element(s): ['C', 'H', 'O'] AFLOW prototype label: A3B2C4_tP36_76_3a_2a_4a Parameter names: ['a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2717', '1.7709712', '0.82092583', '0.41854229', '0.073928004', '0.91934015', '0.31945899', '0.1867982', '0.11036204', '0.61241729', '0.13169148', '0.091391045', '0.76534671', '0.17836499', '0.265049', '0.59876925', '0.086361935', '0.66486674', '0.36134092', '0.018595557', '0.94207152', '0.58930949', '0.044932206', '0.86251691', '0.1622807', '0.24128077', '0.089186294', '0.44112091', '0.21674685'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.82092583 0.41854229 0.073928 ] [0.91934015 0.31945899 0.1867982 ] [0.11036204 0.61241729 0.13169148] [0.09139105 0.76534671 0.17836499] [0.265049 0.59876925 0.08636194] [0.66486674 0.36134092 0.01859556] [0.94207152 0.58930949 0.04493221] [0.86251691 0.1622807 0.24128077] [0.08918629 0.44112091 0.21674685]] spacegroup = 76 cell = [[6.2717, 0, 0], [0, 6.2717, 0], [0, 0, 11.107]] ========================================= Step Time Energy fmax BFGS: 0 11:24:50 -165.100197 39.0391 BFGS: 1 11:24:51 -185.680999 10.1119 BFGS: 2 11:24:52 -187.521868 13.2552 BFGS: 3 11:24:53 -187.493297 7.4053 BFGS: 4 11:24:54 -188.383725 3.8467 BFGS: 5 11:24:55 -188.989825 5.3919 BFGS: 6 11:24:55 -189.484426 3.1729 BFGS: 7 11:24:56 -187.123110 16.8990 BFGS: 8 11:24:58 -189.672619 2.9518 BFGS: 9 11:25:00 -187.168103 13.9174 BFGS: 10 11:25:00 -189.858994 1.0389 BFGS: 11 11:25:01 -189.905634 0.7019 BFGS: 12 11:25:01 -189.937671 0.4895 BFGS: 13 11:25:01 -189.957010 0.8267 BFGS: 14 11:25:02 -189.945720 0.8564 BFGS: 15 11:25:03 -189.957559 0.1796 BFGS: 16 11:25:03 -189.960938 0.1644 BFGS: 17 11:25:04 -189.970370 0.9654 BFGS: 18 11:25:05 -189.977457 0.5368 BFGS: 19 11:25:06 -189.971315 0.2103 BFGS: 20 11:25:07 -189.975919 0.2254 BFGS: 21 11:25:07 -190.000201 0.2754 BFGS: 22 11:25:09 -190.020285 0.5841 BFGS: 23 11:25:10 -190.043046 0.4525 BFGS: 24 11:25:11 -190.072252 0.3312 BFGS: 25 11:25:12 -190.091105 0.7147 BFGS: 26 11:25:13 -190.109810 0.6463 BFGS: 27 11:25:13 -190.103855 0.5175 BFGS: 28 11:25:14 -190.108639 0.2132 BFGS: 29 11:25:15 -190.110074 0.1232 BFGS: 30 11:25:15 -190.111497 0.1282 BFGS: 31 11:25:16 -190.118162 0.7750 BFGS: 32 11:25:17 -190.117981 0.4237 BFGS: 33 11:25:18 -190.113845 0.2431 BFGS: 34 11:25:19 -190.115626 0.2497 BFGS: 35 11:25:20 -190.129693 0.7457 BFGS: 36 11:25:20 -190.136810 0.5561 BFGS: 37 11:25:21 -190.127550 0.2457 BFGS: 38 11:25:22 -190.131899 0.1698 BFGS: 39 11:25:23 -190.145659 0.5389 BFGS: 40 11:25:24 -190.136994 0.0886 BFGS: 41 11:25:25 -190.137797 0.0825 BFGS: 42 11:25:26 -190.143114 0.4044 BFGS: 43 11:25:27 -190.139239 0.0890 BFGS: 44 11:25:28 -190.143282 0.3904 BFGS: 45 11:25:30 -190.141304 0.2240 BFGS: 46 11:25:30 -190.146395 0.3228 BFGS: 47 11:25:31 -190.145381 0.2157 BFGS: 48 11:25:32 -190.147834 0.1211 BFGS: 49 11:25:33 -190.157602 0.5350 BFGS: 50 11:25:34 -190.162263 0.6356 BFGS: 51 11:25:34 -190.166325 0.7201 BFGS: 52 11:25:35 -190.167804 0.3128 BFGS: 53 11:25:35 -190.176759 0.7645 BFGS: 54 11:25:36 -190.178051 0.3524 BFGS: 55 11:25:37 -190.183363 0.3579 BFGS: 56 11:25:38 -190.192137 0.7716 BFGS: 57 11:25:39 -190.198885 0.7490 BFGS: 58 11:25:39 -190.204208 0.7206 BFGS: 59 11:25:40 -190.212489 0.6818 BFGS: 60 11:25:41 -190.218255 0.6455 BFGS: 61 11:25:41 -190.222719 0.5619 BFGS: 62 11:25:42 -190.225914 0.5354 BFGS: 63 11:25:43 -190.227652 0.4987 BFGS: 64 11:25:43 -190.228626 0.4953 BFGS: 65 11:25:44 -190.224367 0.3671 BFGS: 66 11:25:45 -190.220643 0.1623 BFGS: 67 11:25:45 -190.218871 0.0862 BFGS: 68 11:25:47 -190.222802 0.4247 BFGS: 69 11:25:47 -190.221004 0.0960 BFGS: 70 11:25:49 -190.221231 0.0513 BFGS: 71 11:25:50 -190.219234 0.0409 BFGS: 72 11:25:51 -190.223032 0.3924 BFGS: 73 11:25:52 -190.219056 0.1104 BFGS: 74 11:25:54 -190.221276 0.0497 BFGS: 75 11:25:56 -190.219337 0.0459 BFGS: 76 11:25:57 -190.219411 0.0471 BFGS: 77 11:26:00 -190.221399 0.0594 BFGS: 78 11:26:01 -190.224953 0.4176 BFGS: 79 11:26:02 -190.219069 0.4450 BFGS: 80 11:26:04 -190.219258 0.0504 BFGS: 81 11:26:06 -190.221579 0.0508 BFGS: 82 11:26:07 -190.221364 0.0445 BFGS: 83 11:26:08 -190.219146 0.0477 BFGS: 84 11:26:09 -190.219360 0.0435 BFGS: 85 11:26:10 -190.224964 0.4241 BFGS: 86 11:26:12 -190.221327 0.0446 BFGS: 87 11:26:13 -190.222754 0.4009 BFGS: 88 11:26:14 -190.219373 0.0451 BFGS: 89 11:26:14 -190.228478 0.4511 BFGS: 90 11:26:15 -190.221305 0.0459 BFGS: 91 11:26:16 -190.222640 0.3990 BFGS: 92 11:26:16 -190.219367 0.0454 BFGS: 93 11:26:17 -190.224849 0.3847 BFGS: 94 11:26:19 -190.221315 0.0473 BFGS: 95 11:26:21 -190.222210 0.3982 BFGS: 96 11:26:22 -190.219363 0.0456 BFGS: 97 11:26:24 -190.221047 0.0555 BFGS: 98 11:26:25 -190.221701 0.0469 BFGS: 99 11:26:26 -190.219143 0.0495 BFGS: 100 11:26:27 -190.219439 0.0446 BFGS: 101 11:26:27 -190.224865 0.3836 BFGS: 102 11:26:28 -190.221694 0.0481 BFGS: 103 11:26:29 -190.222379 0.3984 BFGS: 104 11:26:30 -190.219442 0.0451 BFGS: 105 11:26:31 -190.224606 0.4180 BFGS: 106 11:26:32 -190.221678 0.0463 BFGS: 107 11:26:32 -190.218729 0.0495 BFGS: 108 11:26:34 -190.219466 0.0447 BFGS: 109 11:26:35 -190.224670 0.3845 BFGS: 110 11:26:36 -190.221682 0.0478 BFGS: 111 11:26:37 -190.222386 0.3955 BFGS: 112 11:26:38 -190.219477 0.0452 BFGS: 113 11:26:39 -190.224383 0.3805 BFGS: 114 11:26:40 -190.221749 0.0476 BFGS: 115 11:26:42 -190.219454 0.0464 BFGS: 116 11:26:44 -190.221438 0.0463 BFGS: 117 11:26:46 -190.219520 0.0448 BFGS: 118 11:26:47 -190.225125 0.3859 BFGS: 119 11:26:49 -190.221459 0.0471 BFGS: 120 11:26:51 -190.219533 0.0460 BFGS: 121 11:26:52 -190.225148 0.4166 BFGS: 122 11:26:53 -190.221492 0.0444 BFGS: 123 11:26:53 -190.221530 0.0429 BFGS: 124 11:26:54 -190.218976 0.0497 BFGS: 125 11:26:55 -190.221224 0.0465 BFGS: 126 11:26:56 -190.219223 0.0483 BFGS: 127 11:26:57 -190.221243 0.0469 BFGS: 128 11:26:58 -190.221252 0.0467 BFGS: 129 11:26:59 -190.219273 0.0422 BFGS: 130 11:27:01 -190.217362 0.0518 BFGS: 131 11:27:02 -190.226843 0.4556 BFGS: 132 11:27:03 -190.223405 0.4096 BFGS: 133 11:27:04 -190.221381 0.0396 BFGS: 134 11:27:05 -190.219361 0.0398 BFGS: 135 11:27:06 -190.221453 0.0388 BFGS: 136 11:27:08 -190.221520 0.0381 BFGS: 137 11:27:08 -190.228402 0.4573 BFGS: 138 11:27:09 -190.227228 0.4693 BFGS: 139 11:27:10 -190.227373 0.4609 BFGS: 140 11:27:11 -190.225777 0.3886 BFGS: 141 11:27:12 -190.227586 0.4572 BFGS: 142 11:27:13 -190.229640 0.4623 BFGS: 143 11:27:14 -190.229691 0.4637 BFGS: 144 11:27:15 -190.229860 0.4679 BFGS: 145 11:27:17 -190.229961 0.4647 BFGS: 146 11:27:17 -190.220578 0.0707 BFGS: 147 11:27:18 -190.226537 0.4136 BFGS: 148 11:27:19 -190.230293 0.4659 BFGS: 149 11:27:19 -190.230475 0.4584 BFGS: 150 11:27:20 -190.227068 0.4027 BFGS: 151 11:27:20 -190.227674 0.4058 BFGS: 152 11:27:21 -190.228068 0.4059 BFGS: 153 11:27:23 -190.228282 0.3928 BFGS: 154 11:27:24 -190.225132 0.0765 BFGS: 155 11:27:25 -190.228998 0.4003 BFGS: 156 11:27:26 -190.229436 0.4205 BFGS: 157 11:27:27 -190.226756 0.0912 BFGS: 158 11:27:29 -190.227142 0.1163 BFGS: 159 11:27:30 -190.231635 0.5553 BFGS: 160 11:27:32 -190.230949 0.5130 BFGS: 161 11:27:33 -190.227116 0.1309 BFGS: 162 11:27:34 -190.227363 0.1298 BFGS: 163 11:27:36 -190.231302 0.5217 BFGS: 164 11:27:36 -190.227595 0.1408 BFGS: 165 11:27:38 -190.227696 0.1477 BFGS: 166 11:27:39 -190.227976 0.1704 BFGS: 167 11:27:40 -190.231384 0.5776 BFGS: 168 11:27:40 -190.231827 0.5342 BFGS: 169 11:27:41 -190.228213 0.1649 BFGS: 170 11:27:42 -190.228409 0.1687 BFGS: 171 11:27:43 -190.228805 0.1824 BFGS: 172 11:27:44 -190.229157 0.1948 BFGS: 173 11:27:46 -190.229474 0.2068 BFGS: 174 11:27:46 -190.227746 0.2172 BFGS: 175 11:27:48 -190.227896 0.2108 BFGS: 176 11:27:49 -190.228305 0.1882 BFGS: 177 11:27:50 -190.228494 0.1743 BFGS: 178 11:27:51 -190.226901 0.1544 BFGS: 179 11:27:53 -190.229120 0.1533 BFGS: 180 11:27:54 -190.229328 0.1566 BFGS: 181 11:27:55 -190.229534 0.1609 BFGS: 182 11:27:56 -190.230294 0.1491 BFGS: 183 11:27:56 -190.230697 0.1209 BFGS: 184 11:27:57 -190.230992 0.0718 BFGS: 185 11:27:58 -190.231116 0.0498 BFGS: 186 11:27:59 -190.231150 0.0394 BFGS: 187 11:28:00 -190.231170 0.0363 BFGS: 188 11:28:02 -190.231206 0.0419 BFGS: 189 11:28:03 -190.231234 0.0460 BFGS: 190 11:28:04 -190.231266 0.0489 BFGS: 191 11:28:05 -190.231303 0.0498 BFGS: 192 11:28:07 -190.231366 0.0507 BFGS: 193 11:28:08 -190.231086 0.0510 BFGS: 194 11:28:08 -190.232314 0.4179 BFGS: 195 11:28:09 -190.228598 0.0901 BFGS: 196 11:28:10 -190.231541 0.0339 BFGS: 197 11:28:11 -190.229371 0.0530 BFGS: 198 11:28:12 -190.231349 0.0430 BFGS: 199 11:28:13 -190.231419 0.0396 BFGS: 200 11:28:14 -190.229541 0.0448 BFGS: 201 11:28:15 -190.229688 0.0445 BFGS: 202 11:28:17 -190.231961 0.0342 BFGS: 203 11:28:18 -190.232632 0.0375 BFGS: 204 11:28:19 -190.233590 0.4332 BFGS: 205 11:28:20 -190.230442 0.0405 BFGS: 206 11:28:23 -190.233048 0.0356 BFGS: 207 11:28:24 -190.233415 0.0328 BFGS: 208 11:28:25 -190.231470 0.0607 BFGS: 209 11:28:28 -190.234041 0.0627 BFGS: 210 11:28:30 -190.234080 0.0658 BFGS: 211 11:28:31 -190.234130 0.0622 BFGS: 212 11:28:32 -190.234160 0.0654 BFGS: 213 11:28:33 -190.234144 0.0644 BFGS: 214 11:28:35 -190.234161 0.0645 BFGS: 215 11:28:37 -190.234189 0.0656 BFGS: 216 11:28:37 -190.234212 0.0664 BFGS: 217 11:28:40 -190.234250 0.0687 BFGS: 218 11:28:41 -190.234287 0.0721 BFGS: 219 11:28:42 -190.234327 0.0769 BFGS: 220 11:28:43 -190.234368 0.0820 BFGS: 221 11:28:45 -190.234418 0.0867 BFGS: 222 11:28:45 -190.234485 0.0904 BFGS: 223 11:28:47 -190.234586 0.0919 BFGS: 224 11:28:48 -190.234742 0.0896 BFGS: 225 11:28:48 -190.242332 0.4814 BFGS: 226 11:28:49 -190.234942 0.0572 BFGS: 227 11:28:50 -190.235026 0.0590 BFGS: 228 11:28:51 -190.238789 0.4006 BFGS: 229 11:28:53 -190.235148 0.0873 BFGS: 230 11:28:54 -190.235201 0.0726 BFGS: 231 11:28:56 -190.239487 0.3952 BFGS: 232 11:28:56 -190.235303 0.0687 BFGS: 233 11:28:57 -190.238926 0.3788 BFGS: 234 11:28:58 -190.235299 0.0743 BFGS: 235 11:28:59 -190.238987 0.3663 BFGS: 236 11:29:01 -190.235335 0.0774 BFGS: 237 11:29:02 -190.239011 0.3534 BFGS: 238 11:29:03 -190.239172 0.5070 BFGS: 239 11:29:05 -190.235346 0.0914 BFGS: 240 11:29:06 -190.235386 0.0828 BFGS: 241 11:29:07 -190.242757 0.5021 BFGS: 242 11:29:08 -190.239200 0.3986 BFGS: 243 11:29:09 -190.239375 0.3918 BFGS: 244 11:29:10 -190.237237 0.3933 BFGS: 245 11:29:11 -190.239777 0.3909 BFGS: 246 11:29:13 -190.239970 0.4007 BFGS: 247 11:29:14 -190.244610 0.4795 BFGS: 248 11:29:16 -190.241005 0.3713 BFGS: 249 11:29:18 -190.241027 0.3770 BFGS: 250 11:29:19 -190.245050 0.4981 BFGS: 251 11:29:21 -190.241025 0.3833 BFGS: 252 11:29:21 -190.241442 0.4168 BFGS: 253 11:29:22 -190.241453 0.4167 BFGS: 254 11:29:23 -190.241456 0.4126 BFGS: 255 11:29:24 -190.241108 0.4085 BFGS: 256 11:29:25 -190.242692 0.5066 BFGS: 257 11:29:26 -190.240845 0.3535 BFGS: 258 11:29:27 -190.240945 0.3440 BFGS: 259 11:29:27 -190.234321 0.1658 BFGS: 260 11:29:28 -190.237116 0.1282 BFGS: 261 11:29:30 -190.246473 0.5611 BFGS: 262 11:29:30 -190.241202 0.3496 BFGS: 263 11:29:32 -190.237122 0.1423 BFGS: 264 11:29:33 -190.237531 0.1235 BFGS: 265 11:29:34 -190.246423 0.6457 BFGS: 266 11:29:35 -190.245018 0.5085 BFGS: 267 11:29:36 -190.234772 0.1572 BFGS: 268 11:29:37 -190.237411 0.1307 BFGS: 269 11:29:38 -190.246134 0.5712 BFGS: 270 11:29:39 -190.237877 0.1035 BFGS: 271 11:29:41 -190.245136 0.5078 BFGS: 272 11:29:41 -190.238012 0.0989 BFGS: 273 11:29:43 -190.241744 0.5058 BFGS: 274 11:29:44 -190.243886 0.4888 BFGS: 275 11:29:46 -190.243341 0.5009 BFGS: 276 11:29:47 -190.237628 0.1368 BFGS: 277 11:29:48 -190.238287 0.1195 BFGS: 278 11:29:50 -190.244680 0.6621 BFGS: 279 11:29:52 -190.241912 0.3551 BFGS: 280 11:29:53 -190.238029 0.1204 BFGS: 281 11:29:54 -190.238255 0.1081 BFGS: 282 11:29:55 -190.242175 0.7244 BFGS: 283 11:29:56 -190.243361 0.5034 BFGS: 284 11:29:58 -190.238175 0.1308 BFGS: 285 11:29:59 -190.238193 0.1128 BFGS: 286 11:30:00 -190.242867 0.7012 BFGS: 287 11:30:02 -190.243552 0.4968 BFGS: 288 11:30:03 -190.238069 0.1401 BFGS: 289 11:30:04 -190.238546 0.1147 BFGS: 290 11:30:06 -190.243951 0.6737 BFGS: 291 11:30:07 -190.242083 0.3644 BFGS: 292 11:30:08 -190.238189 0.1247 BFGS: 293 11:30:10 -190.238443 0.1074 BFGS: 294 11:30:11 -190.243159 0.7064 BFGS: 295 11:30:12 -190.243509 0.4989 BFGS: 296 11:30:14 -190.238157 0.1425 BFGS: 297 11:30:15 -190.238251 0.1139 BFGS: 298 11:30:16 -190.242679 0.7288 BFGS: 299 11:30:18 -190.240094 0.3700 BFGS: 300 11:30:20 -190.238434 0.1330 BFGS: 301 11:30:21 -190.238407 0.1095 BFGS: 302 11:30:23 -190.242774 0.7333 BFGS: 303 11:30:25 -190.240062 0.3791 BFGS: 304 11:30:26 -190.238501 0.1324 BFGS: 305 11:30:28 -190.238493 0.1084 BFGS: 306 11:30:29 -190.243252 0.7236 BFGS: 307 11:30:29 -190.243716 0.4956 BFGS: 308 11:30:31 -190.238096 0.1496 BFGS: 309 11:30:33 -190.238690 0.1150 BFGS: 310 11:30:34 -190.244310 0.6757 BFGS: 311 11:30:35 -190.242300 0.3663 BFGS: 312 11:30:36 -190.238315 0.1252 BFGS: 313 11:30:37 -190.238587 0.1044 BFGS: 314 11:30:38 -190.244378 0.6823 BFGS: 315 11:30:39 -190.240122 0.3843 BFGS: 316 11:30:40 -190.238594 0.1339 BFGS: 317 11:30:40 -190.238590 0.1064 BFGS: 318 11:30:41 -190.243900 0.7065 BFGS: 319 11:30:42 -190.240166 0.3845 BFGS: 320 11:30:43 -190.238592 0.1368 BFGS: 321 11:30:44 -190.238612 0.1072 BFGS: 322 11:30:45 -190.244237 0.6970 BFGS: 323 11:30:47 -190.240203 0.3844 BFGS: 324 11:30:48 -190.238596 0.1378 BFGS: 325 11:30:49 -190.238633 0.1078 BFGS: 326 11:30:49 -190.244148 0.6899 BFGS: 327 11:30:51 -190.240233 0.3849 BFGS: 328 11:30:52 -190.238590 0.1405 BFGS: 329 11:30:53 -190.238651 0.1082 BFGS: 330 11:30:55 -190.244435 0.6803 BFGS: 331 11:30:57 -190.240267 0.3847 BFGS: 332 11:30:57 -190.238595 0.1414 BFGS: 333 11:30:58 -190.239072 0.1082 BFGS: 334 11:30:59 -190.244279 0.6526 BFGS: 335 11:30:59 -190.240330 0.3816 BFGS: 336 11:31:00 -190.238610 0.1406 BFGS: 337 11:31:02 -190.239084 0.1085 BFGS: 338 11:31:04 -190.244572 0.5279 BFGS: 339 11:31:05 -190.240302 0.3888 BFGS: 340 11:31:06 -190.238260 0.1599 BFGS: 341 11:31:07 -190.239023 0.1095 BFGS: 342 11:31:08 -190.243438 0.5543 BFGS: 343 11:31:09 -190.242464 0.3806 BFGS: 344 11:31:10 -190.238930 0.1321 BFGS: 345 11:31:11 -190.238857 0.1006 BFGS: 346 11:31:12 -190.244055 0.5692 BFGS: 347 11:31:15 -190.240272 0.3938 BFGS: 348 11:31:15 -190.238492 0.1524 BFGS: 349 11:31:16 -190.238731 0.1120 BFGS: 350 11:31:17 -190.244096 0.5773 BFGS: 351 11:31:18 -190.240394 0.3852 BFGS: 352 11:31:19 -190.238441 0.1564 BFGS: 353 11:31:20 -190.239110 0.1135 BFGS: 354 11:31:20 -190.240189 0.5548 BFGS: 355 11:31:21 -190.240439 0.3850 BFGS: 356 11:31:22 -190.238154 0.1788 BFGS: 357 11:31:23 -190.239054 0.1129 BFGS: 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0.0690 BFGS: 3949 12:12:36 -190.271779 0.0688 BFGS: 3950 12:12:36 -190.275381 0.3769 BFGS: 3951 12:12:36 -190.275433 0.3587 BFGS: 3952 12:12:36 -190.271694 0.1053 BFGS: 3953 12:12:37 -190.271748 0.0865 BFGS: 3954 12:12:37 -190.275393 0.3776 BFGS: 3955 12:12:37 -190.271766 0.0758 BFGS: 3956 12:12:37 -190.271773 0.0704 BFGS: 3957 12:12:38 -190.275401 0.3767 BFGS: 3958 12:12:38 -190.271776 0.0671 BFGS: 3959 12:12:39 -190.271777 0.0650 BFGS: 3960 12:12:39 -190.275395 0.3777 BFGS: 3961 12:12:39 -190.271778 0.0636 BFGS: 3962 12:12:40 -190.271779 0.0627 BFGS: 3963 12:12:40 -190.275364 0.3815 BFGS: 3964 12:12:41 -190.275436 0.3615 BFGS: 3965 12:12:41 -190.271670 0.1002 BFGS: 3966 12:12:41 -190.271734 0.0838 BFGS: 3967 12:12:42 -190.275375 0.3823 BFGS: 3968 12:12:42 -190.271757 0.0740 BFGS: 3969 12:12:42 -190.271766 0.0687 BFGS: 3970 12:12:42 -190.275379 0.3822 BFGS: 3971 12:12:43 -190.271771 0.0654 BFGS: 3972 12:12:43 -190.271773 0.0632 BFGS: 3973 12:12:43 -190.275361 0.3837 BFGS: 3974 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0.3825 BFGS: 4000 12:12:53 -190.275429 0.3611 BFGS: 4001 12:12:53 -190.271670 0.1088 BFGS: 4002 12:12:54 -190.271732 0.0894 BFGS: 4003 12:12:54 -190.275387 0.3806 BFGS: 4004 12:12:54 -190.271757 0.0770 BFGS: 4005 12:12:55 -190.271767 0.0708 BFGS: 4006 12:12:55 -190.275399 0.3795 BFGS: 4007 12:12:55 -190.271771 0.0671 BFGS: 4008 12:12:56 -190.271773 0.0647 BFGS: 4009 12:12:56 -190.275374 0.3836 BFGS: 4010 12:12:56 -190.271775 0.0629 BFGS: 4011 12:12:57 -190.271777 0.0617 BFGS: 4012 12:12:57 -190.275280 0.3936 BFGS: 4013 12:12:57 -190.271779 0.0604 BFGS: 4014 12:12:57 -190.275423 0.3685 BFGS: 4015 12:12:58 -190.275437 0.3614 BFGS: 4016 12:12:58 -190.271654 0.0993 BFGS: 4017 12:12:58 -190.271710 0.0852 BFGS: 4018 12:12:59 -190.275312 0.3934 BFGS: 4019 12:12:59 -190.271740 0.0744 BFGS: 4020 12:13:00 -190.271754 0.0682 BFGS: 4021 12:13:00 -190.275309 0.3943 BFGS: 4022 12:13:00 -190.271762 0.0642 BFGS: 4023 12:13:01 -190.271767 0.0615 BFGS: 4024 12:13:01 -190.275224 0.4003 BFGS: 4025 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12:39:40 -190.275388 0.3973 BFGS: 9942 12:39:41 -190.271175 0.0843 BFGS: 9943 12:39:41 -190.271307 0.0722 BFGS: 9944 12:39:41 -190.278066 0.6715 BFGS: 9945 12:39:41 -190.271392 0.0641 BFGS: 9946 12:39:41 -190.271462 0.0576 BFGS: 9947 12:39:42 -190.274897 0.7634 BFGS: 9948 12:39:42 -190.271528 0.0513 BFGS: 9949 12:39:42 -190.271586 0.0459 BFGS: 9950 12:39:42 -190.268774 0.8675 BFGS: 9951 12:39:42 -190.271646 0.0404 BFGS: 9952 12:39:42 -190.271698 0.0370 BFGS: 9953 12:39:42 -190.256614 1.0465 BFGS: 9954 12:39:43 -190.275402 0.3955 BFGS: 9955 12:39:43 -190.271188 0.0860 BFGS: 9956 12:39:43 -190.271316 0.0735 BFGS: 9957 12:39:43 -190.278258 0.6739 BFGS: 9958 12:39:44 -190.271400 0.0650 BFGS: 9959 12:39:44 -190.271469 0.0581 BFGS: 9960 12:39:44 -190.275546 0.7609 BFGS: 9961 12:39:44 -190.271534 0.0514 BFGS: 9962 12:39:45 -190.271590 0.0458 BFGS: 9963 12:39:45 -190.270191 0.8562 BFGS: 9964 12:39:45 -190.271648 0.0400 BFGS: 9965 12:39:45 -190.271698 0.0370 BFGS: 9966 12:39:46 -190.260274 1.0115 BFGS: 9967 12:39:46 -190.275413 0.3898 BFGS: 9968 12:39:46 -190.271213 0.0863 BFGS: 9969 12:39:47 -190.271334 0.0737 BFGS: 9970 12:39:47 -190.278324 0.6788 BFGS: 9971 12:39:47 -190.271416 0.0649 BFGS: 9972 12:39:47 -190.271483 0.0577 BFGS: 9973 12:39:48 -190.275984 0.7613 BFGS: 9974 12:39:48 -190.271546 0.0509 BFGS: 9975 12:39:48 -190.271600 0.0450 BFGS: 9976 12:39:48 -190.271195 0.8495 BFGS: 9977 12:39:48 -190.271655 0.0390 BFGS: 9978 12:39:49 -190.271703 0.0370 BFGS: 9979 12:39:49 -190.262475 0.9884 BFGS: 9980 12:39:49 -190.275390 0.3989 BFGS: 9981 12:39:49 -190.271203 0.0885 BFGS: 9982 12:39:50 -190.271327 0.0759 BFGS: 9983 12:39:50 -190.278606 0.6760 BFGS: 9984 12:39:50 -190.271410 0.0667 BFGS: 9985 12:39:50 -190.271478 0.0592 BFGS: 9986 12:39:51 -190.275456 0.7482 BFGS: 9987 12:39:51 -190.271544 0.0517 BFGS: 9988 12:39:51 -190.271599 0.0453 BFGS: 9989 12:39:51 -190.272653 0.8320 BFGS: 9990 12:39:51 -190.271652 0.0392 BFGS: 9991 12:39:52 -190.271698 0.0370 BFGS: 9992 12:39:52 -190.265537 0.9518 BFGS: 9993 12:39:52 -190.271748 0.0369 BFGS: 9994 12:39:52 -190.275127 0.4211 BFGS: 9995 12:39:53 -190.275394 0.3985 BFGS: 9996 12:39:53 -190.270649 0.1456 BFGS: 9997 12:39:53 -190.271014 0.1107 BFGS: 9998 12:39:53 -190.275611 0.4997 BFGS: 9999 12:39:53 -190.271238 0.0871 BFGS: 10000 12:39:54 -190.271379 0.0715 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.06704098912511218 eV/Angstrom Maximum stress component: 0.001422790693481285 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.79064684 0.43672279 0.07442849] [0.20935316 0.56327721 0.57442849] [0.56327721 0.79064684 0.32442849] [0.43672279 0.20935316 0.82442849] [0.91460722 0.27108675 0.16069332] [0.08539278 0.72891325 0.66069332] [0.72891325 0.91460722 0.41069332] [0.27108675 0.08539278 0.91069332] [0.1276445 0.61988862 0.14709245] [0.8723555 0.38011138 0.64709245] [0.38011138 0.1276445 0.39709245] [0.61988862 0.8723555 0.89709245] [0.09832475 0.74769333 0.21537442] [0.90167525 0.25230667 0.71537442] [0.25230667 0.09832475 0.46537442] [0.74769333 0.90167525 0.96537442] [0.29530218 0.66409174 0.1110186 ] [0.70469782 0.33590826 0.6110186 ] [0.33590826 0.29530218 0.3610186 ] [0.66409174 0.70469782 0.8610186 ] [0.59561431 0.39643846 0.02762284] [0.40438569 0.60356154 0.52762284] [0.60356154 0.59561431 0.27762284] [0.39643846 0.40438569 0.77762284] [0.94079297 0.62959019 0.05953887] [0.05920703 0.37040981 0.55953887] [0.37040981 0.94079297 0.30953887] [0.62959019 0.05920703 0.80953887] [0.84157354 0.07007049 0.18588003] [0.15842646 0.92992951 0.68588003] [0.92992951 0.84157354 0.43588003] [0.07007049 0.15842646 0.93588003] [0.12043508 0.38512989 0.19705066] [0.87956492 0.61487011 0.69705066] [0.61487011 0.12043508 0.44705066] [0.38512989 0.87956492 0.94705066]] cellpar = Cell([[5.825626445572197, 2.192376436508599e-16, -1.0147176034645169e-31], [-2.1923764365086702e-16, 5.825626445572196, 5.887436085155071e-17], [7.034813426491072e-32, 1.1742420605069893e-16, 11.487534372112037]]) forces = [[ 0.02720414 0.00652301 0.01343461] [-0.02720414 -0.00652301 0.01343461] [-0.00652301 0.02720414 0.01343461] [ 0.00652301 -0.02720414 0.01343461] [ 0.01198202 -0.02420779 0.02069496] [-0.01198202 0.02420779 0.02069496] [ 0.02420779 0.01198202 0.02069496] [-0.02420779 -0.01198202 0.02069496] [ 0.02852934 0.03493292 0.00884535] [-0.02852934 -0.03493292 0.00884535] [-0.03493292 0.02852934 0.00884535] [ 0.03493292 -0.02852934 0.00884535] [-0.00074273 0.00310833 0.00335861] [ 0.00074273 -0.00310833 0.00335861] [-0.00310833 -0.00074273 0.00335861] [ 0.00310833 0.00074273 0.00335861] [ 0.00407673 0.00103181 -0.00173992] [-0.00407673 -0.00103181 -0.00173992] [-0.00103181 0.00407673 -0.00173992] [ 0.00103181 -0.00407673 -0.00173992] [-0.06704099 -0.01393529 -0.0316465 ] [ 0.06704099 0.01393529 -0.0316465 ] [ 0.01393529 -0.06704099 -0.0316465 ] [-0.01393529 0.06704099 -0.0316465 ] [-0.00499619 0.03173924 -0.03098504] [ 0.00499619 -0.03173924 -0.03098504] [-0.03173924 -0.00499619 -0.03098504] [ 0.03173924 0.00499619 -0.03098504] [-0.00123441 -0.00432156 0.00130209] [ 0.00123441 0.00432156 0.00130209] [ 0.00432156 -0.00123441 0.00130209] [-0.00432156 0.00123441 0.00130209] [ 0.00221044 -0.03485763 0.01673584] [-0.00221044 0.03485763 0.01673584] [ 0.03485763 0.00221044 0.01673584] [-0.03485763 -0.00221044 0.01673584]] stress = [-1.42279069e-03 -1.42279069e-03 -8.23090668e-04 2.11423638e-20 -1.08863756e-35 -9.29764038e-32] energy per atom = -5.201645594836683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0