element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', '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: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 09:44:53 -884.585726 7.433604 BFGS: 1 09:44:53 -898.654468 5.213198 BFGS: 2 09:44:54 -899.955499 12.530706 BFGS: 3 09:44:54 -900.159209 7.450019 BFGS: 4 09:44:55 -903.115421 5.293676 BFGS: 5 09:44:56 -903.635828 6.602590 BFGS: 6 09:44:57 -904.201606 3.230277 BFGS: 7 09:44:59 -904.535819 3.994142 BFGS: 8 09:45:00 -905.249190 4.437979 BFGS: 9 09:45:02 -905.506577 1.958027 BFGS: 10 09:45:03 -905.615346 1.547092 BFGS: 11 09:45:05 -905.648933 1.711394 BFGS: 12 09:45:06 -905.744751 1.212252 BFGS: 13 09:45:07 -905.733132 1.207414 BFGS: 14 09:45:09 -905.829798 0.519216 BFGS: 15 09:45:10 -905.837860 0.634031 BFGS: 16 09:45:11 -905.857262 0.260122 BFGS: 17 09:45:12 -905.860086 0.211269 BFGS: 18 09:45:13 -905.865602 0.069159 BFGS: 19 09:45:15 -905.867526 0.080220 BFGS: 20 09:45:16 -905.871724 0.088066 BFGS: 21 09:45:17 -905.882243 0.116106 BFGS: 22 09:45:18 -905.884748 0.091102 BFGS: 23 09:45:19 -905.886342 0.093598 BFGS: 24 09:45:20 -905.888281 0.093917 BFGS: 25 09:45:21 -905.890768 0.100610 BFGS: 26 09:45:22 -905.892463 0.108654 BFGS: 27 09:45:24 -905.893158 0.105446 BFGS: 28 09:45:25 -905.894041 0.104033 BFGS: 29 09:45:26 -905.895767 0.099196 BFGS: 30 09:45:27 -905.899540 0.090919 BFGS: 31 09:45:28 -905.903615 0.090768 BFGS: 32 09:45:30 -905.907587 0.093553 BFGS: 33 09:45:31 -905.911556 0.098496 BFGS: 34 09:45:32 -905.915606 0.103186 BFGS: 35 09:45:33 -905.919791 0.107326 BFGS: 36 09:45:33 -905.924124 0.110704 BFGS: 37 09:45:34 -905.928594 0.113430 BFGS: 38 09:45:36 -905.933181 0.115600 BFGS: 39 09:45:36 -905.937863 0.117318 BFGS: 40 09:45:38 -905.942620 0.118668 BFGS: 41 09:45:39 -905.947436 0.119719 BFGS: 42 09:45:40 -905.952294 0.120526 BFGS: 43 09:45:40 -905.957182 0.121131 BFGS: 44 09:45:42 -905.962090 0.121571 BFGS: 45 09:45:43 -905.967007 0.121875 BFGS: 46 09:45:44 -905.971928 0.122065 BFGS: 47 09:45:45 -905.976844 0.122160 BFGS: 48 09:45:46 -905.981756 0.122542 BFGS: 49 09:45:48 -905.986649 0.123345 BFGS: 50 09:45:49 -905.991529 0.123813 BFGS: 51 09:45:49 -905.996388 0.124018 BFGS: 52 09:45:50 -906.001220 0.124026 BFGS: 53 09:45:51 -906.006029 0.123849 BFGS: 54 09:45:52 -906.010763 0.123456 BFGS: 55 09:45:54 -906.015506 0.123055 BFGS: 56 09:45:56 -906.020219 0.122470 BFGS: 57 09:45:58 -906.024893 0.121743 BFGS: 58 09:45:59 -906.029527 0.120888 BFGS: 59 09:46:01 -906.034117 0.119919 BFGS: 60 09:46:02 -906.038663 0.119280 BFGS: 61 09:46:02 -906.043162 0.118900 BFGS: 62 09:46:04 -906.047613 0.118512 BFGS: 63 09:46:05 -906.052015 0.118117 BFGS: 64 09:46:06 -906.056366 0.117716 BFGS: 65 09:46:07 -906.060665 0.117309 BFGS: 66 09:46:08 -906.064909 0.116899 BFGS: 67 09:46:09 -906.069099 0.116484 BFGS: 68 09:46:10 -906.073233 0.116066 BFGS: 69 09:46:11 -906.077309 0.115645 BFGS: 70 09:46:12 -906.081327 0.115221 BFGS: 71 09:46:13 -906.085284 0.114795 BFGS: 72 09:46:14 -906.089181 0.114368 BFGS: 73 09:46:15 -906.093016 0.113940 BFGS: 74 09:46:16 -906.096788 0.113510 BFGS: 75 09:46:17 -906.100496 0.113080 BFGS: 76 09:46:19 -906.104140 0.112649 BFGS: 77 09:46:20 -906.107718 0.112218 BFGS: 78 09:46:21 -906.111231 0.111787 BFGS: 79 09:46:21 -906.114677 0.111356 BFGS: 80 09:46:23 -906.118055 0.110926 BFGS: 81 09:46:24 -906.121366 0.110496 BFGS: 82 09:46:25 -906.124609 0.110067 BFGS: 83 09:46:27 -906.127783 0.109639 BFGS: 84 09:46:28 -906.130889 0.109213 BFGS: 85 09:46:28 -906.133926 0.108787 BFGS: 86 09:46:29 -906.136895 0.108363 BFGS: 87 09:46:30 -906.139794 0.107941 BFGS: 88 09:46:31 -906.142625 0.107598 BFGS: 89 09:46:31 -906.145387 0.109579 BFGS: 90 09:46:32 -906.148081 0.111550 BFGS: 91 09:46:33 -906.150715 0.113606 BFGS: 92 09:46:34 -906.153298 0.115309 BFGS: 93 09:46:35 -906.155802 0.117315 BFGS: 94 09:46:36 -906.158235 0.119194 BFGS: 95 09:46:37 -906.160602 0.121109 BFGS: 96 09:46:38 -906.162902 0.122998 BFGS: 97 09:46:39 -906.165139 0.124934 BFGS: 98 09:46:40 -906.167302 0.126856 BFGS: 99 09:46:40 -906.169421 0.128788 BFGS: 100 09:46:40 -906.171479 0.130643 BFGS: 101 09:46:41 -906.173476 0.132469 BFGS: 102 09:46:42 -906.175415 0.134276 BFGS: 103 09:46:43 -906.177297 0.136070 BFGS: 104 09:46:44 -906.179125 0.137853 BFGS: 105 09:46:45 -906.180900 0.139624 BFGS: 106 09:46:46 -906.182625 0.141383 BFGS: 107 09:46:47 -906.184302 0.143130 BFGS: 108 09:46:48 -906.185932 0.144864 BFGS: 109 09:46:49 -906.187520 0.146584 BFGS: 110 09:46:50 -906.189067 0.148290 BFGS: 111 09:46:51 -906.190577 0.149980 BFGS: 112 09:46:52 -906.192051 0.151655 BFGS: 113 09:46:53 -906.193493 0.153314 BFGS: 114 09:46:54 -906.194906 0.154957 BFGS: 115 09:46:54 -906.196294 0.156582 BFGS: 116 09:46:55 -906.197658 0.158190 BFGS: 117 09:46:56 -906.199003 0.159779 BFGS: 118 09:46:57 -906.200331 0.161351 BFGS: 119 09:46:57 -906.201646 0.162904 BFGS: 120 09:46:58 -906.202952 0.164438 BFGS: 121 09:46:59 -906.204252 0.165953 BFGS: 122 09:47:00 -906.205548 0.167449 BFGS: 123 09:47:00 -906.206844 0.168925 BFGS: 124 09:47:01 -906.208144 0.170381 BFGS: 125 09:47:01 -906.209450 0.171818 BFGS: 126 09:47:02 -906.210765 0.173235 BFGS: 127 09:47:02 -906.212092 0.174633 BFGS: 128 09:47:03 -906.213434 0.176010 BFGS: 129 09:47:04 -906.214793 0.177368 BFGS: 130 09:47:05 -906.216172 0.178706 BFGS: 131 09:47:05 -906.217573 0.180025 BFGS: 132 09:47:06 -906.218998 0.181324 BFGS: 133 09:47:07 -906.220448 0.182604 BFGS: 134 09:47:07 -906.221926 0.183865 BFGS: 135 09:47:08 -906.223432 0.185107 BFGS: 136 09:47:09 -906.224969 0.186330 BFGS: 137 09:47:09 -906.226537 0.187535 BFGS: 138 09:47:10 -906.228138 0.188722 BFGS: 139 09:47:10 -906.229771 0.189891 BFGS: 140 09:47:11 -906.231439 0.191042 BFGS: 141 09:47:11 -906.233142 0.192176 BFGS: 142 09:47:12 -906.234879 0.193293 BFGS: 143 09:47:12 -906.236652 0.194393 BFGS: 144 09:47:13 -906.238461 0.195476 BFGS: 145 09:47:15 -906.240306 0.196544 BFGS: 146 09:47:16 -906.242187 0.197595 BFGS: 147 09:47:18 -906.244105 0.198630 BFGS: 148 09:47:19 -906.246058 0.199651 BFGS: 149 09:47:20 -906.248048 0.200655 BFGS: 150 09:47:21 -906.250074 0.201646 BFGS: 151 09:47:22 -906.252136 0.202621 BFGS: 152 09:47:23 -906.254233 0.203582 BFGS: 153 09:47:24 -906.256365 0.204530 BFGS: 154 09:47:25 -906.258533 0.205463 BFGS: 155 09:47:26 -906.260736 0.206383 BFGS: 156 09:47:27 -906.262973 0.207289 BFGS: 157 09:47:28 -906.265244 0.208183 BFGS: 158 09:47:28 -906.267549 0.209063 BFGS: 159 09:47:29 -906.269888 0.209932 BFGS: 160 09:47:30 -906.272259 0.210787 BFGS: 161 09:47:31 -906.274663 0.211631 BFGS: 162 09:47:32 -906.277099 0.212463 BFGS: 163 09:47:32 -906.279567 0.213283 BFGS: 164 09:47:33 -906.282067 0.214092 BFGS: 165 09:47:34 -906.284597 0.214889 BFGS: 166 09:47:34 -906.287158 0.215676 BFGS: 167 09:47:35 -906.289749 0.216451 BFGS: 168 09:47:36 -906.292370 0.217216 BFGS: 169 09:47:37 -906.295020 0.217970 BFGS: 170 09:47:38 -906.297699 0.218714 BFGS: 171 09:47:38 -906.300406 0.219448 BFGS: 172 09:47:40 -906.303141 0.220172 BFGS: 173 09:47:41 -906.305905 0.220886 BFGS: 174 09:47:41 -906.308695 0.221590 BFGS: 175 09:47:42 -906.311513 0.222285 BFGS: 176 09:47:43 -906.314357 0.222971 BFGS: 177 09:47:44 -906.317227 0.223647 BFGS: 178 09:47:44 -906.320123 0.224314 BFGS: 179 09:47:45 -906.323044 0.224973 BFGS: 180 09:47:46 -906.325991 0.225622 BFGS: 181 09:47:46 -906.328962 0.226263 BFGS: 182 09:47:47 -906.331958 0.226895 BFGS: 183 09:47:47 -906.334977 0.227518 BFGS: 184 09:47:48 -906.338021 0.228134 BFGS: 185 09:47:49 -906.341088 0.228741 BFGS: 186 09:47:50 -906.344178 0.229339 BFGS: 187 09:47:51 -906.347291 0.229930 BFGS: 188 09:47:52 -906.350426 0.230513 BFGS: 189 09:47:53 -906.353584 0.231088 BFGS: 190 09:47:53 -906.356764 0.231655 BFGS: 191 09:47:54 -906.359965 0.232214 BFGS: 192 09:47:55 -906.363188 0.232766 BFGS: 193 09:47:56 -906.366432 0.233310 BFGS: 194 09:47:56 -906.369697 0.233847 BFGS: 195 09:47:57 -906.372983 0.234376 BFGS: 196 09:47:58 -906.376289 0.234898 BFGS: 197 09:47:59 -906.379615 0.235412 BFGS: 198 09:47:59 -906.382961 0.235920 BFGS: 199 09:48:00 -906.386327 0.236420 BFGS: 200 09:48:01 -906.389712 0.236913 BFGS: 201 09:48:01 -906.393117 0.237399 BFGS: 202 09:48:02 -906.396541 0.237878 BFGS: 203 09:48:03 -906.399984 0.238350 BFGS: 204 09:48:04 -906.403445 0.238815 BFGS: 205 09:48:04 -906.406926 0.239273 BFGS: 206 09:48:05 -906.410424 0.239724 BFGS: 207 09:48:06 -906.413941 0.240169 BFGS: 208 09:48:06 -906.417475 0.240606 BFGS: 209 09:48:07 -906.421028 0.241037 BFGS: 210 09:48:08 -906.424598 0.241462 BFGS: 211 09:48:08 -906.428185 0.241879 BFGS: 212 09:48:09 -906.431790 0.242290 BFGS: 213 09:48:09 -906.435412 0.242695 BFGS: 214 09:48:10 -906.439052 0.243092 BFGS: 215 09:48:10 -906.442708 0.243483 BFGS: 216 09:48:11 -906.446381 0.243868 BFGS: 217 09:48:12 -906.450070 0.244246 BFGS: 218 09:48:13 -906.453776 0.244618 BFGS: 219 09:48:14 -906.457499 0.244983 BFGS: 220 09:48:14 -906.461237 0.245341 BFGS: 221 09:48:15 -906.464992 0.245693 BFGS: 222 09:48:15 -906.468763 0.246038 BFGS: 223 09:48:16 -906.472550 0.246377 BFGS: 224 09:48:17 -906.476353 0.246710 BFGS: 225 09:48:17 -906.480171 0.247036 BFGS: 226 09:48:18 -906.484005 0.247355 BFGS: 227 09:48:19 -906.487854 0.247669 BFGS: 228 09:48:19 -906.491719 0.247975 BFGS: 229 09:48:20 -906.495599 0.248275 BFGS: 230 09:48:20 -906.499495 0.248569 BFGS: 231 09:48:21 -906.503405 0.248856 BFGS: 232 09:48:22 -906.507331 0.249137 BFGS: 233 09:48:23 -906.511271 0.249411 BFGS: 234 09:48:23 -906.515226 0.249679 BFGS: 235 09:48:24 -906.519197 0.249940 BFGS: 236 09:48:25 -906.523181 0.250195 BFGS: 237 09:48:25 -906.527181 0.250443 BFGS: 238 09:48:26 -906.531195 0.250684 BFGS: 239 09:48:27 -906.535224 0.250919 BFGS: 240 09:48:27 -906.539267 0.251148 BFGS: 241 09:48:28 -906.543324 0.251370 BFGS: 242 09:48:29 -906.547396 0.251585 BFGS: 243 09:48:29 -906.551482 0.251793 BFGS: 244 09:48:30 -906.555582 0.251995 BFGS: 245 09:48:30 -906.559696 0.252190 BFGS: 246 09:48:31 -906.563825 0.252379 BFGS: 247 09:48:31 -906.567967 0.252560 BFGS: 248 09:48:32 -906.572123 0.252735 BFGS: 249 09:48:33 -906.576294 0.252903 BFGS: 250 09:48:34 -906.580478 0.253064 BFGS: 251 09:48:34 -906.584676 0.253219 BFGS: 252 09:48:35 -906.588888 0.253366 BFGS: 253 09:48:36 -906.593113 0.253507 BFGS: 254 09:48:37 -906.597352 0.253640 BFGS: 255 09:48:38 -906.601605 0.253767 BFGS: 256 09:48:38 -906.605872 0.253887 BFGS: 257 09:48:39 -906.610152 0.253999 BFGS: 258 09:48:39 -906.614445 0.254104 BFGS: 259 09:48:40 -906.618752 0.254203 BFGS: 260 09:48:40 -906.623073 0.254294 BFGS: 261 09:48:41 -906.627406 0.254377 BFGS: 262 09:48:41 -906.631754 0.254454 BFGS: 263 09:48:42 -906.636114 0.254523 BFGS: 264 09:48:42 -906.640488 0.254585 BFGS: 265 09:48:43 -906.644876 0.254639 BFGS: 266 09:48:43 -906.649276 0.254686 BFGS: 267 09:48:43 -906.653690 0.254725 BFGS: 268 09:48:44 -906.658117 0.254757 BFGS: 269 09:48:44 -906.662557 0.254781 BFGS: 270 09:48:45 -906.667011 0.254797 BFGS: 271 09:48:45 -906.671478 0.254806 BFGS: 272 09:48:45 -906.675957 0.254806 BFGS: 273 09:48:46 -906.680450 0.254799 BFGS: 274 09:48:47 -906.684956 0.254784 BFGS: 275 09:48:48 -906.689475 0.254761 BFGS: 276 09:48:48 -906.694008 0.254730 BFGS: 277 09:48:49 -906.698553 0.254691 BFGS: 278 09:48:50 -906.703111 0.254644 BFGS: 279 09:48:51 -906.707682 0.254588 BFGS: 280 09:48:51 -906.712267 0.254524 BFGS: 281 09:48:52 -906.716864 0.254452 BFGS: 282 09:48:52 -906.721474 0.254371 BFGS: 283 09:48:53 -906.726098 0.254282 BFGS: 284 09:48:54 -906.730734 0.254184 BFGS: 285 09:48:54 -906.735384 0.254077 BFGS: 286 09:48:55 -906.740046 0.253962 BFGS: 287 09:48:55 -906.744721 0.253837 BFGS: 288 09:48:56 -906.749409 0.253704 BFGS: 289 09:48:56 -906.754111 0.253562 BFGS: 290 09:48:57 -906.758825 0.253410 BFGS: 291 09:48:57 -906.763552 0.253250 BFGS: 292 09:48:58 -906.768292 0.253080 BFGS: 293 09:48:59 -906.773045 0.252901 BFGS: 294 09:49:00 -906.777811 0.252712 BFGS: 295 09:49:00 -906.782591 0.252514 BFGS: 296 09:49:01 -906.787383 0.252306 BFGS: 297 09:49:01 -906.792188 0.252088 BFGS: 298 09:49:02 -906.797006 0.251860 BFGS: 299 09:49:02 -906.801837 0.251623 BFGS: 300 09:49:03 -906.806681 0.251375 BFGS: 301 09:49:03 -906.811538 0.251117 BFGS: 302 09:49:04 -906.816408 0.250849 BFGS: 303 09:49:04 -906.821291 0.250570 BFGS: 304 09:49:05 -906.826188 0.250281 BFGS: 305 09:49:05 -906.831097 0.249981 BFGS: 306 09:49:06 -906.836019 0.249670 BFGS: 307 09:49:06 -906.840955 0.249349 BFGS: 308 09:49:07 -906.845904 0.249016 BFGS: 309 09:49:07 -906.850865 0.248672 BFGS: 310 09:49:08 -906.855840 0.248317 BFGS: 311 09:49:09 -906.860829 0.247951 BFGS: 312 09:49:09 -906.865830 0.247573 BFGS: 313 09:49:10 -906.870845 0.247183 BFGS: 314 09:49:10 -906.875872 0.246781 BFGS: 315 09:49:11 -906.880914 0.246367 BFGS: 316 09:49:11 -906.885968 0.245942 BFGS: 317 09:49:12 -906.891036 0.245503 BFGS: 318 09:49:12 -906.896117 0.245053 BFGS: 319 09:49:13 -906.901212 0.244589 BFGS: 320 09:49:13 -906.906320 0.244113 BFGS: 321 09:49:14 -906.911441 0.243624 BFGS: 322 09:49:14 -906.916577 0.243121 BFGS: 323 09:49:15 -906.921725 0.242606 BFGS: 324 09:49:15 -906.926887 0.242076 BFGS: 325 09:49:16 -906.932063 0.241533 BFGS: 326 09:49:16 -906.937253 0.240976 BFGS: 327 09:49:17 -906.942456 0.240405 BFGS: 328 09:49:17 -906.947673 0.239820 BFGS: 329 09:49:18 -906.952904 0.239220 BFGS: 330 09:49:19 -906.958148 0.238605 BFGS: 331 09:49:19 -906.963407 0.237975 BFGS: 332 09:49:19 -906.968679 0.237331 BFGS: 333 09:49:20 -906.973966 0.236670 BFGS: 334 09:49:20 -906.979267 0.235994 BFGS: 335 09:49:21 -906.984581 0.235302 BFGS: 336 09:49:21 -906.989910 0.234594 BFGS: 337 09:49:22 -906.995254 0.233869 BFGS: 338 09:49:22 -907.000611 0.233127 BFGS: 339 09:49:23 -907.005983 0.232369 BFGS: 340 09:49:23 -907.011369 0.231593 BFGS: 341 09:49:24 -907.016770 0.230800 BFGS: 342 09:49:25 -907.022186 0.229988 BFGS: 343 09:49:25 -907.027616 0.229159 BFGS: 344 09:49:26 -907.033061 0.228310 BFGS: 345 09:49:26 -907.038521 0.227443 BFGS: 346 09:49:26 -907.043996 0.226557 BFGS: 347 09:49:27 -907.049486 0.225651 BFGS: 348 09:49:28 -907.054991 0.224726 BFGS: 349 09:49:28 -907.060511 0.223779 BFGS: 350 09:49:29 -907.066047 0.222812 BFGS: 351 09:49:29 -907.071598 0.221824 BFGS: 352 09:49:30 -907.077165 0.220815 BFGS: 353 09:49:30 -907.082747 0.219783 BFGS: 354 09:49:31 -907.088345 0.218729 BFGS: 355 09:49:32 -907.093959 0.217652 BFGS: 356 09:49:32 -907.099590 0.216551 BFGS: 357 09:49:33 -907.105236 0.215427 BFGS: 358 09:49:33 -907.110899 0.214278 BFGS: 359 09:49:33 -907.116578 0.213103 BFGS: 360 09:49:34 -907.122275 0.211904 BFGS: 361 09:49:35 -907.127987 0.210678 BFGS: 362 09:49:35 -907.133717 0.209425 BFGS: 363 09:49:36 -907.139465 0.208145 BFGS: 364 09:49:36 -907.145229 0.206836 BFGS: 365 09:49:36 -907.151012 0.205499 BFGS: 366 09:49:37 -907.156812 0.204131 BFGS: 367 09:49:37 -907.162630 0.202734 BFGS: 368 09:49:38 -907.168467 0.201305 BFGS: 369 09:49:38 -907.174322 0.199843 BFGS: 370 09:49:39 -907.180196 0.198349 BFGS: 371 09:49:39 -907.186089 0.196820 BFGS: 372 09:49:40 -907.192002 0.195257 BFGS: 373 09:49:40 -907.197934 0.193657 BFGS: 374 09:49:41 -907.203887 0.192019 BFGS: 375 09:49:41 -907.209860 0.190343 BFGS: 376 09:49:42 -907.215854 0.188627 BFGS: 377 09:49:43 -907.221870 0.186869 BFGS: 378 09:49:43 -907.227907 0.185068 BFGS: 379 09:49:44 -907.233966 0.183222 BFGS: 380 09:49:44 -907.240049 0.181330 BFGS: 381 09:49:45 -907.246154 0.179389 BFGS: 382 09:49:45 -907.252284 0.177397 BFGS: 383 09:49:46 -907.258438 0.175353 BFGS: 384 09:49:47 -907.264618 0.173253 BFGS: 385 09:49:47 -907.270823 0.171094 BFGS: 386 09:49:48 -907.277056 0.168874 BFGS: 387 09:49:48 -907.283316 0.166588 BFGS: 388 09:49:49 -907.289605 0.164234 BFGS: 389 09:49:50 -907.295924 0.161805 BFGS: 390 09:49:50 -907.302274 0.159298 BFGS: 391 09:49:51 -907.308657 0.156705 BFGS: 392 09:49:52 -907.315073 0.154021 BFGS: 393 09:49:52 -907.321524 0.151605 BFGS: 394 09:49:53 -907.328012 0.153451 BFGS: 395 09:49:54 -907.334540 0.155337 BFGS: 396 09:49:54 -907.341108 0.157267 BFGS: 397 09:49:55 -907.347720 0.159250 BFGS: 398 09:49:55 -907.354378 0.161294 BFGS: 399 09:49:56 -907.361082 0.163669 BFGS: 400 09:49:57 -907.367840 0.165765 BFGS: 401 09:49:57 -907.374650 0.168149 BFGS: 402 09:49:58 -907.381537 0.170434 BFGS: 403 09:49:58 -907.388464 0.173155 BFGS: 404 09:49:59 -907.395322 0.175587 BFGS: 405 09:49:59 -907.401775 0.178494 BFGS: 406 09:50:00 -907.407789 0.180687 BFGS: 407 09:50:00 -907.413469 0.183606 BFGS: 408 09:50:01 -907.418759 0.185403 BFGS: 409 09:50:02 -907.423793 0.188327 BFGS: 410 09:50:03 -907.428482 0.189545 BFGS: 411 09:50:03 -907.432994 0.192483 BFGS: 412 09:50:04 -907.437201 0.192987 BFGS: 413 09:50:04 -907.441307 0.195890 BFGS: 414 09:50:05 -907.445148 0.195728 BFGS: 415 09:50:05 -907.448948 0.198340 BFGS: 416 09:50:06 -907.452541 0.197801 BFGS: 417 09:50:06 -907.456129 0.199740 BFGS: 418 09:50:07 -907.459583 0.199083 BFGS: 419 09:50:07 -907.463057 0.200166 BFGS: 420 09:50:08 -907.466470 0.199398 BFGS: 421 09:50:08 -907.469929 0.199649 BFGS: 422 09:50:08 -907.473389 0.198630 BFGS: 423 09:50:09 -907.476917 0.198158 BFGS: 424 09:50:09 -907.480503 0.196789 BFGS: 425 09:50:10 -907.484153 0.195925 BFGS: 426 09:50:11 -907.487377 0.193924 BFGS: 427 09:50:11 -907.490363 0.192414 BFGS: 428 09:50:12 -907.493120 0.190500 BFGS: 429 09:50:12 -907.495728 0.188713 BFGS: 430 09:50:13 -907.498206 0.186732 BFGS: 431 09:50:13 -907.500589 0.184775 BFGS: 432 09:50:14 -907.502887 0.182712 BFGS: 433 09:50:14 -907.505115 0.180633 BFGS: 434 09:50:15 -907.507278 0.178482 BFGS: 435 09:50:16 -907.509384 0.176298 BFGS: 436 09:50:16 -907.511434 0.174055 BFGS: 437 09:50:17 -907.513430 0.171769 BFGS: 438 09:50:17 -907.515375 0.169427 BFGS: 439 09:50:18 -907.517268 0.167034 BFGS: 440 09:50:18 -907.519110 0.164091 BFGS: 441 09:50:19 -907.520914 0.161881 BFGS: 442 09:50:19 -907.522644 0.159178 BFGS: 443 09:50:20 -907.524331 0.156598 BFGS: 444 09:50:20 -907.525966 0.153841 BFGS: 445 09:50:21 -907.527557 0.151075 BFGS: 446 09:50:22 -907.529104 0.148175 BFGS: 447 09:50:23 -907.530615 0.145192 BFGS: 448 09:50:24 -907.532099 0.142059 BFGS: 449 09:50:25 -907.533571 0.138777 BFGS: 450 09:50:25 -907.535052 0.135289 BFGS: 451 09:50:26 -907.536576 0.131552 BFGS: 452 09:50:26 -907.538192 0.127475 BFGS: 453 09:50:27 -907.539981 0.122934 BFGS: 454 09:50:27 -907.542082 0.117695 BFGS: 455 09:50:28 -907.544572 0.111800 BFGS: 456 09:50:28 -907.547226 0.106171 BFGS: 457 09:50:29 -907.550186 0.100816 BFGS: 458 09:50:29 -907.553533 0.095734 BFGS: 459 09:50:29 -907.557300 0.090911 BFGS: 460 09:50:29 -907.561488 0.086332 BFGS: 461 09:50:30 -907.566079 0.082006 BFGS: 462 09:50:30 -907.571045 0.077910 BFGS: 463 09:50:30 -907.576354 0.073943 BFGS: 464 09:50:31 -907.581972 0.070177 BFGS: 465 09:50:31 -907.587535 0.070723 BFGS: 466 09:50:32 -907.592823 0.071261 BFGS: 467 09:50:32 -907.597959 0.071761 BFGS: 468 09:50:33 -907.602889 0.071678 BFGS: 469 09:50:33 -907.607708 0.071578 BFGS: 470 09:50:33 -907.612423 0.071223 BFGS: 471 09:50:34 -907.617053 0.070787 BFGS: 472 09:50:34 -907.621607 0.070250 BFGS: 473 09:50:35 -907.626087 0.069592 BFGS: 474 09:50:35 -907.630499 0.068826 BFGS: 475 09:50:36 -907.634845 0.067960 BFGS: 476 09:50:36 -907.639126 0.067004 BFGS: 477 09:50:36 -907.643342 0.065962 BFGS: 478 09:50:37 -907.647493 0.064843 BFGS: 479 09:50:38 -907.651577 0.063650 BFGS: 480 09:50:39 -907.655592 0.062389 BFGS: 481 09:50:40 -907.659536 0.061063 BFGS: 482 09:50:41 -907.663407 0.059676 BFGS: 483 09:50:41 -907.667203 0.058232 BFGS: 484 09:50:42 -907.670920 0.056733 BFGS: 485 09:50:43 -907.674555 0.055183 BFGS: 486 09:50:43 -907.678106 0.053582 BFGS: 487 09:50:45 -907.681569 0.051935 BFGS: 488 09:50:46 -907.684941 0.050241 BFGS: 489 09:50:47 -907.688218 0.048503 BFGS: 490 09:50:48 -907.691398 0.046723 BFGS: 491 09:50:48 -907.694476 0.044900 BFGS: 492 09:50:49 -907.697449 0.043038 BFGS: 493 09:50:50 -907.700312 0.041135 BFGS: 494 09:50:51 -907.703064 0.039193 BFGS: 495 09:50:51 -907.705699 0.037213 BFGS: 496 09:50:52 -907.708213 0.035195 BFGS: 497 09:50:53 -907.710603 0.033138 BFGS: 498 09:50:54 -907.712863 0.031044 BFGS: 499 09:50:54 -907.714991 0.028911 BFGS: 500 09:50:56 -907.716981 0.026739 BFGS: 501 09:50:56 -907.718829 0.024527 BFGS: 502 09:50:56 -907.720529 0.022275 BFGS: 503 09:50:56 -907.722076 0.019980 BFGS: 504 09:50:57 -907.723464 0.017641 BFGS: 505 09:50:57 -907.724688 0.015254 BFGS: 506 09:50:57 -907.725739 0.012816 BFGS: 507 09:50:57 -907.726612 0.010778 BFGS: 508 09:50:58 -907.727295 0.008891 BFGS: 509 09:50:58 -907.727778 0.006852 BFGS: 510 09:50:58 -907.728043 0.004558 BFGS: 511 09:50:59 -907.728088 0.003038 BFGS: 512 09:50:59 -907.728093 0.002718 BFGS: 513 09:50:59 -907.728117 0.000956 BFGS: 514 09:50:59 -907.728119 0.000547 BFGS: 515 09:51:00 -907.728120 0.000299 BFGS: 516 09:51:00 -907.728120 0.000246 BFGS: 517 09:51:00 -907.728120 0.000297 BFGS: 518 09:51:00 -907.728120 0.000235 BFGS: 519 09:51:00 -907.728120 0.000104 BFGS: 520 09:51:01 -907.728120 0.000102 BFGS: 521 09:51:02 -907.728120 0.000192 BFGS: 522 09:51:02 -907.728120 0.000208 BFGS: 523 09:51:03 -907.728120 0.000124 BFGS: 524 09:51:04 -907.728120 0.000040 BFGS: 525 09:51:04 -907.728120 0.000039 BFGS: 526 09:51:05 -907.728120 0.000040 BFGS: 527 09:51:05 -907.728120 0.000024 BFGS: 528 09:51:06 -907.728120 0.000010 BFGS: 529 09:51:06 -907.728120 0.000009 BFGS: 530 09:51:06 -907.728120 0.000005 BFGS: 531 09:51:07 -907.728120 0.000003 BFGS: 532 09:51:07 -907.728120 0.000002 BFGS: 533 09:51:08 -907.728120 0.000002 BFGS: 534 09:51:08 -907.728120 0.000001 BFGS: 535 09:51:09 -907.728120 0.000000 BFGS: 536 09:51:09 -907.728120 0.000000 BFGS: 537 09:51:10 -907.728120 0.000000 BFGS: 538 09:51:10 -907.728120 0.000000 BFGS: 539 09:51:11 -907.728120 0.000000 BFGS: 540 09:51:11 -907.728120 0.000000 BFGS: 541 09:51:12 -907.728120 0.000000 BFGS: 542 09:51:12 -907.728120 0.000000 BFGS: 543 09:51:13 -907.728120 0.000000 Minimization converged after 543 steps. Maximum force component: 8.262842121939647e-09 eV/Angstrom Maximum stress component: 6.94773003083438e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.00868633e-35 5.88705703e-01 8.87324889e-02] [2.14322011e-35 4.11294297e-01 8.87324889e-02] [0.00000000e+00 5.88705703e-01 9.11267511e-01] [0.00000000e+00 4.11294297e-01 9.11267511e-01] [5.00000000e-01 8.87057032e-02 5.88732489e-01] [5.00000000e-01 9.11294297e-01 5.88732489e-01] [5.00000000e-01 8.87057032e-02 4.11267511e-01] [5.00000000e-01 9.11294297e-01 4.11267511e-01] [7.52018615e-01 9.20271126e-01 1.94349764e-16] [2.47981385e-01 7.97288742e-02 1.94349764e-16] [2.47981385e-01 9.20271126e-01 1.94349764e-16] [7.52018615e-01 7.97288742e-02 1.94349764e-16] [2.52018615e-01 4.20271126e-01 5.00000000e-01] [7.47981385e-01 5.79728874e-01 5.00000000e-01] [7.47981385e-01 4.20271126e-01 5.00000000e-01] [2.52018615e-01 5.79728874e-01 5.00000000e-01] [9.42876436e-01 0.00000000e+00 4.11078983e-01] [5.71235640e-02 0.00000000e+00 4.11078983e-01] [5.71235640e-02 0.00000000e+00 5.88921017e-01] [9.42876436e-01 0.00000000e+00 5.88921017e-01] [4.42876436e-01 5.00000000e-01 9.11078983e-01] [5.57123564e-01 5.00000000e-01 9.11078983e-01] [5.57123564e-01 5.00000000e-01 8.89210169e-02] [4.42876436e-01 5.00000000e-01 8.89210169e-02] [3.16629981e-01 4.19745625e-01 7.56043769e-01] [6.83370019e-01 5.80254375e-01 7.56043769e-01] [6.83370019e-01 4.19745625e-01 2.43956231e-01] [3.16629981e-01 5.80254375e-01 2.43956231e-01] [8.16629981e-01 9.19745625e-01 2.56043769e-01] [1.83370019e-01 8.02543750e-02 2.56043769e-01] [1.83370019e-01 9.19745625e-01 7.43956231e-01] [8.16629981e-01 8.02543750e-02 7.43956231e-01] [6.83370019e-01 5.80254375e-01 2.43956231e-01] [3.16629981e-01 4.19745625e-01 2.43956231e-01] [3.16629981e-01 5.80254375e-01 7.56043769e-01] [6.83370019e-01 4.19745625e-01 7.56043769e-01] [1.83370019e-01 8.02543750e-02 7.43956231e-01] [8.16629981e-01 9.19745625e-01 7.43956231e-01] [8.16629981e-01 8.02543750e-02 2.56043769e-01] [1.83370019e-01 9.19745625e-01 2.56043769e-01] [3.96780709e-01 3.70175742e-01 8.38911923e-01] [6.03219291e-01 6.29824258e-01 8.38911923e-01] [6.03219291e-01 3.70175742e-01 1.61088077e-01] [3.96780709e-01 6.29824258e-01 1.61088077e-01] [8.96780709e-01 8.70175742e-01 3.38911923e-01] [1.03219291e-01 1.29824258e-01 3.38911923e-01] [1.03219291e-01 8.70175742e-01 6.61088077e-01] [8.96780709e-01 1.29824258e-01 6.61088077e-01] [6.03219291e-01 6.29824258e-01 1.61088077e-01] [3.96780709e-01 3.70175742e-01 1.61088077e-01] [3.96780709e-01 6.29824258e-01 8.38911923e-01] [6.03219291e-01 3.70175742e-01 8.38911923e-01] [1.03219291e-01 1.29824258e-01 6.61088077e-01] [8.96780709e-01 8.70175742e-01 6.61088077e-01] [8.96780709e-01 1.29824258e-01 3.38911923e-01] [1.03219291e-01 8.70175742e-01 3.38911923e-01] [2.85041256e-01 3.40758322e-01 6.27220592e-01] [7.14958744e-01 6.59241678e-01 6.27220592e-01] [7.14958744e-01 3.40758322e-01 3.72779408e-01] [2.85041256e-01 6.59241678e-01 3.72779408e-01] [7.85041256e-01 8.40758322e-01 1.27220592e-01] [2.14958744e-01 1.59241678e-01 1.27220592e-01] [2.14958744e-01 8.40758322e-01 8.72779408e-01] [7.85041256e-01 1.59241678e-01 8.72779408e-01] [7.14958744e-01 6.59241678e-01 3.72779408e-01] [2.85041256e-01 3.40758322e-01 3.72779408e-01] [2.85041256e-01 6.59241678e-01 6.27220592e-01] [7.14958744e-01 3.40758322e-01 6.27220592e-01] [2.14958744e-01 1.59241678e-01 8.72779408e-01] [7.85041256e-01 8.40758322e-01 8.72779408e-01] [7.85041256e-01 1.59241678e-01 1.27220592e-01] [2.14958744e-01 8.40758322e-01 1.27220592e-01] [4.47714593e-01 2.43363056e-01 7.87774945e-01] [5.52285407e-01 7.56636944e-01 7.87774945e-01] [5.52285407e-01 2.43363056e-01 2.12225055e-01] [4.47714593e-01 7.56636944e-01 2.12225055e-01] [9.47714593e-01 7.43363056e-01 2.87774945e-01] [5.22854067e-02 2.56636944e-01 2.87774945e-01] [5.22854067e-02 7.43363056e-01 7.12225055e-01] [9.47714593e-01 2.56636944e-01 7.12225055e-01] [5.52285407e-01 7.56636944e-01 2.12225055e-01] [4.47714593e-01 2.43363056e-01 2.12225055e-01] [4.47714593e-01 7.56636944e-01 7.87774945e-01] [5.52285407e-01 2.43363056e-01 7.87774945e-01] [5.22854067e-02 2.56636944e-01 7.12225055e-01] [9.47714593e-01 7.43363056e-01 7.12225055e-01] [9.47714593e-01 2.56636944e-01 2.87774945e-01] [5.22854067e-02 7.43363056e-01 2.87774945e-01] [3.36494116e-01 2.11097956e-01 5.80082826e-01] [6.63505884e-01 7.88902044e-01 5.80082826e-01] [6.63505884e-01 2.11097956e-01 4.19917174e-01] [3.36494116e-01 7.88902044e-01 4.19917174e-01] [8.36494116e-01 7.11097956e-01 8.00828258e-02] [1.63505884e-01 2.88902044e-01 8.00828258e-02] [1.63505884e-01 7.11097956e-01 9.19917174e-01] [8.36494116e-01 2.88902044e-01 9.19917174e-01] [6.63505884e-01 7.88902044e-01 4.19917174e-01] [3.36494116e-01 2.11097956e-01 4.19917174e-01] [3.36494116e-01 7.88902044e-01 5.80082826e-01] [6.63505884e-01 2.11097956e-01 5.80082826e-01] [1.63505884e-01 2.88902044e-01 9.19917174e-01] [8.36494116e-01 7.11097956e-01 9.19917174e-01] [8.36494116e-01 2.88902044e-01 8.00828258e-02] [1.63505884e-01 7.11097956e-01 8.00828258e-02] [4.16906035e-01 1.60892296e-01 6.61976697e-01] [5.83093965e-01 8.39107704e-01 6.61976697e-01] [5.83093965e-01 1.60892296e-01 3.38023303e-01] [4.16906035e-01 8.39107704e-01 3.38023303e-01] [9.16906035e-01 6.60892296e-01 1.61976697e-01] [8.30939648e-02 3.39107704e-01 1.61976697e-01] [8.30939648e-02 6.60892296e-01 8.38023303e-01] [9.16906035e-01 3.39107704e-01 8.38023303e-01] [5.83093965e-01 8.39107704e-01 3.38023303e-01] [4.16906035e-01 1.60892296e-01 3.38023303e-01] [4.16906035e-01 8.39107704e-01 6.61976697e-01] [5.83093965e-01 1.60892296e-01 6.61976697e-01] [8.30939648e-02 3.39107704e-01 8.38023303e-01] [9.16906035e-01 6.60892296e-01 8.38023303e-01] [9.16906035e-01 3.39107704e-01 1.61976697e-01] [8.30939648e-02 6.60892296e-01 1.61976697e-01]] cellpar = Cell([[14.190126926973011, 0.0, 0.0], [0.0, 9.173837965232337, -1.7641557260110282e-33], [0.0, 2.243612623545292e-31, 9.197272959677711]]) forces = [[ 0.00000000e+00 -1.92561719e-09 3.87710727e-09] [ 0.00000000e+00 1.92561719e-09 3.87710727e-09] [ 0.00000000e+00 -1.92561719e-09 -3.87710727e-09] [ 0.00000000e+00 1.92561719e-09 -3.87710727e-09] [ 0.00000000e+00 -1.92561719e-09 3.87710727e-09] [ 0.00000000e+00 1.92561719e-09 3.87710727e-09] [ 0.00000000e+00 -1.92561719e-09 -3.87710727e-09] [ 0.00000000e+00 1.92561719e-09 -3.87710727e-09] [ 2.66171235e-09 8.55342007e-10 -1.64484756e-43] [-2.66171235e-09 -8.55342007e-10 1.64484756e-43] [-2.66171235e-09 8.55342007e-10 -1.64484756e-43] [ 2.66171235e-09 -8.55342007e-10 1.64484756e-43] [ 2.66171235e-09 8.55342007e-10 -1.64484756e-43] [-2.66171235e-09 -8.55342007e-10 1.64484756e-43] [-2.66171235e-09 8.55342007e-10 -1.64484756e-43] [ 2.66171235e-09 -8.55342007e-10 1.64484756e-43] [ 8.26284212e-09 -5.61116327e-41 -2.30019210e-09] [-8.26284212e-09 -5.61116327e-41 -2.30019210e-09] [-8.26284212e-09 5.61116327e-41 2.30019210e-09] [ 8.26284212e-09 5.61116327e-41 2.30019210e-09] [ 8.26284212e-09 -5.61116327e-41 -2.30019210e-09] [-8.26284212e-09 -5.61116327e-41 -2.30019210e-09] [-8.26284212e-09 5.61116327e-41 2.30019210e-09] [ 8.26284212e-09 5.61116327e-41 2.30019210e-09] [ 6.00843533e-10 1.71189342e-11 -1.76362312e-09] [-6.00843533e-10 -1.71189342e-11 -1.76362312e-09] [-6.00843533e-10 1.71189342e-11 1.76362312e-09] [ 6.00843533e-10 -1.71189342e-11 1.76362312e-09] [ 6.00843533e-10 1.71189342e-11 -1.76362312e-09] [-6.00843533e-10 -1.71189342e-11 -1.76362312e-09] [-6.00843533e-10 1.71189342e-11 1.76362312e-09] [ 6.00843533e-10 -1.71189342e-11 1.76362312e-09] [-6.00843533e-10 -1.71189342e-11 1.76362312e-09] [ 6.00843533e-10 1.71189342e-11 1.76362312e-09] [ 6.00843533e-10 -1.71189342e-11 -1.76362312e-09] [-6.00843533e-10 1.71189342e-11 -1.76362312e-09] [-6.00843533e-10 -1.71189342e-11 1.76362312e-09] [ 6.00843533e-10 1.71189342e-11 1.76362312e-09] [ 6.00843533e-10 -1.71189342e-11 -1.76362312e-09] [-6.00843533e-10 1.71189342e-11 -1.76362312e-09] [-4.40772739e-09 -1.11534442e-10 -2.47753458e-09] [ 4.40772739e-09 1.11534442e-10 -2.47753458e-09] [ 4.40772739e-09 -1.11534442e-10 2.47753458e-09] [-4.40772739e-09 1.11534442e-10 2.47753458e-09] [-4.40772739e-09 -1.11534442e-10 -2.47753458e-09] [ 4.40772739e-09 1.11534442e-10 -2.47753458e-09] [ 4.40772739e-09 -1.11534442e-10 2.47753458e-09] [-4.40772739e-09 1.11534442e-10 2.47753458e-09] [ 4.40772739e-09 1.11534442e-10 2.47753458e-09] [-4.40772739e-09 -1.11534442e-10 2.47753458e-09] [-4.40772739e-09 1.11534442e-10 -2.47753458e-09] [ 4.40772739e-09 -1.11534442e-10 -2.47753458e-09] [ 4.40772739e-09 1.11534442e-10 2.47753458e-09] [-4.40772739e-09 -1.11534442e-10 2.47753458e-09] [-4.40772739e-09 1.11534442e-10 -2.47753458e-09] [ 4.40772739e-09 -1.11534442e-10 -2.47753458e-09] [ 2.45446320e-09 1.41335528e-09 -1.36404255e-09] [-2.45446320e-09 -1.41335528e-09 -1.36404255e-09] [-2.45446320e-09 1.41335528e-09 1.36404255e-09] [ 2.45446320e-09 -1.41335528e-09 1.36404255e-09] [ 2.45446320e-09 1.41335528e-09 -1.36404255e-09] [-2.45446320e-09 -1.41335528e-09 -1.36404255e-09] [-2.45446320e-09 1.41335528e-09 1.36404255e-09] [ 2.45446320e-09 -1.41335528e-09 1.36404255e-09] [-2.45446320e-09 -1.41335528e-09 1.36404255e-09] [ 2.45446320e-09 1.41335528e-09 1.36404255e-09] [ 2.45446320e-09 -1.41335528e-09 -1.36404255e-09] [-2.45446320e-09 1.41335528e-09 -1.36404255e-09] [-2.45446320e-09 -1.41335528e-09 1.36404255e-09] [ 2.45446320e-09 1.41335528e-09 1.36404255e-09] [ 2.45446320e-09 -1.41335528e-09 -1.36404255e-09] [-2.45446320e-09 1.41335528e-09 -1.36404255e-09] [ 1.54771567e-09 3.42942360e-10 2.06103935e-09] [-1.54771567e-09 -3.42942360e-10 2.06103935e-09] [-1.54771567e-09 3.42942360e-10 -2.06103935e-09] [ 1.54771567e-09 -3.42942360e-10 -2.06103935e-09] [ 1.54771567e-09 3.42942360e-10 2.06103935e-09] [-1.54771567e-09 -3.42942360e-10 2.06103935e-09] [-1.54771567e-09 3.42942360e-10 -2.06103935e-09] [ 1.54771567e-09 -3.42942360e-10 -2.06103935e-09] [-1.54771567e-09 -3.42942360e-10 -2.06103935e-09] [ 1.54771567e-09 3.42942360e-10 -2.06103935e-09] [ 1.54771567e-09 -3.42942360e-10 2.06103935e-09] [-1.54771567e-09 3.42942360e-10 2.06103935e-09] [-1.54771567e-09 -3.42942360e-10 -2.06103935e-09] [ 1.54771567e-09 3.42942360e-10 -2.06103935e-09] [ 1.54771567e-09 -3.42942360e-10 2.06103935e-09] [-1.54771567e-09 3.42942360e-10 2.06103935e-09] [-4.99571975e-09 3.51048023e-09 -4.24696036e-09] [ 4.99571975e-09 -3.51048023e-09 -4.24696036e-09] [ 4.99571975e-09 3.51048023e-09 4.24696036e-09] [-4.99571975e-09 -3.51048023e-09 4.24696036e-09] [-4.99571975e-09 3.51048023e-09 -4.24696036e-09] [ 4.99571975e-09 -3.51048023e-09 -4.24696036e-09] [ 4.99571975e-09 3.51048023e-09 4.24696036e-09] [-4.99571975e-09 -3.51048023e-09 4.24696036e-09] [ 4.99571975e-09 -3.51048023e-09 4.24696036e-09] [-4.99571975e-09 3.51048023e-09 4.24696036e-09] [-4.99571975e-09 -3.51048023e-09 -4.24696036e-09] [ 4.99571975e-09 3.51048023e-09 -4.24696036e-09] [ 4.99571975e-09 -3.51048023e-09 4.24696036e-09] [-4.99571975e-09 3.51048023e-09 4.24696036e-09] [-4.99571975e-09 -3.51048023e-09 -4.24696036e-09] [ 4.99571975e-09 3.51048023e-09 -4.24696036e-09] [-3.05285572e-09 3.07564253e-09 2.70277315e-09] [ 3.05285572e-09 -3.07564253e-09 2.70277315e-09] [ 3.05285572e-09 3.07564253e-09 -2.70277315e-09] [-3.05285572e-09 -3.07564253e-09 -2.70277315e-09] [-3.05285572e-09 3.07564253e-09 2.70277315e-09] [ 3.05285572e-09 -3.07564253e-09 2.70277315e-09] [ 3.05285572e-09 3.07564253e-09 -2.70277315e-09] [-3.05285572e-09 -3.07564253e-09 -2.70277315e-09] [ 3.05285572e-09 -3.07564253e-09 -2.70277315e-09] [-3.05285572e-09 3.07564253e-09 -2.70277315e-09] [-3.05285572e-09 -3.07564253e-09 2.70277315e-09] [ 3.05285572e-09 3.07564253e-09 2.70277315e-09] [ 3.05285572e-09 -3.07564253e-09 -2.70277315e-09] [-3.05285572e-09 3.07564253e-09 -2.70277315e-09] [-3.05285572e-09 -3.07564253e-09 2.70277315e-09] [ 3.05285572e-09 3.07564253e-09 2.70277315e-09]] stress = [-6.94773003e-11 2.67775565e-11 2.05286645e-11 -9.34954105e-33 0.00000000e+00 0.00000000e+00] energy per atom = -7.46672474651656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0