08 -238.228110 1.1824 BFGS: 24 18:39:09 -238.324163 0.7524 BFGS: 25 18:39:10 -238.414185 1.0314 BFGS: 26 18:39:11 -238.498941 0.9804 BFGS: 27 18:39:12 -238.556808 1.0636 BFGS: 28 18:39:13 -238.624556 0.7842 BFGS: 29 18:39:13 -238.699295 0.5066 BFGS: 30 18:39:14 -238.764934 0.3658 BFGS: 31 18:39:15 -238.843916 0.3983 BFGS: 32 18:39:15 -238.921219 0.3562 BFGS: 33 18:39:17 -238.986395 0.6761 BFGS: 34 18:39:18 -239.035224 0.8260 BFGS: 35 18:39:19 -239.084813 0.7999 BFGS: 36 18:39:20 -239.140026 0.6533 BFGS: 37 18:39:21 -239.199586 0.4197 BFGS: 38 18:39:22 -239.219346 0.3188 BFGS: 39 18:39:23 -239.255778 0.3507 BFGS: 40 18:39:24 -239.290410 0.3814 BFGS: 41 18:39:25 -239.326063 0.4825 BFGS: 42 18:39:27 -239.352508 0.3624 BFGS: 43 18:39:28 -239.387586 0.2956 BFGS: 44 18:39:30 -239.401298 0.1847 BFGS: 45 18:39:31 -239.413583 0.2370 BFGS: 46 18:39:33 -239.423833 0.2259 BFGS: 47 18:39:34 -239.449240 0.2668 BFGS: 48 18:39:35 -239.462984 0.2116 BFGS: 49 18:39:37 -239.474417 0.2222 BFGS: 50 18:39:39 -239.487416 0.2321 BFGS: 51 18:39:40 -239.501328 0.2626 BFGS: 52 18:39:42 -239.516513 0.2776 BFGS: 53 18:39:43 -239.538291 0.2471 BFGS: 54 18:39:45 -239.548140 0.3518 BFGS: 55 18:39:46 -239.563393 0.2198 BFGS: 56 18:39:47 -239.584925 0.2692 BFGS: 57 18:39:48 -239.609464 0.3890 BFGS: 58 18:39:50 -239.630118 0.4568 BFGS: 59 18:39:51 -239.651285 0.4829 BFGS: 60 18:39:52 -239.668084 0.5003 BFGS: 61 18:39:53 -239.684693 0.4687 BFGS: 62 18:39:54 -239.700728 0.1653 BFGS: 63 18:39:55 -239.713245 0.1941 BFGS: 64 18:39:56 -239.722719 0.1544 BFGS: 65 18:39:57 -239.734566 0.1399 BFGS: 66 18:39:58 -239.744799 0.1263 BFGS: 67 18:39:59 -239.754132 0.1627 BFGS: 68 18:40:00 -239.766995 0.1954 BFGS: 69 18:40:01 -239.779214 0.2069 BFGS: 70 18:40:02 -239.788069 0.1970 BFGS: 71 18:40:04 -239.797555 0.1589 BFGS: 72 18:40:06 -239.807839 0.1271 BFGS: 73 18:40:06 -239.819001 0.1369 BFGS: 74 18:40:07 -239.822831 0.1411 BFGS: 75 18:40:08 -239.841210 0.2934 BFGS: 76 18:40:10 -239.855796 0.2604 BFGS: 77 18:40:11 -239.866989 0.2992 BFGS: 78 18:40:13 -239.876007 0.2062 BFGS: 79 18:40:14 -239.883264 0.1961 BFGS: 80 18:40:16 -239.895988 0.1681 BFGS: 81 18:40:17 -239.901328 0.6283 BFGS: 82 18:40:18 -239.916941 0.4198 BFGS: 83 18:40:20 -239.923565 0.3370 BFGS: 84 18:40:21 -239.933378 0.2578 BFGS: 85 18:40:23 -239.942051 0.2126 BFGS: 86 18:40:24 -239.949467 0.1933 BFGS: 87 18:40:26 -239.956418 0.2005 BFGS: 88 18:40:27 -239.964616 0.2132 BFGS: 89 18:40:29 -239.979342 0.2504 BFGS: 90 18:40:30 -239.979156 0.1908 BFGS: 91 18:40:32 -239.982379 0.1700 BFGS: 92 18:40:32 -239.969297 0.2039 BFGS: 93 18:40:34 -239.980272 0.1468 BFGS: 94 18:40:35 -239.983921 0.1443 BFGS: 95 18:40:35 -239.990987 0.1005 BFGS: 96 18:40:37 -239.994597 0.1196 BFGS: 97 18:40:39 -240.000459 0.1502 BFGS: 98 18:40:41 -240.004843 0.1914 BFGS: 99 18:40:42 -240.008748 0.2173 BFGS: 100 18:40:44 -240.014671 0.2294 BFGS: 101 18:40:45 -240.021564 0.2244 BFGS: 102 18:40:46 -240.018912 0.1692 BFGS: 103 18:40:47 -240.032885 0.1606 BFGS: 104 18:40:48 -240.040617 0.1491 BFGS: 105 18:40:49 -240.048365 0.1190 BFGS: 106 18:40:51 -240.046629 0.1245 BFGS: 107 18:40:53 -240.057717 0.1014 BFGS: 108 18:40:55 -240.060064 0.0969 BFGS: 109 18:40:56 -240.061922 0.1176 BFGS: 110 18:40:58 -240.057885 0.1086 BFGS: 111 18:40:59 -240.071431 0.1919 BFGS: 112 18:41:02 -240.073523 0.1398 BFGS: 113 18:41:03 -240.077374 0.0719 BFGS: 114 18:41:04 -240.063754 0.0551 BFGS: 115 18:41:05 -240.066144 0.0782 BFGS: 116 18:41:07 -240.068596 0.0988 BFGS: 117 18:41:08 -240.071701 0.1241 BFGS: 118 18:41:10 -240.074442 0.1317 BFGS: 119 18:41:11 -240.079258 0.1471 BFGS: 120 18:41:12 -240.084277 0.1482 BFGS: 121 18:41:13 -240.088083 0.1543 BFGS: 122 18:41:14 -240.091853 0.1525 BFGS: 123 18:41:15 -240.095930 0.1499 BFGS: 124 18:41:16 -240.102850 0.1430 BFGS: 125 18:41:18 -240.109447 0.1313 BFGS: 126 18:41:20 -240.117628 0.1144 BFGS: 127 18:41:21 -240.122749 0.1089 BFGS: 128 18:41:22 -240.126342 0.1086 BFGS: 129 18:41:23 -240.132655 0.1154 BFGS: 130 18:41:25 -240.134439 0.1096 BFGS: 131 18:41:25 -240.136840 0.1106 BFGS: 132 18:41:26 -240.148164 0.1052 BFGS: 133 18:41:26 -240.151404 0.1134 BFGS: 134 18:41:28 -240.157125 0.1560 BFGS: 135 18:41:29 -240.164710 0.1669 BFGS: 136 18:41:31 -240.166027 0.1491 BFGS: 137 18:41:33 -240.176383 0.2121 BFGS: 138 18:41:34 -240.183152 0.1349 BFGS: 139 18:41:35 -240.188466 0.1214 BFGS: 140 18:41:35 -240.192720 0.0866 BFGS: 141 18:41:36 -240.195698 0.0625 BFGS: 142 18:41:38 -240.198123 0.0908 BFGS: 143 18:41:39 -240.200766 0.0960 BFGS: 144 18:41:39 -240.203565 0.1924 BFGS: 145 18:41:40 -240.207392 0.1427 BFGS: 146 18:41:41 -240.212232 0.1526 BFGS: 147 18:41:42 -240.214555 0.1476 BFGS: 148 18:41:42 -240.219018 0.1474 BFGS: 149 18:41:43 -240.227139 0.1377 BFGS: 150 18:41:45 -240.231333 0.1314 BFGS: 151 18:41:46 -240.235836 0.1225 BFGS: 152 18:41:47 -240.240500 0.1170 BFGS: 153 18:41:49 -240.245350 0.1264 BFGS: 154 18:41:51 -240.250539 0.1360 BFGS: 155 18:41:52 -240.255171 0.1447 BFGS: 156 18:41:53 -240.262764 0.1425 BFGS: 157 18:41:55 -240.269267 0.1500 BFGS: 158 18:41:56 -240.281023 0.1343 BFGS: 159 18:41:58 -240.286547 0.1307 BFGS: 160 18:42:00 -240.290722 0.1368 BFGS: 161 18:42:03 -240.298895 0.1222 BFGS: 162 18:42:05 -240.302443 0.1318 BFGS: 163 18:42:07 -240.306428 0.1234 BFGS: 164 18:42:08 -240.311271 0.1260 BFGS: 165 18:42:09 -240.314123 0.1191 BFGS: 166 18:42:10 -240.318695 0.1160 BFGS: 167 18:42:11 -240.329007 0.1044 BFGS: 168 18:42:12 -240.324792 0.2598 BFGS: 169 18:42:12 -240.328692 0.2042 BFGS: 170 18:42:14 -240.332428 0.1405 BFGS: 171 18:42:16 -240.334871 0.0835 BFGS: 172 18:42:17 -240.346758 0.1170 BFGS: 173 18:42:18 -240.340099 0.1120 BFGS: 174 18:42:20 -240.343097 0.1256 BFGS: 175 18:42:21 -240.351360 0.0867 BFGS: 176 18:42:22 -240.348430 0.1278 BFGS: 177 18:42:23 -240.354443 0.1836 BFGS: 178 18:42:25 -240.354848 0.1702 BFGS: 179 18:42:26 -240.357847 0.1262 BFGS: 180 18:42:28 -240.359129 0.0869 BFGS: 181 18:42:29 -240.360638 0.0781 BFGS: 182 18:42:30 -240.363116 0.0886 BFGS: 183 18:42:31 -240.374299 0.0963 BFGS: 184 18:42:32 -240.368679 0.1045 BFGS: 185 18:42:33 -240.378780 0.1221 BFGS: 186 18:42:35 -240.374616 0.1141 BFGS: 187 18:42:36 -240.386485 0.1225 BFGS: 188 18:42:37 -240.375417 0.1156 BFGS: 189 18:42:38 -240.379875 0.1140 BFGS: 190 18:42:38 -240.383388 0.1157 BFGS: 191 18:42:39 -240.388838 0.1177 BFGS: 192 18:42:41 -240.394293 0.1201 BFGS: 193 18:42:42 -240.399796 0.1218 BFGS: 194 18:42:43 -240.404005 0.1219 BFGS: 195 18:42:44 -240.409920 0.1233 BFGS: 196 18:42:46 -240.415864 0.1238 BFGS: 197 18:42:47 -240.423794 0.1230 BFGS: 198 18:42:47 -240.429918 0.1230 BFGS: 199 18:42:48 -240.434918 0.1228 BFGS: 200 18:42:49 -240.438773 0.1206 BFGS: 201 18:42:50 -240.446480 0.1186 BFGS: 202 18:42:52 -240.451523 0.1159 BFGS: 203 18:42:53 -240.456362 0.1134 BFGS: 204 18:42:55 -240.451434 0.1261 BFGS: 205 18:42:57 -240.463625 0.1184 BFGS: 206 18:42:59 -240.468784 0.1138 BFGS: 207 18:43:01 -240.467271 0.1123 BFGS: 208 18:43:03 -240.472429 0.1085 BFGS: 209 18:43:04 -240.484137 0.1072 BFGS: 210 18:43:06 -240.482384 0.1081 BFGS: 211 18:43:07 -240.487343 0.1051 BFGS: 212 18:43:09 -240.492046 0.1048 BFGS: 213 18:43:12 -240.499590 0.1022 BFGS: 214 18:43:13 -240.504074 0.1001 BFGS: 215 18:43:14 -240.508396 0.0996 BFGS: 216 18:43:16 -240.513098 0.0954 BFGS: 217 18:43:18 -240.517107 0.0979 BFGS: 218 18:43:19 -240.521517 0.0904 BFGS: 219 18:43:20 -240.525250 0.0946 BFGS: 220 18:43:21 -240.528983 0.0884 BFGS: 221 18:43:22 -240.532478 0.0895 BFGS: 222 18:43:23 -240.536564 0.0880 BFGS: 223 18:43:24 -240.539853 0.0871 BFGS: 224 18:43:25 -240.543049 0.0865 BFGS: 225 18:43:26 -240.548630 0.0859 BFGS: 226 18:43:28 -240.551624 0.0843 BFGS: 227 18:43:29 -240.554498 0.0857 BFGS: 228 18:43:31 -240.557235 0.0869 BFGS: 229 18:43:32 -240.565067 0.0846 BFGS: 230 18:43:33 -240.569013 0.0838 BFGS: 231 18:43:35 -240.571551 0.0826 BFGS: 232 18:43:37 -240.573566 0.0827 BFGS: 233 18:43:38 -240.577302 0.0817 BFGS: 234 18:43:40 -240.579668 0.0820 BFGS: 235 18:43:43 -240.581994 0.0810 BFGS: 236 18:43:45 -240.584223 0.0807 BFGS: 237 18:43:46 -240.586414 0.0799 BFGS: 238 18:43:48 -240.588008 0.0793 BFGS: 239 18:43:50 -240.590150 0.0781 BFGS: 240 18:43:51 -240.592982 0.0774 BFGS: 241 18:43:54 -240.597015 0.0765 BFGS: 242 18:43:55 -240.599951 0.0757 BFGS: 243 18:43:57 -240.595641 0.0759 BFGS: 244 18:43:59 -240.597659 0.0668 BFGS: 245 18:44:00 -240.599819 0.0646 BFGS: 246 18:44:02 -240.601883 0.0627 BFGS: 247 18:44:03 -240.604069 0.0643 BFGS: 248 18:44:04 -240.606185 0.0672 BFGS: 249 18:44:05 -240.609402 0.0686 BFGS: 250 18:44:07 -240.611573 0.0712 BFGS: 251 18:44:09 -240.615266 0.0720 BFGS: 252 18:44:10 -240.617580 0.0737 BFGS: 253 18:44:11 -240.620032 0.0744 BFGS: 254 18:44:13 -240.623912 0.0756 BFGS: 255 18:44:15 -240.626504 0.0757 BFGS: 256 18:44:16 -240.629138 0.0769 BFGS: 257 18:44:18 -240.634518 0.0764 BFGS: 258 18:44:19 -240.637280 0.0774 BFGS: 259 18:44:20 -240.641974 0.0800 BFGS: 260 18:44:21 -240.647548 0.0860 BFGS: 261 18:44:22 -240.649591 0.0888 BFGS: 262 18:44:24 -240.654017 0.0930 BFGS: 263 18:44:26 -240.656979 0.0978 BFGS: 264 18:44:28 -240.659845 0.1021 BFGS: 265 18:44:29 -240.661090 0.1086 BFGS: 266 18:44:31 -240.666557 0.1136 BFGS: 267 18:44:32 -240.672715 0.1360 BFGS: 268 18:44:33 -240.677537 0.1244 BFGS: 269 18:44:35 -240.682093 0.1482 BFGS: 270 18:44:37 -240.686836 0.1457 BFGS: 271 18:44:39 -240.691622 0.1437 BFGS: 272 18:44:41 -240.696102 0.1438 BFGS: 273 18:44:42 -240.702104 0.1566 BFGS: 274 18:44:43 -240.708171 0.0907 BFGS: 275 18:44:44 -240.710674 0.1565 BFGS: 276 18:44:45 -240.706263 0.1079 BFGS: 277 18:44:47 -240.712790 0.0751 BFGS: 278 18:44:48 -240.711205 0.0697 BFGS: 279 18:44:50 -240.716658 0.0860 BFGS: 280 18:44:51 -240.715694 0.0721 BFGS: 281 18:44:51 -240.716908 0.0919 BFGS: 282 18:44:52 -240.715399 0.1281 BFGS: 283 18:44:54 -240.716966 0.1722 BFGS: 284 18:44:54 -240.721414 0.1755 BFGS: 285 18:44:56 -240.731597 0.1117 BFGS: 286 18:44:58 -240.734236 0.1150 BFGS: 287 18:45:00 -240.737096 0.0770 BFGS: 288 18:45:01 -240.741001 0.1142 BFGS: 289 18:45:02 -240.742876 0.1409 BFGS: 290 18:45:04 -240.747502 0.1184 BFGS: 291 18:45:06 -240.749393 0.0845 BFGS: 292 18:45:08 -240.750156 0.0512 BFGS: 293 18:45:09 -240.753012 0.0789 BFGS: 294 18:45:10 -240.754658 0.1152 BFGS: 295 18:45:11 -240.755793 0.1200 BFGS: 296 18:45:13 -240.758547 0.1341 BFGS: 297 18:45:14 -240.763721 0.1450 BFGS: 298 18:45:16 -240.760616 0.1305 BFGS: 299 18:45:17 -240.764160 0.1308 BFGS: 300 18:45:18 -240.765591 0.1264 BFGS: 301 18:45:20 -240.771059 0.1392 BFGS: 302 18:45:21 -240.771356 0.0747 BFGS: 303 18:45:23 -240.772405 0.0676 BFGS: 304 18:45:23 -240.774412 0.0962 BFGS: 305 18:45:25 -240.778267 0.1320 BFGS: 306 18:45:26 -240.773354 0.1253 BFGS: 307 18:45:28 -240.774402 0.1172 BFGS: 308 18:45:29 -240.777867 0.0919 BFGS: 309 18:45:30 -240.780004 0.1115 BFGS: 310 18:45:32 -240.783606 0.1394 BFGS: 311 18:45:34 -240.786940 0.1475 BFGS: 312 18:45:36 -240.790208 0.1367 BFGS: 313 18:45:37 -240.788951 0.1107 BFGS: 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-240.854961 0.0643 BFGS: 341 18:46:12 -240.855960 0.0809 BFGS: 342 18:46:13 -240.862750 0.1043 BFGS: 343 18:46:15 -240.864627 0.0994 BFGS: 344 18:46:16 -240.866734 0.0786 BFGS: 345 18:46:17 -240.868722 0.0703 BFGS: 346 18:46:18 -240.870702 0.0865 BFGS: 347 18:46:20 -240.874641 0.1281 BFGS: 348 18:46:21 -240.875001 0.1448 BFGS: 349 18:46:22 -240.885274 0.1607 BFGS: 350 18:46:23 -240.888552 0.1188 BFGS: 351 18:46:24 -240.883137 0.0698 BFGS: 352 18:46:25 -240.888203 0.0920 BFGS: 353 18:46:26 -240.889787 0.0692 BFGS: 354 18:46:28 -240.884585 0.0580 BFGS: 355 18:46:30 -240.891712 0.0686 BFGS: 356 18:46:31 -240.892272 0.0688 BFGS: 357 18:46:32 -240.892733 0.0947 BFGS: 358 18:46:33 -240.893177 0.1045 BFGS: 359 18:46:34 -240.893818 0.1192 BFGS: 360 18:46:36 -240.889572 0.1134 BFGS: 361 18:46:38 -240.902721 0.1897 BFGS: 362 18:46:40 -240.904041 0.1660 BFGS: 363 18:46:42 -240.901415 0.1301 BFGS: 364 18:46:43 -240.898716 0.1564 BFGS: 365 18:46:44 -240.901837 0.1694 BFGS: 366 18:46:46 -240.904035 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21:22:54 -240.958562 0.0400 BFGS: 9925 21:22:55 -240.952561 0.0092 BFGS: 9926 21:22:55 -240.952593 0.0080 BFGS: 9927 21:22:56 -240.959466 0.0480 BFGS: 9928 21:22:56 -240.958554 0.0277 BFGS: 9929 21:22:57 -240.952751 0.0149 BFGS: 9930 21:22:58 -240.952818 0.0123 BFGS: 9931 21:22:58 -240.958257 0.0349 BFGS: 9932 21:22:59 -240.952530 0.0104 BFGS: 9933 21:22:59 -240.952572 0.0089 BFGS: 9934 21:23:00 -240.959473 0.0482 BFGS: 9935 21:23:00 -240.952604 0.0075 BFGS: 9936 21:23:01 -240.958527 0.0289 BFGS: 9937 21:23:01 -240.958587 0.0256 BFGS: 9938 21:23:01 -240.952876 0.0126 BFGS: 9939 21:23:02 -240.952872 0.0108 BFGS: 9940 21:23:03 -240.958572 0.0398 BFGS: 9941 21:23:03 -240.952560 0.0093 BFGS: 9942 21:23:04 -240.952592 0.0080 BFGS: 9943 21:23:04 -240.959466 0.0480 BFGS: 9944 21:23:05 -240.958557 0.0276 BFGS: 9945 21:23:05 -240.952750 0.0149 BFGS: 9946 21:23:06 -240.952818 0.0124 BFGS: 9947 21:23:07 -240.958260 0.0349 BFGS: 9948 21:23:07 -240.952530 0.0104 BFGS: 9949 21:23:08 -240.952572 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21:23:22 -240.959466 0.0481 BFGS: 9976 21:23:22 -240.958557 0.0276 BFGS: 9977 21:23:23 -240.952750 0.0149 BFGS: 9978 21:23:23 -240.952818 0.0124 BFGS: 9979 21:23:24 -240.958260 0.0349 BFGS: 9980 21:23:24 -240.952530 0.0104 BFGS: 9981 21:23:25 -240.952572 0.0089 BFGS: 9982 21:23:25 -240.959474 0.0483 BFGS: 9983 21:23:26 -240.952604 0.0074 BFGS: 9984 21:23:26 -240.958527 0.0289 BFGS: 9985 21:23:27 -240.958587 0.0255 BFGS: 9986 21:23:27 -240.952879 0.0125 BFGS: 9987 21:23:28 -240.952874 0.0108 BFGS: 9988 21:23:28 -240.958570 0.0398 BFGS: 9989 21:23:29 -240.952561 0.0092 BFGS: 9990 21:23:29 -240.952593 0.0080 BFGS: 9991 21:23:29 -240.959466 0.0481 BFGS: 9992 21:23:30 -240.958555 0.0277 BFGS: 9993 21:23:30 -240.952751 0.0149 BFGS: 9994 21:23:31 -240.952818 0.0124 BFGS: 9995 21:23:31 -240.958259 0.0349 BFGS: 9996 21:23:32 -240.952530 0.0104 BFGS: 9997 21:23:33 -240.952572 0.0089 BFGS: 9998 21:23:33 -240.959474 0.0483 BFGS: 9999 21:23:33 -240.952604 0.0074 BFGS: 10000 21:23:34 -240.958527 0.0289 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.024078522682735887 eV/Angstrom Maximum stress component: 0.00044305478929377917 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.25715967 0.04256957 0.47455704] [0.74284033 0.54256957 0.02544296] [0.74284033 0.95743043 0.52544296] [0.25715967 0.45743043 0.97455704] [0.29282486 0.20282107 0.09171157] [0.70717514 0.70282107 0.40828843] [0.70717514 0.79717893 0.90828843] [0.29282486 0.29717893 0.59171157] [0.10944223 0.07875743 0.97533441] [0.89055777 0.57875743 0.52466559] [0.89055777 0.92124257 0.02466559] [0.10944223 0.42124257 0.47533441] [0.34850927 0.88163734 0.44128987] [0.65149073 0.38163734 0.05871013] [0.65149073 0.11836266 0.55871013] [0.34850927 0.61836266 0.94128987] [0.37849375 0.76224399 0.79951663] [0.62150625 0.26224399 0.70048337] [0.62150625 0.23775601 0.20048337] [0.37849375 0.73775601 0.29951663] [0.52336773 0.90930209 0.96501351] [0.47663227 0.40930209 0.53498649] [0.47663227 0.09069791 0.03498649] [0.52336773 0.59069791 0.46501351] [0.1079225 0.03317172 0.58923717] [0.8920775 0.53317172 0.91076283] [0.8920775 0.96682828 0.41076283] [0.1079225 0.46682828 0.08923717] [0.84505568 0.14971605 0.21353544] [0.15494432 0.64971605 0.28646456] [0.15494432 0.85028395 0.78646456] [0.84505568 0.35028395 0.71353544] [0.97337142 0.22446258 0.12843974] [0.02662858 0.72446258 0.37156026] [0.02662858 0.77553742 0.87156026] [0.97337142 0.27553742 0.62843974] [0.36157772 0.11038312 0.44964213] [0.63842228 0.61038312 0.05035787] [0.63842228 0.88961688 0.55035787] [0.36157772 0.38961688 0.94964213] [0.25583748 0.11393985 0.11400956] [0.74416252 0.61393985 0.38599044] [0.74416252 0.88606015 0.88599044] [0.25583748 0.38606015 0.61400956] [0.26085912 0.90739357 0.48079816] [0.73914088 0.40739357 0.01920184] [0.73914088 0.09260643 0.51920184] [0.26085912 0.59260643 0.98079816] [0.39012035 0.85920388 0.82301423] [0.60987965 0.35920388 0.67698577] [0.60987965 0.14079612 0.17698577] [0.39012035 0.64079612 0.32301423] [0.14465791 0.10430941 0.51401569] [0.85534209 0.60430941 0.98598431] [0.85534209 0.89569059 0.48598431] [0.14465791 0.39569059 0.01401569] [0.93834102 0.14819324 0.18674496] [0.06165898 0.64819324 0.31325504] [0.06165898 0.85180676 0.81325504] [0.93834102 0.35180676 0.68674496]] cellpar = Cell([[9.578858116370276, -2.673576985796938e-19, -0.24492468540093149], [2.0599567070795736e-18, 10.455661848669314, -4.330893127940362e-17], [-4.326627594735511, -1.7207990966564256e-17, 4.239250474204231]]) forces = [[ 3.08830810e-03 1.37765167e-03 -5.23929493e-04] [-3.08830810e-03 1.37765167e-03 5.23929493e-04] [-3.08830810e-03 -1.37765167e-03 5.23929493e-04] [ 3.08830810e-03 -1.37765167e-03 -5.23929493e-04] [-3.59987342e-05 -1.82738180e-05 6.79540270e-05] [ 3.59987342e-05 -1.82738180e-05 -6.79540270e-05] [ 3.59987342e-05 1.82738180e-05 -6.79540270e-05] [-3.59987342e-05 1.82738180e-05 6.79540270e-05] [-2.71802939e-06 2.30875628e-05 7.00250477e-05] [ 2.71802939e-06 2.30875628e-05 -7.00250477e-05] [ 2.71802939e-06 -2.30875628e-05 -7.00250477e-05] [-2.71802939e-06 -2.30875628e-05 7.00250477e-05] [ 5.01788143e-05 -9.08990483e-05 4.92074442e-05] [-5.01788143e-05 -9.08990483e-05 -4.92074442e-05] [-5.01788143e-05 9.08990483e-05 -4.92074442e-05] [ 5.01788143e-05 9.08990483e-05 4.92074442e-05] [ 3.21131822e-05 9.98354314e-04 2.28719554e-04] [-3.21131822e-05 9.98354314e-04 -2.28719554e-04] [-3.21131822e-05 -9.98354314e-04 -2.28719554e-04] [ 3.21131822e-05 -9.98354314e-04 2.28719554e-04] [-5.68747319e-04 -4.99076733e-04 -6.19574073e-04] [ 5.68747319e-04 -4.99076733e-04 6.19574073e-04] [ 5.68747319e-04 4.99076733e-04 6.19574073e-04] [-5.68747319e-04 4.99076733e-04 -6.19574073e-04] [-2.60286158e-05 -1.89848452e-06 8.90287914e-06] [ 2.60286158e-05 -1.89848452e-06 -8.90287914e-06] [ 2.60286158e-05 1.89848452e-06 -8.90287914e-06] [-2.60286158e-05 1.89848452e-06 8.90287914e-06] [-5.41950684e-05 -1.51375276e-06 1.03175816e-05] [ 5.41950684e-05 -1.51375276e-06 -1.03175816e-05] [ 5.41950684e-05 1.51375276e-06 -1.03175816e-05] [-5.41950684e-05 1.51375276e-06 1.03175816e-05] [-8.73895083e-06 5.64733933e-05 -9.27542755e-06] [ 8.73895083e-06 5.64733933e-05 9.27542755e-06] [ 8.73895083e-06 -5.64733933e-05 9.27542755e-06] [-8.73895083e-06 -5.64733933e-05 -9.27542755e-06] [-1.51213062e-02 -2.40785227e-02 -1.01945788e-02] [ 1.51213062e-02 -2.40785227e-02 1.01945788e-02] [ 1.51213062e-02 2.40785227e-02 1.01945788e-02] [-1.51213062e-02 2.40785227e-02 -1.01945788e-02] [-1.31598412e-03 -1.49907201e-04 4.36731837e-03] [ 1.31598412e-03 -1.49907201e-04 -4.36731837e-03] [ 1.31598412e-03 1.49907201e-04 -4.36731837e-03] [-1.31598412e-03 1.49907201e-04 4.36731837e-03] [-4.23261341e-04 -4.92460415e-05 5.13115318e-03] [ 4.23261341e-04 -4.92460415e-05 -5.13115318e-03] [ 4.23261341e-04 4.92460415e-05 -5.13115318e-03] [-4.23261341e-04 4.92460415e-05 5.13115318e-03] [-9.66055911e-03 2.28883089e-02 -1.25632828e-02] [ 9.66055911e-03 2.28883089e-02 1.25632828e-02] [ 9.66055911e-03 -2.28883089e-02 1.25632828e-02] [-9.66055911e-03 -2.28883089e-02 -1.25632828e-02] [ 1.82958430e-03 -5.00790047e-04 4.79993200e-06] [-1.82958430e-03 -5.00790047e-04 -4.79993200e-06] [-1.82958430e-03 5.00790047e-04 -4.79993200e-06] [ 1.82958430e-03 5.00790047e-04 4.79993200e-06] [ 1.02403211e-04 -8.12345310e-05 -4.13607641e-04] [-1.02403211e-04 -8.12345310e-05 4.13607641e-04] [-1.02403211e-04 8.12345310e-05 4.13607641e-04] [ 1.02403211e-04 8.12345310e-05 -4.13607641e-04]] stress = [-5.77757516e-05 -4.43054789e-04 9.90786710e-05 -2.22013093e-23 -1.40165919e-04 -8.77694833e-23] energy per atom = -3.9672868837067643 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0