element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 16:10:59 -1439.405154 8.067217 BFGS: 1 16:11:01 -1474.378568 6.908114 BFGS: 2 16:11:03 -1475.545265 8.113903 BFGS: 3 16:11:05 -1479.891433 6.829075 BFGS: 4 16:11:08 -1481.607192 7.549702 BFGS: 5 16:11:10 -1488.001768 4.853155 BFGS: 6 16:11:13 -1484.560144 5.243155 BFGS: 7 16:11:15 -1489.479835 3.068655 BFGS: 8 16:11:16 -1482.166405 6.408520 BFGS: 9 16:11:17 -1491.662670 3.943641 BFGS: 10 16:11:18 -1482.312239 4.266892 BFGS: 11 16:11:19 -1489.322186 2.912958 BFGS: 12 16:11:21 -1477.188816 7.339744 BFGS: 13 16:11:23 -1492.257860 2.537437 BFGS: 14 16:11:25 -1486.686760 4.555842 BFGS: 15 16:11:27 -1491.344438 2.702344 BFGS: 16 16:11:28 -1480.649726 8.159213 BFGS: 17 16:11:29 -1490.804188 6.369315 BFGS: 18 16:11:30 -1486.282737 5.001806 BFGS: 19 16:11:31 -1490.396994 2.576075 BFGS: 20 16:11:33 -1486.666606 6.067322 BFGS: 21 16:11:35 -1492.808168 2.512274 BFGS: 22 16:11:36 -1492.596921 4.330999 BFGS: 23 16:11:37 -1493.209505 0.701761 BFGS: 24 16:11:38 -1493.257432 0.364666 BFGS: 25 16:11:39 -1493.345500 0.700291 BFGS: 26 16:11:40 -1493.492665 1.220768 BFGS: 27 16:11:40 -1493.654980 1.395606 BFGS: 28 16:11:41 -1493.778986 0.653514 BFGS: 29 16:11:42 -1493.829633 0.207711 BFGS: 30 16:11:43 -1493.842985 0.157888 BFGS: 31 16:11:44 -1493.852232 0.166333 BFGS: 32 16:11:45 -1493.858620 0.155558 BFGS: 33 16:11:46 -1493.863490 0.151981 BFGS: 34 16:11:47 -1493.868515 0.188759 BFGS: 35 16:11:48 -1493.875651 0.203196 BFGS: 36 16:11:49 -1493.886725 0.215714 BFGS: 37 16:11:49 -1493.897985 0.200519 BFGS: 38 16:11:50 -1493.909983 0.170139 BFGS: 39 16:11:51 -1493.922865 0.153931 BFGS: 40 16:11:51 -1493.936396 0.203890 BFGS: 41 16:11:52 -1493.950326 0.227665 BFGS: 42 16:11:53 -1493.964362 0.234542 BFGS: 43 16:11:54 -1493.978443 0.232672 BFGS: 44 16:11:55 -1493.992491 0.225851 BFGS: 45 16:11:55 -1494.006466 0.216761 BFGS: 46 16:11:56 -1494.020315 0.206453 BFGS: 47 16:11:57 -1494.033993 0.195709 BFGS: 48 16:11:58 -1494.047454 0.184803 BFGS: 49 16:11:59 -1494.060653 0.173952 BFGS: 50 16:12:00 -1494.073548 0.163221 BFGS: 51 16:12:01 -1494.086098 0.152663 BFGS: 52 16:12:02 -1494.098264 0.142284 BFGS: 53 16:12:02 -1494.110011 0.135615 BFGS: 54 16:12:02 -1494.121304 0.129447 BFGS: 55 16:12:03 -1494.132110 0.122888 BFGS: 56 16:12:04 -1494.142399 0.115995 BFGS: 57 16:12:06 -1494.152142 0.108815 BFGS: 58 16:12:07 -1494.161311 0.101381 BFGS: 59 16:12:08 -1494.169881 0.094798 BFGS: 60 16:12:08 -1494.177825 0.094099 BFGS: 61 16:12:09 -1494.185121 0.093435 BFGS: 62 16:12:10 -1494.191744 0.092805 BFGS: 63 16:12:11 -1494.197673 0.092207 BFGS: 64 16:12:12 -1494.202887 0.091635 BFGS: 65 16:12:13 -1494.207364 0.091082 BFGS: 66 16:12:14 -1494.211086 0.090534 BFGS: 67 16:12:15 -1494.214034 0.089964 BFGS: 68 16:12:15 -1494.216193 0.089320 BFGS: 69 16:12:17 -1494.217558 0.088464 BFGS: 70 16:12:19 -1494.218132 0.087197 BFGS: 71 16:12:20 -1494.218479 0.086094 BFGS: 72 16:12:20 -1494.219560 0.083389 BFGS: 73 16:12:21 -1494.220664 0.081883 BFGS: 74 16:12:22 -1494.221966 0.083058 BFGS: 75 16:12:23 -1494.223214 0.087468 BFGS: 76 16:12:23 -1494.225019 0.095067 BFGS: 77 16:12:24 -1494.228722 0.107452 BFGS: 78 16:12:24 -1494.232042 0.113487 BFGS: 79 16:12:26 -1494.235410 0.116994 BFGS: 80 16:12:28 -1494.238868 0.119306 BFGS: 81 16:12:30 -1494.242408 0.120959 BFGS: 82 16:12:32 -1494.246021 0.127507 BFGS: 83 16:12:33 -1494.249695 0.135023 BFGS: 84 16:12:35 -1494.253423 0.141551 BFGS: 85 16:12:37 -1494.257199 0.147339 BFGS: 86 16:12:39 -1494.261016 0.152555 BFGS: 87 16:12:41 -1494.264869 0.157314 BFGS: 88 16:12:43 -1494.268756 0.161703 BFGS: 89 16:12:44 -1494.272673 0.165784 BFGS: 90 16:12:45 -1494.276616 0.169604 BFGS: 91 16:12:46 -1494.280584 0.173201 BFGS: 92 16:12:48 -1494.284573 0.176603 BFGS: 93 16:12:49 -1494.288583 0.179835 BFGS: 94 16:12:51 -1494.292612 0.182916 BFGS: 95 16:12:53 -1494.296658 0.185862 BFGS: 96 16:12:54 -1494.300720 0.188687 BFGS: 97 16:12:56 -1494.304796 0.191402 BFGS: 98 16:12:58 -1494.308886 0.194017 BFGS: 99 16:12:59 -1494.312988 0.196542 BFGS: 100 16:13:01 -1494.317103 0.198983 BFGS: 101 16:13:03 -1494.321228 0.201347 BFGS: 102 16:13:05 -1494.325364 0.203640 BFGS: 103 16:13:06 -1494.329509 0.205868 BFGS: 104 16:13:07 -1494.333663 0.208035 BFGS: 105 16:13:09 -1494.337826 0.210144 BFGS: 106 16:13:10 -1494.341997 0.212200 BFGS: 107 16:13:12 -1494.346175 0.214206 BFGS: 108 16:13:14 -1494.350361 0.216165 BFGS: 109 16:13:16 -1494.354553 0.218080 BFGS: 110 16:13:18 -1494.358752 0.219953 BFGS: 111 16:13:20 -1494.362956 0.221785 BFGS: 112 16:13:22 -1494.367167 0.223580 BFGS: 113 16:13:24 -1494.371382 0.225339 BFGS: 114 16:13:26 -1494.375603 0.227064 BFGS: 115 16:13:28 -1494.379829 0.228756 BFGS: 116 16:13:31 -1494.384059 0.230416 BFGS: 117 16:13:32 -1494.388293 0.232046 BFGS: 118 16:13:34 -1494.392532 0.233647 BFGS: 119 16:13:35 -1494.396774 0.235219 BFGS: 120 16:13:37 -1494.401021 0.236765 BFGS: 121 16:13:38 -1494.405271 0.238284 BFGS: 122 16:13:39 -1494.409524 0.239778 BFGS: 123 16:13:41 -1494.413780 0.241248 BFGS: 124 16:13:43 -1494.418039 0.242693 BFGS: 125 16:13:46 -1494.422302 0.244115 BFGS: 126 16:13:48 -1494.426567 0.245514 BFGS: 127 16:13:51 -1494.430834 0.246891 BFGS: 128 16:13:54 -1494.435104 0.248247 BFGS: 129 16:13:57 -1494.439377 0.249581 BFGS: 130 16:13:59 -1494.443651 0.250894 BFGS: 131 16:14:00 -1494.447928 0.252188 BFGS: 132 16:14:03 -1494.452206 0.253461 BFGS: 133 16:14:04 -1494.456486 0.254715 BFGS: 134 16:14:05 -1494.460768 0.255949 BFGS: 135 16:14:06 -1494.465052 0.257165 BFGS: 136 16:14:07 -1494.469337 0.258362 BFGS: 137 16:14:09 -1494.473623 0.259541 BFGS: 138 16:14:10 -1494.477911 0.260702 BFGS: 139 16:14:11 -1494.482200 0.261845 BFGS: 140 16:14:12 -1494.486489 0.262971 BFGS: 141 16:14:13 -1494.490780 0.264079 BFGS: 142 16:14:13 -1494.495072 0.265171 BFGS: 143 16:14:14 -1494.499364 0.266246 BFGS: 144 16:14:15 -1494.503657 0.267304 BFGS: 145 16:14:16 -1494.507950 0.268346 BFGS: 146 16:14:17 -1494.512244 0.269371 BFGS: 147 16:14:18 -1494.516539 0.270381 BFGS: 148 16:14:20 -1494.520833 0.271375 BFGS: 149 16:14:20 -1494.525128 0.272353 BFGS: 150 16:14:21 -1494.529422 0.273316 BFGS: 151 16:14:22 -1494.533717 0.274263 BFGS: 152 16:14:24 -1494.538011 0.275195 BFGS: 153 16:14:26 -1494.542305 0.276113 BFGS: 154 16:14:28 -1494.546599 0.277015 BFGS: 155 16:14:30 -1494.550892 0.277902 BFGS: 156 16:14:31 -1494.555185 0.278775 BFGS: 157 16:14:32 -1494.559477 0.279634 BFGS: 158 16:14:33 -1494.563769 0.280477 BFGS: 159 16:14:34 -1494.568059 0.281307 BFGS: 160 16:14:36 -1494.572349 0.282123 BFGS: 161 16:14:37 -1494.576638 0.282924 BFGS: 162 16:14:39 -1494.580925 0.283711 BFGS: 163 16:14:40 -1494.585211 0.284485 BFGS: 164 16:14:41 -1494.589496 0.285245 BFGS: 165 16:14:43 -1494.593780 0.285991 BFGS: 166 16:14:44 -1494.598062 0.286723 BFGS: 167 16:14:45 -1494.602342 0.287442 BFGS: 168 16:14:46 -1494.606621 0.288148 BFGS: 169 16:14:47 -1494.610898 0.288840 BFGS: 170 16:14:49 -1494.615173 0.289519 BFGS: 171 16:14:50 -1494.619446 0.290185 BFGS: 172 16:14:51 -1494.623717 0.290837 BFGS: 173 16:14:52 -1494.627986 0.291477 BFGS: 174 16:14:53 -1494.632252 0.292103 BFGS: 175 16:14:55 -1494.636516 0.292717 BFGS: 176 16:14:56 -1494.640778 0.293318 BFGS: 177 16:14:57 -1494.645037 0.293906 BFGS: 178 16:14:59 -1494.649293 0.294481 BFGS: 179 16:15:01 -1494.653546 0.295043 BFGS: 180 16:15:02 -1494.657797 0.295593 BFGS: 181 16:15:03 -1494.662044 0.296130 BFGS: 182 16:15:05 -1494.666289 0.296655 BFGS: 183 16:15:06 -1494.670530 0.297167 BFGS: 184 16:15:07 -1494.674768 0.297667 BFGS: 185 16:15:08 -1494.679002 0.298154 BFGS: 186 16:15:09 -1494.683233 0.298629 BFGS: 187 16:15:11 -1494.687460 0.299092 BFGS: 188 16:15:12 -1494.691684 0.299542 BFGS: 189 16:15:13 -1494.695904 0.299980 BFGS: 190 16:15:14 -1494.700119 0.300405 BFGS: 191 16:15:15 -1494.704331 0.300819 BFGS: 192 16:15:17 -1494.708539 0.301220 BFGS: 193 16:15:18 -1494.712742 0.301609 BFGS: 194 16:15:20 -1494.716941 0.301986 BFGS: 195 16:15:21 -1494.721136 0.302351 BFGS: 196 16:15:23 -1494.725325 0.302704 BFGS: 197 16:15:24 -1494.729511 0.303045 BFGS: 198 16:15:25 -1494.733691 0.303373 BFGS: 199 16:15:27 -1494.737866 0.303690 BFGS: 200 16:15:29 -1494.742037 0.303995 BFGS: 201 16:15:31 -1494.746202 0.304287 BFGS: 202 16:15:33 -1494.750362 0.304568 BFGS: 203 16:15:35 -1494.754517 0.304837 BFGS: 204 16:15:36 -1494.758666 0.305093 BFGS: 205 16:15:37 -1494.762810 0.305338 BFGS: 206 16:15:39 -1494.766948 0.305571 BFGS: 207 16:15:41 -1494.771080 0.305792 BFGS: 208 16:15:42 -1494.775206 0.306001 BFGS: 209 16:15:44 -1494.779326 0.306198 BFGS: 210 16:15:45 -1494.783440 0.306383 BFGS: 211 16:15:46 -1494.787548 0.306556 BFGS: 212 16:15:46 -1494.791649 0.306717 BFGS: 213 16:15:47 -1494.795744 0.306866 BFGS: 214 16:15:49 -1494.799833 0.307003 BFGS: 215 16:15:50 -1494.803914 0.307129 BFGS: 216 16:15:52 -1494.807989 0.307242 BFGS: 217 16:15:53 -1494.812056 0.307343 BFGS: 218 16:15:54 -1494.816117 0.307433 BFGS: 219 16:15:55 -1494.820170 0.307510 BFGS: 220 16:15:56 -1494.824216 0.307576 BFGS: 221 16:15:58 -1494.828255 0.307629 BFGS: 222 16:15:59 -1494.832286 0.307670 BFGS: 223 16:16:00 -1494.836309 0.307700 BFGS: 224 16:16:01 -1494.840325 0.307717 BFGS: 225 16:16:02 -1494.844333 0.307722 BFGS: 226 16:16:04 -1494.848332 0.307715 BFGS: 227 16:16:05 -1494.852323 0.307696 BFGS: 228 16:16:06 -1494.856306 0.307665 BFGS: 229 16:16:07 -1494.860281 0.307622 BFGS: 230 16:16:09 -1494.864247 0.307566 BFGS: 231 16:16:10 -1494.868204 0.307499 BFGS: 232 16:16:11 -1494.872153 0.307419 BFGS: 233 16:16:12 -1494.876093 0.307327 BFGS: 234 16:16:13 -1494.880023 0.307222 BFGS: 235 16:16:15 -1494.883944 0.307106 BFGS: 236 16:16:17 -1494.887856 0.306976 BFGS: 237 16:16:19 -1494.891759 0.306835 BFGS: 238 16:16:21 -1494.895652 0.306681 BFGS: 239 16:16:22 -1494.899535 0.306515 BFGS: 240 16:16:24 -1494.903408 0.306336 BFGS: 241 16:16:26 -1494.907272 0.306145 BFGS: 242 16:16:27 -1494.911125 0.305941 BFGS: 243 16:16:29 -1494.914968 0.305724 BFGS: 244 16:16:30 -1494.918801 0.305495 BFGS: 245 16:16:31 -1494.922623 0.305253 BFGS: 246 16:16:32 -1494.926434 0.304999 BFGS: 247 16:16:34 -1494.930235 0.304732 BFGS: 248 16:16:35 -1494.934025 0.304452 BFGS: 249 16:16:36 -1494.937804 0.304159 BFGS: 250 16:16:37 -1494.941571 0.303853 BFGS: 251 16:16:38 -1494.945327 0.303534 BFGS: 252 16:16:40 -1494.949072 0.303203 BFGS: 253 16:16:42 -1494.952805 0.302858 BFGS: 254 16:16:44 -1494.956526 0.302500 BFGS: 255 16:16:45 -1494.960236 0.302129 BFGS: 256 16:16:47 -1494.963933 0.301745 BFGS: 257 16:16:49 -1494.967618 0.301348 BFGS: 258 16:16:51 -1494.971291 0.300937 BFGS: 259 16:16:52 -1494.974952 0.300513 BFGS: 260 16:16:54 -1494.978599 0.300075 BFGS: 261 16:16:56 -1494.982235 0.299624 BFGS: 262 16:16:57 -1494.985857 0.299160 BFGS: 263 16:16:58 -1494.989466 0.298682 BFGS: 264 16:16:59 -1494.993062 0.298190 BFGS: 265 16:17:01 -1494.996644 0.297685 BFGS: 266 16:17:02 -1495.000213 0.297166 BFGS: 267 16:17:04 -1495.003769 0.296633 BFGS: 268 16:17:06 -1495.007310 0.296086 BFGS: 269 16:17:08 -1495.010838 0.295525 BFGS: 270 16:17:10 -1495.014352 0.294950 BFGS: 271 16:17:11 -1495.017851 0.294361 BFGS: 272 16:17:13 -1495.021336 0.293757 BFGS: 273 16:17:15 -1495.024806 0.293140 BFGS: 274 16:17:17 -1495.028262 0.292508 BFGS: 275 16:17:18 -1495.031703 0.291862 BFGS: 276 16:17:19 -1495.035128 0.291201 BFGS: 277 16:17:20 -1495.038539 0.290526 BFGS: 278 16:17:21 -1495.041934 0.289836 BFGS: 279 16:17:22 -1495.045314 0.289131 BFGS: 280 16:17:24 -1495.048678 0.288411 BFGS: 281 16:17:25 -1495.052026 0.287677 BFGS: 282 16:17:27 -1495.055359 0.286928 BFGS: 283 16:17:27 -1495.058675 0.286163 BFGS: 284 16:17:28 -1495.061975 0.285384 BFGS: 285 16:17:29 -1495.065258 0.284589 BFGS: 286 16:17:31 -1495.068525 0.283779 BFGS: 287 16:17:33 -1495.071775 0.282953 BFGS: 288 16:17:35 -1495.075008 0.282112 BFGS: 289 16:17:35 -1495.078224 0.281256 BFGS: 290 16:17:36 -1495.081423 0.280383 BFGS: 291 16:17:37 -1495.084604 0.279495 BFGS: 292 16:17:38 -1495.087767 0.278591 BFGS: 293 16:17:39 -1495.090913 0.277672 BFGS: 294 16:17:40 -1495.094041 0.276736 BFGS: 295 16:17:41 -1495.097150 0.275783 BFGS: 296 16:17:42 -1495.100242 0.274815 BFGS: 297 16:17:44 -1495.103314 0.273830 BFGS: 298 16:17:45 -1495.106369 0.272829 BFGS: 299 16:17:46 -1495.109404 0.271811 BFGS: 300 16:17:48 -1495.112420 0.270776 BFGS: 301 16:17:49 -1495.115417 0.269725 BFGS: 302 16:17:50 -1495.118395 0.268656 BFGS: 303 16:17:51 -1495.121353 0.267571 BFGS: 304 16:17:52 -1495.124292 0.266468 BFGS: 305 16:17:53 -1495.127210 0.265348 BFGS: 306 16:17:55 -1495.130109 0.264211 BFGS: 307 16:17:56 -1495.132987 0.263056 BFGS: 308 16:17:57 -1495.135845 0.261883 BFGS: 309 16:17:58 -1495.138682 0.260693 BFGS: 310 16:17:59 -1495.141498 0.259485 BFGS: 311 16:18:01 -1495.144293 0.258259 BFGS: 312 16:18:03 -1495.147067 0.257014 BFGS: 313 16:18:05 -1495.149820 0.255751 BFGS: 314 16:18:07 -1495.152551 0.254470 BFGS: 315 16:18:08 -1495.155260 0.253170 BFGS: 316 16:18:09 -1495.157947 0.251852 BFGS: 317 16:18:10 -1495.160612 0.250515 BFGS: 318 16:18:11 -1495.163255 0.249158 BFGS: 319 16:18:12 -1495.165875 0.247783 BFGS: 320 16:18:13 -1495.168473 0.246388 BFGS: 321 16:18:14 -1495.171047 0.244973 BFGS: 322 16:18:15 -1495.173599 0.243539 BFGS: 323 16:18:16 -1495.176127 0.242085 BFGS: 324 16:18:18 -1495.178631 0.240612 BFGS: 325 16:18:19 -1495.181112 0.239118 BFGS: 326 16:18:20 -1495.183569 0.237604 BFGS: 327 16:18:22 -1495.186001 0.236069 BFGS: 328 16:18:22 -1495.188410 0.234514 BFGS: 329 16:18:24 -1495.190793 0.232937 BFGS: 330 16:18:25 -1495.193152 0.231340 BFGS: 331 16:18:26 -1495.195486 0.229722 BFGS: 332 16:18:27 -1495.197795 0.228082 BFGS: 333 16:18:29 -1495.200079 0.226421 BFGS: 334 16:18:30 -1495.202337 0.224738 BFGS: 335 16:18:31 -1495.204569 0.223033 BFGS: 336 16:18:32 -1495.206775 0.221306 BFGS: 337 16:18:34 -1495.208954 0.219556 BFGS: 338 16:18:35 -1495.211108 0.217784 BFGS: 339 16:18:36 -1495.213234 0.215989 BFGS: 340 16:18:37 -1495.215334 0.214171 BFGS: 341 16:18:38 -1495.217406 0.212330 BFGS: 342 16:18:39 -1495.219452 0.210465 BFGS: 343 16:18:40 -1495.221469 0.208576 BFGS: 344 16:18:40 -1495.223459 0.206664 BFGS: 345 16:18:40 -1495.225421 0.204727 BFGS: 346 16:18:42 -1495.227354 0.202766 BFGS: 347 16:18:44 -1495.229260 0.200779 BFGS: 348 16:18:45 -1495.231136 0.198768 BFGS: 349 16:18:46 -1495.232983 0.196732 BFGS: 350 16:18:46 -1495.234802 0.194669 BFGS: 351 16:18:47 -1495.236591 0.192581 BFGS: 352 16:18:48 -1495.238350 0.190467 BFGS: 353 16:18:49 -1495.240080 0.188325 BFGS: 354 16:18:50 -1495.241779 0.186157 BFGS: 355 16:18:51 -1495.243448 0.183962 BFGS: 356 16:18:53 -1495.245087 0.181739 BFGS: 357 16:18:54 -1495.246694 0.179489 BFGS: 358 16:18:55 -1495.248271 0.177210 BFGS: 359 16:18:57 -1495.249816 0.174902 BFGS: 360 16:18:58 -1495.251330 0.172565 BFGS: 361 16:19:00 -1495.252812 0.170198 BFGS: 362 16:19:01 -1495.254262 0.167802 BFGS: 363 16:19:02 -1495.255680 0.165375 BFGS: 364 16:19:03 -1495.257065 0.162917 BFGS: 365 16:19:05 -1495.258417 0.160428 BFGS: 366 16:19:06 -1495.259737 0.157906 BFGS: 367 16:19:07 -1495.261023 0.155353 BFGS: 368 16:19:08 -1495.262276 0.152766 BFGS: 369 16:19:09 -1495.263495 0.150146 BFGS: 370 16:19:10 -1495.264680 0.147491 BFGS: 371 16:19:11 -1495.265830 0.144801 BFGS: 372 16:19:12 -1495.266947 0.142076 BFGS: 373 16:19:13 -1495.268028 0.139315 BFGS: 374 16:19:14 -1495.269074 0.136516 BFGS: 375 16:19:15 -1495.270086 0.133679 BFGS: 376 16:19:16 -1495.271061 0.130803 BFGS: 377 16:19:17 -1495.272001 0.127888 BFGS: 378 16:19:17 -1495.272905 0.124931 BFGS: 379 16:19:18 -1495.273773 0.121933 BFGS: 380 16:19:18 -1495.274605 0.118891 BFGS: 381 16:19:18 -1495.275399 0.115805 BFGS: 382 16:19:19 -1495.276157 0.112672 BFGS: 383 16:19:19 -1495.276878 0.109492 BFGS: 384 16:19:20 -1495.277562 0.106262 BFGS: 385 16:19:21 -1495.278208 0.102981 BFGS: 386 16:19:21 -1495.278816 0.099646 BFGS: 387 16:19:22 -1495.279387 0.096255 BFGS: 388 16:19:23 -1495.279920 0.092805 BFGS: 389 16:19:23 -1495.280416 0.089292 BFGS: 390 16:19:24 -1495.280873 0.085712 BFGS: 391 16:19:25 -1495.281292 0.082060 BFGS: 392 16:19:25 -1495.281674 0.078331 BFGS: 393 16:19:26 -1495.282019 0.074516 BFGS: 394 16:19:28 -1495.282327 0.070607 BFGS: 395 16:19:28 -1495.282600 0.066591 BFGS: 396 16:19:29 -1495.282838 0.062452 BFGS: 397 16:19:30 -1495.283043 0.058165 BFGS: 398 16:19:31 -1495.283220 0.053698 BFGS: 399 16:19:32 -1495.283375 0.049000 BFGS: 400 16:19:33 -1495.283517 0.044008 BFGS: 401 16:19:34 -1495.283668 0.038689 BFGS: 402 16:19:35 -1495.283861 0.033326 BFGS: 403 16:19:36 -1495.284135 0.029388 BFGS: 404 16:19:36 -1495.284469 0.028978 BFGS: 405 16:19:38 -1495.285421 0.035986 BFGS: 406 16:19:38 -1495.288681 0.056642 BFGS: 407 16:19:40 -1495.295369 0.054482 BFGS: 408 16:19:40 -1495.297556 0.118881 BFGS: 409 16:19:41 -1495.300020 0.118816 BFGS: 410 16:19:42 -1495.301541 0.047118 BFGS: 411 16:19:43 -1495.302341 0.056454 BFGS: 412 16:19:45 -1495.302618 0.041578 BFGS: 413 16:19:46 -1495.302969 0.032084 BFGS: 414 16:19:46 -1495.303404 0.033965 BFGS: 415 16:19:47 -1495.303689 0.024385 BFGS: 416 16:19:48 -1495.303863 0.015236 BFGS: 417 16:19:49 -1495.303988 0.012169 BFGS: 418 16:19:50 -1495.304078 0.013502 BFGS: 419 16:19:51 -1495.304124 0.009663 BFGS: 420 16:19:52 -1495.304145 0.005257 BFGS: 421 16:19:53 -1495.304159 0.006261 BFGS: 422 16:19:54 -1495.304174 0.007831 BFGS: 423 16:19:54 -1495.304195 0.010955 BFGS: 424 16:19:55 -1495.304230 0.017106 BFGS: 425 16:19:56 -1495.304280 0.020190 BFGS: 426 16:19:57 -1495.304329 0.015711 BFGS: 427 16:19:58 -1495.304353 0.006536 BFGS: 428 16:19:59 -1495.304359 0.001187 BFGS: 429 16:20:00 -1495.304359 0.000392 BFGS: 430 16:20:01 -1495.304359 0.000128 BFGS: 431 16:20:02 -1495.304359 0.000068 BFGS: 432 16:20:03 -1495.304359 0.000031 BFGS: 433 16:20:04 -1495.304359 0.000002 BFGS: 434 16:20:05 -1495.304359 0.000001 BFGS: 435 16:20:05 -1495.304359 0.000000 BFGS: 436 16:20:06 -1495.304359 0.000000 BFGS: 437 16:20:07 -1495.304359 0.000000 Minimization converged after 437 steps. Maximum force component: 3.1575151344281556e-09 eV/Angstrom Maximum stress component: 4.950203175979664e-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', '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 = [[1.10651126e-01 8.89348874e-01 1.43682919e-01] [1.10651126e-01 2.21302253e-01 1.43682919e-01] [7.78697747e-01 8.89348874e-01 1.43682919e-01] [8.89348874e-01 1.10651126e-01 8.56317081e-01] [2.21302253e-01 1.10651126e-01 8.56317081e-01] [8.89348874e-01 7.78697747e-01 8.56317081e-01] [7.77317793e-01 2.22682207e-01 4.77016252e-01] [7.77317793e-01 5.54635586e-01 4.77016252e-01] [4.45364414e-01 2.22682207e-01 4.77016252e-01] [5.56015540e-01 4.43984460e-01 1.89650415e-01] [8.87968920e-01 4.43984460e-01 1.89650415e-01] [5.56015540e-01 1.12031080e-01 1.89650415e-01] [4.43984460e-01 5.56015540e-01 8.10349585e-01] [4.43984460e-01 8.87968920e-01 8.10349585e-01] [1.12031080e-01 5.56015540e-01 8.10349585e-01] [2.22682207e-01 7.77317793e-01 5.22983748e-01] [5.54635586e-01 7.77317793e-01 5.22983748e-01] [2.22682207e-01 4.45364414e-01 5.22983748e-01] [1.45806738e-01 8.54193262e-01 8.88188044e-02] [1.45806738e-01 2.91613477e-01 8.88188044e-02] [7.08386523e-01 8.54193262e-01 8.88188044e-02] [8.54193262e-01 1.45806738e-01 9.11181196e-01] [2.91613477e-01 1.45806738e-01 9.11181196e-01] [8.54193262e-01 7.08386523e-01 9.11181196e-01] [8.12473405e-01 1.87526595e-01 4.22152138e-01] [8.12473405e-01 6.24946810e-01 4.22152138e-01] [3.75053190e-01 1.87526595e-01 4.22152138e-01] [5.20859928e-01 4.79140072e-01 2.44514529e-01] [9.58280144e-01 4.79140072e-01 2.44514529e-01] [5.20859928e-01 4.17198565e-02 2.44514529e-01] [4.79140072e-01 5.20859928e-01 7.55485471e-01] [4.79140072e-01 9.58280144e-01 7.55485471e-01] [4.17198565e-02 5.20859928e-01 7.55485471e-01] [1.87526595e-01 8.12473405e-01 5.77847862e-01] [6.24946810e-01 8.12473405e-01 5.77847862e-01] [1.87526595e-01 3.75053190e-01 5.77847862e-01] [6.91551299e-01 1.17956735e-01 1.55141039e-01] [8.82043265e-01 5.73594563e-01 1.55141039e-01] [4.26405437e-01 3.08448701e-01 1.55141039e-01] [1.17956735e-01 6.91551299e-01 8.44858961e-01] [5.73594563e-01 8.82043265e-01 8.44858961e-01] [3.08448701e-01 4.26405437e-01 8.44858961e-01] [3.58217965e-01 4.51290069e-01 4.88474373e-01] [5.48709931e-01 9.06927897e-01 4.88474373e-01] [9.30721034e-02 6.41782035e-01 4.88474373e-01] [7.84623402e-01 2.48846321e-02 1.78192294e-01] [2.40261230e-01 2.15376598e-01 1.78192294e-01] [9.75115368e-01 7.59738770e-01 1.78192294e-01] [2.48846321e-02 7.84623402e-01 8.21807706e-01] [2.15376598e-01 2.40261230e-01 8.21807706e-01] [7.59738770e-01 9.75115368e-01 8.21807706e-01] [4.51290069e-01 3.58217965e-01 5.11525627e-01] [9.06927897e-01 5.48709931e-01 5.11525627e-01] [6.41782035e-01 9.30721034e-02 5.11525627e-01] [3.08448701e-01 8.82043265e-01 8.44858961e-01] [1.17956735e-01 4.26405437e-01 8.44858961e-01] [5.73594563e-01 6.91551299e-01 8.44858961e-01] [8.82043265e-01 3.08448701e-01 1.55141039e-01] [4.26405437e-01 1.17956735e-01 1.55141039e-01] [6.91551299e-01 5.73594563e-01 1.55141039e-01] [9.75115368e-01 2.15376598e-01 1.78192294e-01] [7.84623402e-01 7.59738770e-01 1.78192294e-01] [2.40261230e-01 2.48846321e-02 1.78192294e-01] [5.48709931e-01 6.41782035e-01 4.88474373e-01] [9.30721034e-02 4.51290069e-01 4.88474373e-01] [3.58217965e-01 9.06927897e-01 4.88474373e-01] [6.41782035e-01 5.48709931e-01 5.11525627e-01] [4.51290069e-01 9.30721034e-02 5.11525627e-01] [9.06927897e-01 3.58217965e-01 5.11525627e-01] [2.15376598e-01 9.75115368e-01 8.21807706e-01] [7.59738770e-01 7.84623402e-01 8.21807706e-01] [2.48846321e-02 2.40261230e-01 8.21807706e-01] [6.04734311e-01 5.65406955e-02 9.96131242e-02] [9.43459305e-01 5.48193615e-01 9.96131242e-02] [4.51806385e-01 3.95265689e-01 9.96131242e-02] [5.65406955e-02 6.04734311e-01 9.00386876e-01] [5.48193615e-01 9.43459305e-01 9.00386876e-01] [3.95265689e-01 4.51806385e-01 9.00386876e-01] [2.71400978e-01 3.89874029e-01 4.32946458e-01] [6.10125971e-01 8.81526949e-01 4.32946458e-01] [1.18473051e-01 7.28599022e-01 4.32946458e-01] [7.23207362e-01 9.38067644e-01 2.33720209e-01] [2.14860282e-01 2.76792638e-01 2.33720209e-01] [6.19323557e-02 7.85139718e-01 2.33720209e-01] [9.38067644e-01 7.23207362e-01 7.66279791e-01] [2.76792638e-01 2.14860282e-01 7.66279791e-01] [7.85139718e-01 6.19323557e-02 7.66279791e-01] [3.89874029e-01 2.71400978e-01 5.67053542e-01] [8.81526949e-01 6.10125971e-01 5.67053542e-01] [7.28599022e-01 1.18473051e-01 5.67053542e-01] [3.95265689e-01 9.43459305e-01 9.00386876e-01] [5.65406955e-02 4.51806385e-01 9.00386876e-01] [5.48193615e-01 6.04734311e-01 9.00386876e-01] [9.43459305e-01 3.95265689e-01 9.96131242e-02] [4.51806385e-01 5.65406955e-02 9.96131242e-02] [6.04734311e-01 5.48193615e-01 9.96131242e-02] [6.19323557e-02 2.76792638e-01 2.33720209e-01] [7.23207362e-01 7.85139718e-01 2.33720209e-01] [2.14860282e-01 9.38067644e-01 2.33720209e-01] [6.10125971e-01 7.28599022e-01 4.32946458e-01] [1.18473051e-01 3.89874029e-01 4.32946458e-01] [2.71400978e-01 8.81526949e-01 4.32946458e-01] [7.28599022e-01 6.10125971e-01 5.67053542e-01] [3.89874029e-01 1.18473051e-01 5.67053542e-01] [8.81526949e-01 2.71400978e-01 5.67053542e-01] [2.76792638e-01 6.19323557e-02 7.66279791e-01] [7.85139718e-01 7.23207362e-01 7.66279791e-01] [9.38067644e-01 2.14860282e-01 7.66279791e-01] [6.23764718e-01 6.85212152e-01 6.62897268e-02] [3.14787848e-01 9.38552567e-01 6.62897268e-02] [6.14474335e-02 3.76235282e-01 6.62897268e-02] [6.85212152e-01 6.23764718e-01 9.33710273e-01] [9.38552567e-01 3.14787848e-01 9.33710273e-01] [3.76235282e-01 6.14474335e-02 9.33710273e-01] [2.90431385e-01 1.85454852e-02 3.99623060e-01] [9.81454515e-01 2.71885900e-01 3.99623060e-01] [7.28114100e-01 7.09568615e-01 3.99623060e-01] [3.51878819e-01 9.57098052e-01 2.67043607e-01] [6.05219233e-01 6.48121181e-01 2.67043607e-01] [4.29019483e-02 3.94780767e-01 2.67043607e-01] [9.57098052e-01 3.51878819e-01 7.32956393e-01] [6.48121181e-01 6.05219233e-01 7.32956393e-01] [3.94780767e-01 4.29019483e-02 7.32956393e-01] [1.85454852e-02 2.90431385e-01 6.00376940e-01] [2.71885900e-01 9.81454515e-01 6.00376940e-01] [7.09568615e-01 7.28114100e-01 6.00376940e-01] [3.76235282e-01 3.14787848e-01 9.33710273e-01] [6.85212152e-01 6.14474335e-02 9.33710273e-01] [9.38552567e-01 6.23764718e-01 9.33710273e-01] [3.14787848e-01 3.76235282e-01 6.62897268e-02] [6.14474335e-02 6.85212152e-01 6.62897268e-02] [6.23764718e-01 9.38552567e-01 6.62897268e-02] [4.29019483e-02 6.48121181e-01 2.67043607e-01] [3.51878819e-01 3.94780767e-01 2.67043607e-01] [6.05219233e-01 9.57098052e-01 2.67043607e-01] [9.81454515e-01 7.09568615e-01 3.99623060e-01] [7.28114100e-01 1.85454852e-02 3.99623060e-01] [2.90431385e-01 2.71885900e-01 3.99623060e-01] [7.09568615e-01 9.81454515e-01 6.00376940e-01] [1.85454852e-02 7.28114100e-01 6.00376940e-01] [2.71885900e-01 2.90431385e-01 6.00376940e-01] [6.48121181e-01 4.29019483e-02 7.32956393e-01] [3.94780767e-01 3.51878819e-01 7.32956393e-01] [9.57098052e-01 6.05219233e-01 7.32956393e-01] [4.88858062e-01 8.22350109e-01 3.06052839e-02] [1.77649891e-01 6.66507952e-01 3.06052839e-02] [3.33492048e-01 5.11141938e-01 3.06052839e-02] [8.22350109e-01 4.88858062e-01 9.69394716e-01] [6.66507952e-01 1.77649891e-01 9.69394716e-01] [5.11141938e-01 3.33492048e-01 9.69394716e-01] [1.55524728e-01 1.55683443e-01 3.63938617e-01] [8.44316557e-01 9.99841286e-01 3.63938617e-01] [1.58714202e-04 8.44475272e-01 3.63938617e-01] [4.89016776e-01 8.22191395e-01 3.02728049e-01] [3.33174619e-01 5.10983224e-01 3.02728049e-01] [1.77808605e-01 6.66825381e-01 3.02728049e-01] [8.22191395e-01 4.89016776e-01 6.97271951e-01] [5.10983224e-01 3.33174619e-01 6.97271951e-01] [6.66825381e-01 1.77808605e-01 6.97271951e-01] [1.55683443e-01 1.55524728e-01 6.36061383e-01] [9.99841286e-01 8.44316557e-01 6.36061383e-01] [8.44475272e-01 1.58714202e-04 6.36061383e-01] [5.11141938e-01 1.77649891e-01 9.69394716e-01] [8.22350109e-01 3.33492048e-01 9.69394716e-01] [6.66507952e-01 4.88858062e-01 9.69394716e-01] [1.77649891e-01 5.11141938e-01 3.06052839e-02] [3.33492048e-01 8.22350109e-01 3.06052839e-02] [4.88858062e-01 6.66507952e-01 3.06052839e-02] [1.77808605e-01 5.10983224e-01 3.02728049e-01] [4.89016776e-01 6.66825381e-01 3.02728049e-01] [3.33174619e-01 8.22191395e-01 3.02728049e-01] [8.44316557e-01 8.44475272e-01 3.63938617e-01] [1.58714202e-04 1.55683443e-01 3.63938617e-01] [1.55524728e-01 9.99841286e-01 3.63938617e-01] [8.44475272e-01 8.44316557e-01 6.36061383e-01] [1.55683443e-01 1.58714202e-04 6.36061383e-01] [9.99841286e-01 1.55524728e-01 6.36061383e-01] [5.10983224e-01 1.77808605e-01 6.97271951e-01] [6.66825381e-01 4.89016776e-01 6.97271951e-01] [8.22191395e-01 3.33174619e-01 6.97271951e-01]] cellpar = Cell([[9.36173494009388, 2.8595931377593304e-18, -1.417038716352569e-33], [-4.68086747004694, 8.10750028161769, -2.8326322834237326e-33], [-3.802679700908668e-33, -1.093010482574012e-32, 23.746032662625083]]) forces = [[ 5.98121988e-13 -3.45325891e-13 3.15751513e-09] [-6.05153636e-28 6.90651782e-13 3.15751513e-09] [-5.98121988e-13 -3.45325891e-13 3.15751513e-09] [-5.98121988e-13 3.45325891e-13 -3.15751513e-09] [ 5.98121988e-13 3.45325891e-13 -3.15751513e-09] [ 1.16394731e-28 -6.90651782e-13 -3.15751513e-09] [ 5.98121988e-13 -3.45325891e-13 3.15751513e-09] [-1.66881829e-28 6.90651782e-13 3.15751513e-09] [-5.98121988e-13 -3.45325891e-13 3.15751513e-09] [-5.98121988e-13 3.45325891e-13 -3.15751513e-09] [ 5.98121988e-13 3.45325891e-13 -3.15751513e-09] [ 2.85043537e-28 -6.90651782e-13 -3.15751513e-09] [ 5.98121988e-13 -3.45325891e-13 3.15751513e-09] [ 5.22540736e-29 6.90651782e-13 3.15751513e-09] [-5.98121988e-13 -3.45325891e-13 3.15751513e-09] [-5.98121988e-13 3.45325891e-13 -3.15751513e-09] [ 5.98121988e-13 3.45325891e-13 -3.15751513e-09] [ 1.54205356e-29 -6.90651782e-13 -3.15751513e-09] [ 8.78736589e-10 -5.07338806e-10 -1.01716269e-09] [ 4.29383127e-26 1.01467761e-09 -1.01716269e-09] [-8.78736589e-10 -5.07338806e-10 -1.01716269e-09] [-8.78736589e-10 5.07338806e-10 1.01716269e-09] [ 8.78736589e-10 5.07338806e-10 1.01716269e-09] [-4.29383127e-26 -1.01467761e-09 1.01716269e-09] [ 8.78736589e-10 -5.07338806e-10 -1.01716269e-09] [-1.63856840e-25 1.01467761e-09 -1.01716269e-09] [-8.78736589e-10 -5.07338806e-10 -1.01716269e-09] [-8.78736589e-10 5.07338806e-10 1.01716269e-09] [ 8.78736589e-10 5.07338806e-10 1.01716269e-09] [ 1.63856840e-25 -1.01467761e-09 1.01716269e-09] [ 8.78736589e-10 -5.07338806e-10 -1.01716269e-09] [-7.80592754e-26 1.01467761e-09 -1.01716269e-09] [-8.78736589e-10 -5.07338806e-10 -1.01716269e-09] [-8.78736589e-10 5.07338806e-10 1.01716269e-09] [ 8.78736589e-10 5.07338806e-10 1.01716269e-09] [ 1.63856840e-25 -1.01467761e-09 1.01716269e-09] [-7.70202648e-10 -1.16753065e-09 1.91315092e-10] [ 1.39621252e-09 -8.32497353e-11 1.91315092e-10] [-6.26009877e-10 1.25078038e-09 1.91315092e-10] [-6.26009877e-10 -1.25078038e-09 -1.91315092e-10] [-7.70202648e-10 1.16753065e-09 -1.91315092e-10] [ 1.39621252e-09 8.32497353e-11 -1.91315092e-10] [-7.70202648e-10 -1.16753065e-09 1.91315092e-10] [ 1.39621252e-09 -8.32497353e-11 1.91315092e-10] [-6.26009877e-10 1.25078038e-09 1.91315092e-10] [-6.26009877e-10 -1.25078038e-09 -1.91315092e-10] [-7.70202648e-10 1.16753065e-09 -1.91315092e-10] [ 1.39621252e-09 8.32497353e-11 -1.91315092e-10] [-7.70202648e-10 -1.16753065e-09 1.91315092e-10] [ 1.39621252e-09 -8.32497353e-11 1.91315092e-10] [-6.26009877e-10 1.25078038e-09 1.91315092e-10] [-6.26009877e-10 -1.25078038e-09 -1.91315092e-10] [-7.70202648e-10 1.16753065e-09 -1.91315092e-10] [ 1.39621252e-09 8.32497353e-11 -1.91315092e-10] [ 7.70202648e-10 1.16753065e-09 -1.91315092e-10] [-1.39621252e-09 8.32497353e-11 -1.91315092e-10] [ 6.26009877e-10 -1.25078038e-09 -1.91315092e-10] [ 6.26009877e-10 1.25078038e-09 1.91315092e-10] [ 7.70202648e-10 -1.16753065e-09 1.91315092e-10] [-1.39621252e-09 -8.32497353e-11 1.91315092e-10] [ 7.70202648e-10 1.16753065e-09 -1.91315092e-10] [-1.39621252e-09 8.32497353e-11 -1.91315092e-10] [ 6.26009877e-10 -1.25078038e-09 -1.91315092e-10] [ 6.26009877e-10 1.25078038e-09 1.91315092e-10] [ 7.70202648e-10 -1.16753065e-09 1.91315092e-10] [-1.39621252e-09 -8.32497353e-11 1.91315092e-10] [ 7.70202648e-10 1.16753065e-09 -1.91315092e-10] [-1.39621252e-09 8.32497353e-11 -1.91315092e-10] [ 6.26009877e-10 -1.25078038e-09 -1.91315092e-10] [ 6.26009877e-10 1.25078038e-09 1.91315092e-10] [ 7.70202648e-10 -1.16753065e-09 1.91315092e-10] [-1.39621252e-09 -8.32497353e-11 1.91315092e-10] [ 8.42985573e-10 3.11342444e-10 1.71866514e-09] [-6.91123252e-10 5.74375699e-10 1.71866514e-09] [-1.51862321e-10 -8.85718143e-10 1.71866514e-09] [-1.51862321e-10 8.85718143e-10 -1.71866514e-09] [ 8.42985573e-10 -3.11342444e-10 -1.71866514e-09] [-6.91123252e-10 -5.74375699e-10 -1.71866514e-09] [ 8.42985573e-10 3.11342444e-10 1.71866514e-09] [-6.91123252e-10 5.74375699e-10 1.71866514e-09] [-1.51862321e-10 -8.85718143e-10 1.71866514e-09] [-1.51862321e-10 8.85718143e-10 -1.71866514e-09] [ 8.42985573e-10 -3.11342444e-10 -1.71866514e-09] [-6.91123252e-10 -5.74375699e-10 -1.71866514e-09] [ 8.42985573e-10 3.11342444e-10 1.71866514e-09] [-6.91123252e-10 5.74375699e-10 1.71866514e-09] [-1.51862321e-10 -8.85718143e-10 1.71866514e-09] [-1.51862321e-10 8.85718143e-10 -1.71866514e-09] [ 8.42985573e-10 -3.11342444e-10 -1.71866514e-09] [-6.91123252e-10 -5.74375699e-10 -1.71866514e-09] [-8.42985573e-10 -3.11342444e-10 -1.71866514e-09] [ 6.91123252e-10 -5.74375699e-10 -1.71866514e-09] [ 1.51862321e-10 8.85718143e-10 -1.71866514e-09] [ 1.51862321e-10 -8.85718143e-10 1.71866514e-09] [-8.42985573e-10 3.11342444e-10 1.71866514e-09] [ 6.91123252e-10 5.74375699e-10 1.71866514e-09] [-8.42985573e-10 -3.11342444e-10 -1.71866514e-09] [ 6.91123252e-10 -5.74375699e-10 -1.71866514e-09] [ 1.51862321e-10 8.85718143e-10 -1.71866514e-09] [ 1.51862321e-10 -8.85718143e-10 1.71866514e-09] [-8.42985573e-10 3.11342444e-10 1.71866514e-09] [ 6.91123252e-10 5.74375699e-10 1.71866514e-09] [-8.42985573e-10 -3.11342444e-10 -1.71866514e-09] [ 6.91123252e-10 -5.74375699e-10 -1.71866514e-09] [ 1.51862321e-10 8.85718143e-10 -1.71866514e-09] [ 1.51862321e-10 -8.85718143e-10 1.71866514e-09] [-8.42985573e-10 3.11342444e-10 1.71866514e-09] [ 6.91123252e-10 5.74375699e-10 1.71866514e-09] [ 1.57416922e-09 -6.63766763e-10 5.87307125e-10] [-2.12245731e-10 1.69515392e-09 5.87307125e-10] [-1.36192349e-09 -1.03138715e-09 5.87307125e-10] [-1.36192349e-09 1.03138715e-09 -5.87307125e-10] [ 1.57416922e-09 6.63766763e-10 -5.87307125e-10] [-2.12245731e-10 -1.69515392e-09 -5.87307125e-10] [ 1.57416922e-09 -6.63766763e-10 5.87307125e-10] [-2.12245731e-10 1.69515392e-09 5.87307125e-10] [-1.36192349e-09 -1.03138715e-09 5.87307125e-10] [-1.36192349e-09 1.03138715e-09 -5.87307125e-10] [ 1.57416922e-09 6.63766763e-10 -5.87307125e-10] [-2.12245731e-10 -1.69515392e-09 -5.87307125e-10] [ 1.57416922e-09 -6.63766763e-10 5.87307125e-10] [-2.12245731e-10 1.69515392e-09 5.87307125e-10] [-1.36192349e-09 -1.03138715e-09 5.87307125e-10] [-1.36192349e-09 1.03138715e-09 -5.87307125e-10] [ 1.57416922e-09 6.63766763e-10 -5.87307125e-10] [-2.12245731e-10 -1.69515392e-09 -5.87307125e-10] [-1.57416922e-09 6.63766763e-10 -5.87307125e-10] [ 2.12245731e-10 -1.69515392e-09 -5.87307125e-10] [ 1.36192349e-09 1.03138715e-09 -5.87307125e-10] [ 1.36192349e-09 -1.03138715e-09 5.87307125e-10] [-1.57416922e-09 -6.63766763e-10 5.87307125e-10] [ 2.12245731e-10 1.69515392e-09 5.87307125e-10] [-1.57416922e-09 6.63766763e-10 -5.87307125e-10] [ 2.12245731e-10 -1.69515392e-09 -5.87307125e-10] [ 1.36192349e-09 1.03138715e-09 -5.87307125e-10] [ 1.36192349e-09 -1.03138715e-09 5.87307125e-10] [-1.57416922e-09 -6.63766763e-10 5.87307125e-10] [ 2.12245731e-10 1.69515392e-09 5.87307125e-10] [-1.57416922e-09 6.63766763e-10 -5.87307125e-10] [ 2.12245731e-10 -1.69515392e-09 -5.87307125e-10] [ 1.36192349e-09 1.03138715e-09 -5.87307125e-10] [ 1.36192349e-09 -1.03138715e-09 5.87307125e-10] [-1.57416922e-09 -6.63766763e-10 5.87307125e-10] [ 2.12245731e-10 1.69515392e-09 5.87307125e-10] [-1.10339637e-09 1.52243458e-09 -7.44401014e-10] [-7.66768837e-10 -1.71678657e-09 -7.44401014e-10] [ 1.87016520e-09 1.94351996e-10 -7.44401014e-10] [ 1.87016520e-09 -1.94351996e-10 7.44401014e-10] [-1.10339637e-09 -1.52243458e-09 7.44401014e-10] [-7.66768837e-10 1.71678657e-09 7.44401014e-10] [-1.10339637e-09 1.52243458e-09 -7.44401014e-10] [-7.66768837e-10 -1.71678657e-09 -7.44401014e-10] [ 1.87016520e-09 1.94351996e-10 -7.44401014e-10] [ 1.87016520e-09 -1.94351996e-10 7.44401014e-10] [-1.10339637e-09 -1.52243458e-09 7.44401014e-10] [-7.66768837e-10 1.71678657e-09 7.44401014e-10] [-1.10339637e-09 1.52243458e-09 -7.44401014e-10] [-7.66768837e-10 -1.71678657e-09 -7.44401014e-10] [ 1.87016520e-09 1.94351996e-10 -7.44401014e-10] [ 1.87016520e-09 -1.94351996e-10 7.44401014e-10] [-1.10339637e-09 -1.52243458e-09 7.44401014e-10] [-7.66768837e-10 1.71678657e-09 7.44401014e-10] [ 1.10339637e-09 -1.52243458e-09 7.44401014e-10] [ 7.66768837e-10 1.71678657e-09 7.44401014e-10] [-1.87016520e-09 -1.94351996e-10 7.44401014e-10] [-1.87016520e-09 1.94351996e-10 -7.44401014e-10] [ 1.10339637e-09 1.52243458e-09 -7.44401014e-10] [ 7.66768837e-10 -1.71678657e-09 -7.44401014e-10] [ 1.10339637e-09 -1.52243458e-09 7.44401014e-10] [ 7.66768837e-10 1.71678657e-09 7.44401014e-10] [-1.87016520e-09 -1.94351996e-10 7.44401014e-10] [-1.87016520e-09 1.94351996e-10 -7.44401014e-10] [ 1.10339637e-09 1.52243458e-09 -7.44401014e-10] [ 7.66768837e-10 -1.71678657e-09 -7.44401014e-10] [ 1.10339637e-09 -1.52243458e-09 7.44401014e-10] [ 7.66768837e-10 1.71678657e-09 7.44401014e-10] [-1.87016520e-09 -1.94351996e-10 7.44401014e-10] [-1.87016520e-09 1.94351996e-10 -7.44401014e-10] [ 1.10339637e-09 1.52243458e-09 -7.44401014e-10] [ 7.66768837e-10 -1.71678657e-09 -7.44401014e-10]] stress = [-2.22478031e-11 -2.22478031e-11 4.95020318e-11 8.61300753e-43 2.98351043e-43 -8.69562851e-27] energy per atom = -8.132500237389262 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0