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_XiaoShiHao_2017_PHOC__SM_424780295507_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 16:55:52 -939.992635 11.5630 BFGS: 1 16:55:52 -966.391193 10.8306 BFGS: 2 16:55:52 -967.742456 6.9713 BFGS: 3 16:55:53 -973.347526 5.5138 BFGS: 4 16:55:53 -974.291681 8.2102 BFGS: 5 16:55:54 -969.572424 12.1311 BFGS: 6 16:55:55 -970.096269 12.1627 BFGS: 7 16:55:56 -969.223768 9.1842 BFGS: 8 16:55:56 -976.937381 3.8943 BFGS: 9 16:55:58 -969.855788 10.7059 BFGS: 10 16:55:59 -977.379362 6.3369 BFGS: 11 16:56:00 -972.269039 7.1992 BFGS: 12 16:56:01 -977.827135 5.6429 BFGS: 13 16:56:02 -968.526665 9.8702 BFGS: 14 16:56:03 -976.994911 6.5202 BFGS: 15 16:56:04 -975.447330 6.1191 BFGS: 16 16:56:05 -980.565480 4.6449 BFGS: 17 16:56:06 -965.074544 15.5693 BFGS: 18 16:56:07 -979.466365 6.9390 BFGS: 19 16:56:08 -973.331450 9.2944 BFGS: 20 16:56:09 -978.687959 4.7783 BFGS: 21 16:56:09 -972.997423 9.7466 BFGS: 22 16:56:09 -980.163529 3.3816 BFGS: 23 16:56:09 -978.487296 4.5900 BFGS: 24 16:56:09 -980.980829 4.0528 BFGS: 25 16:56:10 -976.622215 6.9885 BFGS: 26 16:56:11 -980.796101 4.3310 BFGS: 27 16:56:12 -977.770043 5.7226 BFGS: 28 16:56:13 -980.067803 3.8622 BFGS: 29 16:56:14 -977.981112 6.6351 BFGS: 30 16:56:14 -981.361900 2.2534 BFGS: 31 16:56:15 -978.189389 6.0979 BFGS: 32 16:56:16 -981.021968 4.1526 BFGS: 33 16:56:17 -977.390106 6.6746 BFGS: 34 16:56:17 -980.825036 3.9566 BFGS: 35 16:56:18 -977.275688 9.9951 BFGS: 36 16:56:18 -980.510243 4.0539 BFGS: 37 16:56:19 -977.987021 5.8590 BFGS: 38 16:56:19 -981.149278 3.2884 BFGS: 39 16:56:20 -977.414357 5.7928 BFGS: 40 16:56:21 -980.445882 4.0619 BFGS: 41 16:56:22 -978.362239 5.7697 BFGS: 42 16:56:23 -981.323462 2.7896 BFGS: 43 16:56:25 -977.804404 5.7810 BFGS: 44 16:56:25 -980.653775 3.9348 BFGS: 45 16:56:26 -978.234517 5.5892 BFGS: 46 16:56:27 -981.202730 3.3746 BFGS: 47 16:56:27 -977.555324 5.9779 BFGS: 48 16:56:28 -980.478942 3.7514 BFGS: 49 16:56:29 -978.401563 5.3743 BFGS: 50 16:56:30 -981.311610 2.9265 BFGS: 51 16:56:31 -977.605490 5.7663 BFGS: 52 16:56:32 -980.594689 3.8280 BFGS: 53 16:56:32 -978.321783 5.4650 BFGS: 54 16:56:33 -981.283937 3.2054 BFGS: 55 16:56:34 -977.856401 5.5439 BFGS: 56 16:56:35 -980.602414 3.7611 BFGS: 57 16:56:36 -978.500344 5.2902 BFGS: 58 16:56:37 -981.311894 3.1445 BFGS: 59 16:56:38 -977.795341 5.5601 BFGS: 60 16:56:39 -980.570709 3.7985 BFGS: 61 16:56:40 -978.848560 5.0335 BFGS: 62 16:56:40 -981.375041 2.9667 BFGS: 63 16:56:41 -977.735736 5.6498 BFGS: 64 16:56:42 -980.582375 3.7889 BFGS: 65 16:56:43 -978.874051 4.9528 BFGS: 66 16:56:44 -981.386498 2.9517 BFGS: 67 16:56:45 -977.964326 5.3353 BFGS: 68 16:56:45 -980.641627 3.7744 BFGS: 69 16:56:46 -978.790488 5.0158 BFGS: 70 16:56:47 -981.363335 3.1404 BFGS: 71 16:56:47 -978.090185 5.2502 BFGS: 72 16:56:48 -980.647961 3.7436 BFGS: 73 16:56:49 -978.849232 4.9395 BFGS: 74 16:56:50 -981.376207 3.1172 BFGS: 75 16:56:51 -978.145332 5.0744 BFGS: 76 16:56:52 -980.660369 3.7476 BFGS: 77 16:56:53 -978.890270 4.9044 BFGS: 78 16:56:54 -981.385173 3.1256 BFGS: 79 16:56:54 -978.202816 5.0042 BFGS: 80 16:56:55 -980.673485 3.7444 BFGS: 81 16:56:56 -978.927073 4.8693 BFGS: 82 16:56:57 -981.392002 3.1336 BFGS: 83 16:56:58 -978.247127 4.9587 BFGS: 84 16:56:59 -980.683137 3.7492 BFGS: 85 16:56:59 -978.976677 4.8345 BFGS: 86 16:57:00 -981.401901 3.1304 BFGS: 87 16:57:01 -978.277560 4.9515 BFGS: 88 16:57:02 -980.691205 3.7535 BFGS: 89 16:57:03 -979.031149 4.7970 BFGS: 90 16:57:03 -981.412772 3.1197 BFGS: 91 16:57:04 -978.303249 4.9401 BFGS: 92 16:57:05 -980.699443 3.7575 BFGS: 93 16:57:06 -979.078530 4.7629 BFGS: 94 16:57:06 -981.422391 3.1120 BFGS: 95 16:57:07 -978.332968 4.9112 BFGS: 96 16:57:08 -980.709507 3.7590 BFGS: 97 16:57:08 -979.111627 4.7352 BFGS: 98 16:57:09 -981.429039 3.1143 BFGS: 99 16:57:09 -978.369793 4.8606 BFGS: 100 16:57:10 -980.721187 3.7587 BFGS: 101 16:57:11 -979.131714 4.7147 BFGS: 102 16:57:12 -981.433026 3.1260 BFGS: 103 16:57:12 -978.408878 4.8045 BFGS: 104 16:57:13 -980.732752 3.7582 BFGS: 105 16:57:13 -979.146103 4.6985 BFGS: 106 16:57:14 -981.436073 3.1398 BFGS: 107 16:57:15 -978.444476 4.7563 BFGS: 108 16:57:16 -980.743142 3.7587 BFGS: 109 16:57:17 -979.160905 4.6842 BFGS: 110 16:57:17 -981.439472 3.1506 BFGS: 111 16:57:18 -978.474216 4.7222 BFGS: 112 16:57:18 -980.752148 3.7604 BFGS: 113 16:57:18 -979.179262 4.6702 BFGS: 114 16:57:19 -981.443795 3.1563 BFGS: 115 16:57:20 -978.498272 4.7018 BFGS: 116 16:57:20 -980.760005 3.7631 BFGS: 117 16:57:21 -979.201206 4.6559 BFGS: 118 16:57:22 -981.449008 3.1575 BFGS: 119 16:57:22 -978.518426 4.6895 BFGS: 120 16:57:23 -980.767253 3.7662 BFGS: 121 16:57:23 -979.224453 4.6414 BFGS: 122 16:57:24 -981.454574 3.1565 BFGS: 123 16:57:25 -978.536965 4.6787 BFGS: 124 16:57:25 -980.774418 3.7690 BFGS: 125 16:57:26 -979.246478 4.6273 BFGS: 126 16:57:27 -981.459902 3.1557 BFGS: 127 16:57:28 -978.555690 4.6650 BFGS: 128 16:57:28 -980.781824 3.7713 BFGS: 129 16:57:29 -979.265594 4.6143 BFGS: 130 16:57:30 -981.464604 3.1569 BFGS: 131 16:57:31 -978.575425 4.6466 BFGS: 132 16:57:31 -980.789525 3.7730 BFGS: 133 16:57:32 -979.281318 4.6028 BFGS: 134 16:57:33 -981.468582 3.1606 BFGS: 135 16:57:34 -978.595892 4.6253 BFGS: 136 16:57:34 -980.797322 3.7744 BFGS: 137 16:57:35 -979.294325 4.5929 BFGS: 138 16:57:36 -981.472024 3.1658 BFGS: 139 16:57:37 -978.616168 4.6036 BFGS: 140 16:57:37 -980.804940 3.7757 BFGS: 141 16:57:38 -979.305822 4.5842 BFGS: 142 16:57:38 -981.475228 3.1715 BFGS: 143 16:57:39 -978.635379 4.5840 BFGS: 144 16:57:40 -980.812191 3.7771 BFGS: 145 16:57:40 -979.316888 4.5762 BFGS: 146 16:57:41 -981.478440 3.1765 BFGS: 147 16:57:42 -978.653060 4.5674 BFGS: 148 16:57:43 -980.819010 3.7787 BFGS: 149 16:57:44 -979.328187 4.5685 BFGS: 150 16:57:44 -981.481795 3.1805 BFGS: 151 16:57:45 -978.669152 4.5539 BFGS: 152 16:57:45 -980.825424 3.7803 BFGS: 153 16:57:46 -979.339927 4.5610 BFGS: 154 16:57:46 -981.485318 3.1833 BFGS: 155 16:57:47 -978.683881 4.5428 BFGS: 156 16:57:48 -980.831520 3.7821 BFGS: 157 16:57:48 -979.351951 4.5535 BFGS: 158 16:57:49 -981.488956 3.1851 BFGS: 159 16:57:50 -978.697616 4.5331 BFGS: 160 16:57:51 -980.837398 3.7838 BFGS: 161 16:57:51 -979.363903 4.5462 BFGS: 162 16:57:52 -981.492526 3.1865 BFGS: 163 16:57:53 -978.708602 4.5265 BFGS: 164 16:57:53 -980.842227 3.7853 BFGS: 165 16:57:54 -979.377603 4.5369 BFGS: 166 16:57:54 -981.496892 3.1843 BFGS: 167 16:57:55 -978.720021 4.5184 BFGS: 168 16:57:56 -980.847783 3.7871 BFGS: 169 16:57:56 -979.388822 4.5303 BFGS: 170 16:57:57 -981.500466 3.1856 BFGS: 171 16:57:57 -978.732655 4.5099 BFGS: 172 16:57:58 -980.853485 3.7885 BFGS: 173 16:57:58 -979.398350 4.5245 BFGS: 174 16:57:58 -981.503618 3.1882 BFGS: 175 16:57:58 -978.745601 4.4992 BFGS: 176 16:57:59 -980.859167 3.7899 BFGS: 177 16:57:59 -979.406587 4.5196 BFGS: 178 16:58:00 -981.506505 3.1917 BFGS: 179 16:58:01 -978.758401 4.4880 BFGS: 180 16:58:02 -980.864720 3.7911 BFGS: 181 16:58:02 -979.413986 4.5154 BFGS: 182 16:58:03 -981.509246 3.1953 BFGS: 183 16:58:04 -978.770652 4.4770 BFGS: 184 16:58:04 -980.870041 3.7924 BFGS: 185 16:58:05 -979.421029 4.5115 BFGS: 186 16:58:06 -981.511972 3.1987 BFGS: 187 16:58:06 -978.782102 4.4671 BFGS: 188 16:58:07 -980.875089 3.7936 BFGS: 189 16:58:08 -979.428056 4.5077 BFGS: 190 16:58:08 -981.514762 3.2016 BFGS: 191 16:58:09 -978.792675 4.4585 BFGS: 192 16:58:10 -980.879868 3.7948 BFGS: 193 16:58:11 -979.435255 4.5037 BFGS: 194 16:58:12 -981.517649 3.2037 BFGS: 195 16:58:12 -978.844425 4.4142 BFGS: 196 16:58:13 -980.901884 3.8023 BFGS: 197 16:58:14 -979.421913 4.5240 BFGS: 198 16:58:14 -981.508947 3.2582 BFGS: 199 16:58:15 -978.954374 4.3266 BFGS: 200 16:58:16 -980.943108 3.8157 BFGS: 201 16:58:16 -979.383094 4.5710 BFGS: 202 16:58:17 -981.486412 3.3643 BFGS: 203 16:58:17 -979.056926 4.2471 BFGS: 204 16:58:18 -980.978494 3.8260 BFGS: 205 16:58:19 -979.346225 4.6118 BFGS: 206 16:58:19 -981.466507 3.4487 BFGS: 207 16:58:20 -979.135967 4.1819 BFGS: 208 16:58:20 -981.008273 3.8344 BFGS: 209 16:58:21 -979.312539 4.6497 BFGS: 210 16:58:22 -981.449573 3.5153 BFGS: 211 16:58:22 -979.196006 4.1346 BFGS: 212 16:58:23 -981.032717 3.8410 BFGS: 213 16:58:24 -979.283396 4.6837 BFGS: 214 16:58:24 -981.435786 3.5664 BFGS: 215 16:58:25 -979.240619 4.1016 BFGS: 216 16:58:25 -981.052187 3.8467 BFGS: 217 16:58:26 -979.259530 4.7145 BFGS: 218 16:58:27 -981.425182 3.6047 BFGS: 219 16:58:27 -979.273210 4.0793 BFGS: 220 16:58:28 -981.067347 3.8516 BFGS: 221 16:58:28 -979.240464 4.7415 BFGS: 222 16:58:29 -981.417432 3.6331 BFGS: 223 16:58:29 -979.297249 4.0631 BFGS: 224 16:58:30 -981.079193 3.8556 BFGS: 225 16:58:31 -979.241760 4.7485 BFGS: 226 16:58:31 -981.415015 3.6476 BFGS: 227 16:58:32 -979.313180 4.0534 BFGS: 228 16:58:33 -981.087447 3.8586 BFGS: 229 16:58:33 -979.254280 4.7438 BFGS: 230 16:58:34 -981.416410 3.6526 BFGS: 231 16:58:35 -979.324610 4.0470 BFGS: 232 16:58:37 -981.093538 3.8609 BFGS: 233 16:58:38 -979.268314 4.7369 BFGS: 234 16:58:38 -981.419141 3.6543 BFGS: 235 16:58:39 -979.334827 4.0412 BFGS: 236 16:58:39 -981.099019 3.8630 BFGS: 237 16:58:40 -979.282133 4.7295 BFGS: 238 16:58:40 -981.422134 3.6553 BFGS: 239 16:58:41 -979.345002 4.0353 BFGS: 240 16:58:41 -981.104472 3.8648 BFGS: 241 16:58:42 -979.295072 4.7224 BFGS: 242 16:58:43 -981.424976 3.6567 BFGS: 243 16:58:43 -979.355406 4.0292 BFGS: 244 16:58:44 -981.110041 3.8665 BFGS: 245 16:58:45 -979.307006 4.7158 BFGS: 246 16:58:45 -981.427564 3.6585 BFGS: 247 16:58:46 -979.365937 4.0229 BFGS: 248 16:58:46 -981.115687 3.8681 BFGS: 249 16:58:47 -979.318067 4.7096 BFGS: 250 16:58:48 -981.429937 3.6608 BFGS: 251 16:58:48 -979.376387 4.0165 BFGS: 252 16:58:49 -981.121312 3.8695 BFGS: 253 16:58:50 -979.328480 4.7037 BFGS: 254 16:58:50 -981.432179 3.6632 BFGS: 255 16:58:51 -979.386566 4.0103 BFGS: 256 16:58:52 -981.126825 3.8709 BFGS: 257 16:58:52 -979.338474 4.6979 BFGS: 258 16:58:53 -981.434117 3.6663 BFGS: 259 16:58:54 -979.397464 4.0008 BFGS: 260 16:58:55 -981.132677 3.8726 BFGS: 261 16:58:55 -979.347520 4.6938 BFGS: 262 16:58:56 -981.435964 3.6696 BFGS: 263 16:58:57 -979.407022 3.9946 BFGS: 264 16:58:57 -981.137944 3.8739 BFGS: 265 16:58:58 -979.357743 4.6879 BFGS: 266 16:58:58 -981.438270 3.6714 BFGS: 267 16:58:59 -979.415752 3.9897 BFGS: 268 16:58:59 -981.142805 3.8751 BFGS: 269 16:59:00 -979.368648 4.6812 BFGS: 270 16:59:00 -981.440879 3.6724 BFGS: 271 16:59:01 -979.424113 3.9855 BFGS: 272 16:59:02 -981.147476 3.8762 BFGS: 273 16:59:02 -979.379706 4.6741 BFGS: 274 16:59:03 -981.443584 3.6730 BFGS: 275 16:59:04 -979.432427 3.9810 BFGS: 276 16:59:04 -981.152118 3.8773 BFGS: 277 16:59:05 -979.390538 4.6671 BFGS: 278 16:59:06 -981.446239 3.6737 BFGS: 279 16:59:06 -979.440823 3.9761 BFGS: 280 16:59:07 -981.156799 3.8783 BFGS: 281 16:59:07 -979.400965 4.6602 BFGS: 282 16:59:08 -981.448776 3.6747 BFGS: 283 16:59:08 -979.449294 3.9706 BFGS: 284 16:59:08 -981.161520 3.8793 BFGS: 285 16:59:09 -979.410957 4.6536 BFGS: 286 16:59:09 -981.451189 3.6758 BFGS: 287 16:59:10 -979.457767 3.9649 BFGS: 288 16:59:10 -981.166249 3.8803 BFGS: 289 16:59:11 -979.420570 4.6472 BFGS: 290 16:59:11 -981.453504 3.6771 BFGS: 291 16:59:12 -979.466158 3.9591 BFGS: 292 16:59:12 -981.170945 3.8812 BFGS: 293 16:59:13 -979.429886 4.6410 BFGS: 294 16:59:14 -981.455753 3.6785 BFGS: 295 16:59:14 -979.474406 3.9535 BFGS: 296 16:59:15 -981.175578 3.8820 BFGS: 297 16:59:15 -979.438973 4.6350 BFGS: 298 16:59:16 -981.457966 3.6798 BFGS: 299 16:59:16 -979.482479 3.9482 BFGS: 300 16:59:16 -981.180130 3.8829 BFGS: 301 16:59:17 -979.447876 4.6291 BFGS: 302 16:59:17 -981.460158 3.6812 BFGS: 303 16:59:18 -979.490367 3.9431 BFGS: 304 16:59:18 -981.184596 3.8837 BFGS: 305 16:59:19 -979.456620 4.6233 BFGS: 306 16:59:19 -981.462336 3.6824 BFGS: 307 16:59:20 -979.498076 3.9383 BFGS: 308 16:59:20 -981.188978 3.8845 BFGS: 309 16:59:21 -979.465214 4.6176 BFGS: 310 16:59:22 -981.464501 3.6837 BFGS: 311 16:59:22 -979.505617 3.9337 BFGS: 312 16:59:23 -981.193280 3.8852 BFGS: 313 16:59:23 -979.473660 4.6120 BFGS: 314 16:59:24 -981.466652 3.6849 BFGS: 315 16:59:24 -979.512998 3.9294 BFGS: 316 16:59:25 -981.197506 3.8860 BFGS: 317 16:59:25 -979.481963 4.6065 BFGS: 318 16:59:26 -981.468788 3.6860 BFGS: 319 16:59:27 -979.520228 3.9251 BFGS: 320 16:59:27 -981.201658 3.8867 BFGS: 321 16:59:28 -979.490128 4.6010 BFGS: 322 16:59:28 -981.470909 3.6871 BFGS: 323 16:59:29 -979.527310 3.9211 BFGS: 324 16:59:29 -981.205740 3.8874 BFGS: 325 16:59:30 -979.498165 4.5957 BFGS: 326 16:59:31 -981.473016 3.6882 BFGS: 327 16:59:31 -979.534248 3.9171 BFGS: 328 16:59:32 -981.209752 3.8881 BFGS: 329 16:59:33 -979.506086 4.5904 BFGS: 330 16:59:34 -981.475111 3.6892 BFGS: 331 16:59:34 -979.541044 3.9133 BFGS: 332 16:59:35 -981.213694 3.8887 BFGS: 333 16:59:35 -979.513902 4.5851 BFGS: 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-981.239606 3.8928 BFGS: 361 16:59:51 -979.566213 4.5495 BFGS: 362 16:59:51 -981.491527 3.6957 BFGS: 363 16:59:52 -979.591172 3.8859 BFGS: 364 16:59:52 -981.243112 3.8933 BFGS: 365 16:59:52 -979.573362 4.5446 BFGS: 366 16:59:53 -981.493522 3.6964 BFGS: 367 16:59:53 -979.597029 3.8828 BFGS: 368 16:59:54 -981.246580 3.8938 BFGS: 369 16:59:54 -979.580429 4.5397 BFGS: 370 16:59:54 -981.495500 3.6970 BFGS: 371 16:59:55 -979.602817 3.8798 BFGS: 372 16:59:55 -981.250011 3.8943 BFGS: 373 16:59:56 -979.587413 4.5349 BFGS: 374 16:59:56 -981.497460 3.6977 BFGS: 375 16:59:57 -979.608537 3.8769 BFGS: 376 16:59:58 -981.253406 3.8948 BFGS: 377 16:59:58 -979.594315 4.5301 BFGS: 378 16:59:59 -981.499401 3.6983 BFGS: 379 16:59:59 -979.614193 3.8740 BFGS: 380 17:00:00 -981.256767 3.8953 BFGS: 381 17:00:00 -979.601135 4.5253 BFGS: 382 17:00:01 -981.501324 3.6989 BFGS: 383 17:00:01 -979.619785 3.8711 BFGS: 384 17:00:01 -981.260094 3.8957 BFGS: 385 17:00:02 -979.607876 4.5207 BFGS: 386 17:00:02 -981.503228 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0.6940 BFGS: 1350 17:04:16 -983.356184 0.6862 BFGS: 1351 17:04:16 -983.359842 0.6784 BFGS: 1352 17:04:16 -983.363455 0.6707 BFGS: 1353 17:04:17 -983.367022 0.6629 BFGS: 1354 17:04:17 -983.370544 0.6551 BFGS: 1355 17:04:17 -983.374020 0.6473 BFGS: 1356 17:04:17 -983.377451 0.6396 BFGS: 1357 17:04:17 -983.380837 0.6318 BFGS: 1358 17:04:17 -983.384178 0.6240 BFGS: 1359 17:04:18 -983.387474 0.6163 BFGS: 1360 17:04:18 -983.390726 0.6085 BFGS: 1361 17:04:18 -983.393934 0.6008 BFGS: 1362 17:04:19 -983.397098 0.5930 BFGS: 1363 17:04:19 -983.400218 0.5853 BFGS: 1364 17:04:19 -983.403294 0.5775 BFGS: 1365 17:04:19 -983.406328 0.5698 BFGS: 1366 17:04:20 -983.409318 0.5620 BFGS: 1367 17:04:20 -983.412266 0.5543 BFGS: 1368 17:04:20 -983.415172 0.5465 BFGS: 1369 17:04:21 -983.418035 0.5388 BFGS: 1370 17:04:21 -983.420857 0.5310 BFGS: 1371 17:04:21 -983.423638 0.5233 BFGS: 1372 17:04:22 -983.426378 0.5155 BFGS: 1373 17:04:22 -983.429077 0.5078 BFGS: 1374 17:04:22 -983.431736 0.5000 BFGS: 1375 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0.2967 BFGS: 1401 17:04:27 -983.490333 0.2907 BFGS: 1402 17:04:27 -983.492116 0.2822 BFGS: 1403 17:04:27 -983.493862 0.2751 BFGS: 1404 17:04:27 -983.495601 0.2672 BFGS: 1405 17:04:28 -983.497318 0.2597 BFGS: 1406 17:04:28 -983.499024 0.2520 BFGS: 1407 17:04:28 -983.500716 0.2444 BFGS: 1408 17:04:28 -983.502396 0.2367 BFGS: 1409 17:04:28 -983.504066 0.2290 BFGS: 1410 17:04:28 -983.505727 0.2214 BFGS: 1411 17:04:28 -983.507381 0.2137 BFGS: 1412 17:04:29 -983.509029 0.2060 BFGS: 1413 17:04:29 -983.510673 0.1983 BFGS: 1414 17:04:29 -983.512307 0.1907 BFGS: 1415 17:04:29 -983.513980 0.1807 BFGS: 1416 17:04:29 -983.515604 0.1752 BFGS: 1417 17:04:29 -983.517260 0.1664 BFGS: 1418 17:04:29 -983.518899 0.1630 BFGS: 1419 17:04:30 -983.520555 0.1606 BFGS: 1420 17:04:30 -983.522210 0.1587 BFGS: 1421 17:04:30 -983.523880 0.1565 BFGS: 1422 17:04:31 -983.525557 0.1567 BFGS: 1423 17:04:31 -983.527251 0.1589 BFGS: 1424 17:04:31 -983.528959 0.1611 BFGS: 1425 17:04:31 -983.530686 0.1633 BFGS: 1426 17:04:31 -983.532433 0.1654 BFGS: 1427 17:04:31 -983.534202 0.1676 BFGS: 1428 17:04:32 -983.535995 0.1696 BFGS: 1429 17:04:32 -983.537816 0.1717 BFGS: 1430 17:04:32 -983.539664 0.1737 BFGS: 1431 17:04:32 -983.541543 0.1757 BFGS: 1432 17:04:33 -983.543454 0.1777 BFGS: 1433 17:04:33 -983.545400 0.1796 BFGS: 1434 17:04:33 -983.547383 0.1815 BFGS: 1435 17:04:33 -983.549404 0.1833 BFGS: 1436 17:04:34 -983.551466 0.1851 BFGS: 1437 17:04:34 -983.553571 0.1868 BFGS: 1438 17:04:35 -983.555720 0.1885 BFGS: 1439 17:04:35 -983.557917 0.1902 BFGS: 1440 17:04:35 -983.560163 0.1918 BFGS: 1441 17:04:36 -983.562459 0.1933 BFGS: 1442 17:04:36 -983.564809 0.1948 BFGS: 1443 17:04:36 -983.567215 0.1963 BFGS: 1444 17:04:36 -983.569677 0.1977 BFGS: 1445 17:04:37 -983.572200 0.1990 BFGS: 1446 17:04:37 -983.574784 0.2003 BFGS: 1447 17:04:37 -983.577432 0.2015 BFGS: 1448 17:04:37 -983.580147 0.2027 BFGS: 1449 17:04:37 -983.582931 0.2037 BFGS: 1450 17:04:37 -983.585786 0.2047 BFGS: 1451 17:04:37 -983.588715 0.2057 BFGS: 1452 17:04:38 -983.591719 0.2066 BFGS: 1453 17:04:38 -983.594803 0.2074 BFGS: 1454 17:04:38 -983.597968 0.2081 BFGS: 1455 17:04:38 -983.601218 0.2087 BFGS: 1456 17:04:38 -983.604555 0.2092 BFGS: 1457 17:04:39 -983.607982 0.2097 BFGS: 1458 17:04:39 -983.611504 0.2100 BFGS: 1459 17:04:39 -983.615122 0.2103 BFGS: 1460 17:04:39 -983.618841 0.2104 BFGS: 1461 17:04:40 -983.622666 0.2105 BFGS: 1462 17:04:40 -983.626599 0.2104 BFGS: 1463 17:04:40 -983.630645 0.2102 BFGS: 1464 17:04:40 -983.634810 0.2098 BFGS: 1465 17:04:41 -983.639099 0.2094 BFGS: 1466 17:04:41 -983.643517 0.2087 BFGS: 1467 17:04:41 -983.648072 0.2083 BFGS: 1468 17:04:41 -983.652769 0.2152 BFGS: 1469 17:04:42 -983.657619 0.2222 BFGS: 1470 17:04:42 -983.662627 0.2290 BFGS: 1471 17:04:42 -983.667811 0.2359 BFGS: 1472 17:04:42 -983.673174 0.2426 BFGS: 1473 17:04:43 -983.678743 0.2494 BFGS: 1474 17:04:43 -983.684518 0.2558 BFGS: 1475 17:04:43 -983.690553 0.2625 BFGS: 1476 17:04:44 -983.696824 0.2685 BFGS: 1477 17:04:44 -983.703454 0.2753 BFGS: 1478 17:04:44 -983.709875 0.2798 BFGS: 1479 17:04:44 -983.715866 0.2857 BFGS: 1480 17:04:44 -983.721478 0.2868 BFGS: 1481 17:04:45 -983.726738 0.2927 BFGS: 1482 17:04:45 -983.731696 0.2884 BFGS: 1483 17:04:45 -983.736361 0.2965 BFGS: 1484 17:04:45 -983.740794 0.2839 BFGS: 1485 17:04:46 -983.744978 0.2958 BFGS: 1486 17:04:46 -983.748984 0.2776 BFGS: 1487 17:04:46 -983.752792 0.2846 BFGS: 1488 17:04:47 -983.756463 0.2698 BFGS: 1489 17:04:47 -983.759995 0.2674 BFGS: 1490 17:04:47 -983.763423 0.2545 BFGS: 1491 17:04:47 -983.766751 0.2454 BFGS: 1492 17:04:47 -983.769870 0.2315 BFGS: 1493 17:04:47 -983.772413 0.2202 BFGS: 1494 17:04:48 -983.774608 0.2082 BFGS: 1495 17:04:48 -983.776529 0.1971 BFGS: 1496 17:04:48 -983.778254 0.1860 BFGS: 1497 17:04:48 -983.779819 0.1754 BFGS: 1498 17:04:48 -983.781255 0.1648 BFGS: 1499 17:04:48 -983.782582 0.1546 BFGS: 1500 17:04:49 -983.783812 0.1445 BFGS: 1501 17:04:49 -983.784941 0.1346 BFGS: 1502 17:04:49 -983.786022 0.1232 BFGS: 1503 17:04:49 -983.787006 0.1151 BFGS: 1504 17:04:50 -983.787925 0.1051 BFGS: 1505 17:04:50 -983.788771 0.0957 BFGS: 1506 17:04:50 -983.789551 0.0862 BFGS: 1507 17:04:50 -983.790265 0.0770 BFGS: 1508 17:04:51 -983.790916 0.0679 BFGS: 1509 17:04:51 -983.791504 0.0590 BFGS: 1510 17:04:51 -983.792029 0.0521 BFGS: 1511 17:04:51 -983.792493 0.0457 BFGS: 1512 17:04:52 -983.792896 0.0395 BFGS: 1513 17:04:52 -983.793238 0.0335 BFGS: 1514 17:04:52 -983.793518 0.0277 BFGS: 1515 17:04:52 -983.793738 0.0224 BFGS: 1516 17:04:52 -983.793897 0.0176 BFGS: 1517 17:04:53 -983.793996 0.0139 BFGS: 1518 17:04:53 -983.794039 0.0118 BFGS: 1519 17:04:53 -983.794064 0.0107 BFGS: 1520 17:04:54 -983.794127 0.0070 BFGS: 1521 17:04:54 -983.794163 0.0044 BFGS: 1522 17:04:55 -983.794183 0.0038 BFGS: 1523 17:04:55 -983.794194 0.0038 BFGS: 1524 17:04:55 -983.794206 0.0031 BFGS: 1525 17:04:55 -983.794213 0.0015 BFGS: 1526 17:04:56 -983.794215 0.0003 BFGS: 1527 17:04:56 -983.794215 0.0003 BFGS: 1528 17:04:56 -983.794215 0.0002 BFGS: 1529 17:04:57 -983.794215 0.0001 BFGS: 1530 17:04:57 -983.794215 0.0001 BFGS: 1531 17:04:57 -983.794215 0.0001 BFGS: 1532 17:04:58 -983.794215 0.0001 BFGS: 1533 17:04:58 -983.794215 0.0001 BFGS: 1534 17:04:58 -983.794215 0.0001 BFGS: 1535 17:04:59 -983.794215 0.0001 BFGS: 1536 17:04:59 -983.794215 0.0000 BFGS: 1537 17:04:59 -983.794215 0.0000 BFGS: 1538 17:04:59 -983.794215 0.0000 BFGS: 1539 17:05:00 -983.794215 0.0000 BFGS: 1540 17:05:00 -983.794215 0.0000 BFGS: 1541 17:05:00 -983.794215 0.0000 BFGS: 1542 17:05:00 -983.794215 0.0000 BFGS: 1543 17:05:01 -983.794215 0.0000 BFGS: 1544 17:05:01 -983.794215 0.0000 BFGS: 1545 17:05:01 -983.794215 0.0000 BFGS: 1546 17:05:02 -983.794215 0.0000 BFGS: 1547 17:05:02 -983.794215 0.0000 BFGS: 1548 17:05:02 -983.794215 0.0000 BFGS: 1549 17:05:03 -983.794215 0.0000 BFGS: 1550 17:05:03 -983.794215 0.0000 BFGS: 1551 17:05:03 -983.794215 0.0000 BFGS: 1552 17:05:03 -983.794215 0.0000 BFGS: 1553 17:05:04 -983.794215 0.0000 BFGS: 1554 17:05:04 -983.794215 0.0000 BFGS: 1555 17:05:04 -983.794215 0.0000 BFGS: 1556 17:05:05 -983.794215 0.0000 BFGS: 1557 17:05:05 -983.794215 0.0000 BFGS: 1558 17:05:05 -983.794215 0.0000 BFGS: 1559 17:05:06 -983.794215 0.0000 Minimization converged after 1559 steps. Maximum force component: 8.826633193506759e-09 eV/Angstrom Maximum stress component: 1.370773220875085e-10 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 = [[1.06105942e-31 5.91132083e-01 9.04918650e-02] [8.37764479e-32 4.08867917e-01 9.04918650e-02] [0.00000000e+00 5.91132083e-01 9.09508135e-01] [0.00000000e+00 4.08867917e-01 9.09508135e-01] [5.00000000e-01 9.11320827e-02 5.90491865e-01] [5.00000000e-01 9.08867917e-01 5.90491865e-01] [5.00000000e-01 9.11320827e-02 4.09508135e-01] [5.00000000e-01 9.08867917e-01 4.09508135e-01] [7.53509989e-01 9.20935100e-01 1.94349764e-16] [2.46490011e-01 7.90648996e-02 1.94349764e-16] [2.46490011e-01 9.20935100e-01 1.94349764e-16] [7.53509989e-01 7.90648996e-02 1.94349764e-16] [2.53509989e-01 4.20935100e-01 5.00000000e-01] [7.46490011e-01 5.79064900e-01 5.00000000e-01] [7.46490011e-01 4.20935100e-01 5.00000000e-01] [2.53509989e-01 5.79064900e-01 5.00000000e-01] [9.41186516e-01 0.00000000e+00 4.09610065e-01] [5.88134843e-02 0.00000000e+00 4.09610065e-01] [5.88134843e-02 0.00000000e+00 5.90389935e-01] [9.41186516e-01 0.00000000e+00 5.90389935e-01] [4.41186516e-01 5.00000000e-01 9.09610065e-01] [5.58813484e-01 5.00000000e-01 9.09610065e-01] [5.58813484e-01 5.00000000e-01 9.03899347e-02] [4.41186516e-01 5.00000000e-01 9.03899347e-02] [3.15338969e-01 4.19951554e-01 7.53692364e-01] [6.84661031e-01 5.80048446e-01 7.53692364e-01] [6.84661031e-01 4.19951554e-01 2.46307636e-01] [3.15338969e-01 5.80048446e-01 2.46307636e-01] [8.15338969e-01 9.19951554e-01 2.53692364e-01] [1.84661031e-01 8.00484455e-02 2.53692364e-01] [1.84661031e-01 9.19951554e-01 7.46307636e-01] [8.15338969e-01 8.00484455e-02 7.46307636e-01] [6.84661031e-01 5.80048446e-01 2.46307636e-01] [3.15338969e-01 4.19951554e-01 2.46307636e-01] [3.15338969e-01 5.80048446e-01 7.53692364e-01] [6.84661031e-01 4.19951554e-01 7.53692364e-01] [1.84661031e-01 8.00484455e-02 7.46307636e-01] [8.15338969e-01 9.19951554e-01 7.46307636e-01] [8.15338969e-01 8.00484455e-02 2.53692364e-01] [1.84661031e-01 9.19951554e-01 2.53692364e-01] [3.95946097e-01 3.73318128e-01 8.34885538e-01] [6.04053903e-01 6.26681872e-01 8.34885538e-01] [6.04053903e-01 3.73318128e-01 1.65114462e-01] [3.95946097e-01 6.26681872e-01 1.65114462e-01] [8.95946097e-01 8.73318128e-01 3.34885538e-01] [1.04053903e-01 1.26681872e-01 3.34885538e-01] [1.04053903e-01 8.73318128e-01 6.65114462e-01] [8.95946097e-01 1.26681872e-01 6.65114462e-01] [6.04053903e-01 6.26681872e-01 1.65114462e-01] [3.95946097e-01 3.73318128e-01 1.65114462e-01] [3.95946097e-01 6.26681872e-01 8.34885538e-01] [6.04053903e-01 3.73318128e-01 8.34885538e-01] [1.04053903e-01 1.26681872e-01 6.65114462e-01] [8.95946097e-01 8.73318128e-01 6.65114462e-01] [8.95946097e-01 1.26681872e-01 3.34885538e-01] [1.04053903e-01 8.73318128e-01 3.34885538e-01] [2.85831894e-01 3.41443662e-01 6.25880359e-01] [7.14168106e-01 6.58556338e-01 6.25880359e-01] [7.14168106e-01 3.41443662e-01 3.74119641e-01] [2.85831894e-01 6.58556338e-01 3.74119641e-01] [7.85831894e-01 8.41443662e-01 1.25880359e-01] [2.14168106e-01 1.58556338e-01 1.25880359e-01] [2.14168106e-01 8.41443662e-01 8.74119641e-01] [7.85831894e-01 1.58556338e-01 8.74119641e-01] [7.14168106e-01 6.58556338e-01 3.74119641e-01] [2.85831894e-01 3.41443662e-01 3.74119641e-01] [2.85831894e-01 6.58556338e-01 6.25880359e-01] [7.14168106e-01 3.41443662e-01 6.25880359e-01] [2.14168106e-01 1.58556338e-01 8.74119641e-01] [7.85831894e-01 8.41443662e-01 8.74119641e-01] [7.85831894e-01 1.58556338e-01 1.25880359e-01] [2.14168106e-01 8.41443662e-01 1.25880359e-01] [4.48104608e-01 2.49447317e-01 7.84745364e-01] [5.51895392e-01 7.50552683e-01 7.84745364e-01] [5.51895392e-01 2.49447317e-01 2.15254636e-01] [4.48104608e-01 7.50552683e-01 2.15254636e-01] [9.48104608e-01 7.49447317e-01 2.84745364e-01] [5.18953924e-02 2.50552683e-01 2.84745364e-01] [5.18953924e-02 7.49447317e-01 7.15254636e-01] [9.48104608e-01 2.50552683e-01 7.15254636e-01] [5.51895392e-01 7.50552683e-01 2.15254636e-01] [4.48104608e-01 2.49447317e-01 2.15254636e-01] [4.48104608e-01 7.50552683e-01 7.84745364e-01] [5.51895392e-01 2.49447317e-01 7.84745364e-01] [5.18953924e-02 2.50552683e-01 7.15254636e-01] [9.48104608e-01 7.49447317e-01 7.15254636e-01] [9.48104608e-01 2.50552683e-01 2.84745364e-01] [5.18953924e-02 7.49447317e-01 2.84745364e-01] [3.38903823e-01 2.13849588e-01 5.78970395e-01] [6.61096177e-01 7.86150412e-01 5.78970395e-01] [6.61096177e-01 2.13849588e-01 4.21029605e-01] [3.38903823e-01 7.86150412e-01 4.21029605e-01] [8.38903823e-01 7.13849588e-01 7.89703954e-02] [1.61096177e-01 2.86150412e-01 7.89703954e-02] [1.61096177e-01 7.13849588e-01 9.21029605e-01] [8.38903823e-01 2.86150412e-01 9.21029605e-01] [6.61096177e-01 7.86150412e-01 4.21029605e-01] [3.38903823e-01 2.13849588e-01 4.21029605e-01] [3.38903823e-01 7.86150412e-01 5.78970395e-01] [6.61096177e-01 2.13849588e-01 5.78970395e-01] [1.61096177e-01 2.86150412e-01 9.21029605e-01] [8.38903823e-01 7.13849588e-01 9.21029605e-01] [8.38903823e-01 2.86150412e-01 7.89703954e-02] [1.61096177e-01 7.13849588e-01 7.89703954e-02] [4.18589766e-01 1.66605880e-01 6.60567537e-01] [5.81410234e-01 8.33394120e-01 6.60567537e-01] [5.81410234e-01 1.66605880e-01 3.39432463e-01] [4.18589766e-01 8.33394120e-01 3.39432463e-01] [9.18589766e-01 6.66605880e-01 1.60567537e-01] [8.14102340e-02 3.33394120e-01 1.60567537e-01] [8.14102340e-02 6.66605880e-01 8.39432463e-01] [9.18589766e-01 3.33394120e-01 8.39432463e-01] [5.81410234e-01 8.33394120e-01 3.39432463e-01] [4.18589766e-01 1.66605880e-01 3.39432463e-01] [4.18589766e-01 8.33394120e-01 6.60567537e-01] [5.81410234e-01 1.66605880e-01 6.60567537e-01] [8.14102340e-02 3.33394120e-01 8.39432463e-01] [9.18589766e-01 6.66605880e-01 8.39432463e-01] [9.18589766e-01 3.33394120e-01 1.60567537e-01] [8.14102340e-02 6.66605880e-01 1.60567537e-01]] cellpar = Cell([[14.20925785314826, 0.0, 0.0], [0.0, 9.173720430528704, 6.212928473592456e-34], [0.0, 2.2677355171584403e-31, 9.295708726624715]]) forces = [[ 0.00000000e+00 -9.26402666e-10 -7.43611433e-10] [ 0.00000000e+00 9.26402666e-10 -7.43611433e-10] [ 0.00000000e+00 -9.26402666e-10 7.43611433e-10] [ 0.00000000e+00 9.26402666e-10 7.43611433e-10] [ 0.00000000e+00 -9.26402666e-10 -7.43611433e-10] [ 0.00000000e+00 9.26402666e-10 -7.43611433e-10] [ 0.00000000e+00 -9.26402666e-10 7.43611433e-10] [ 0.00000000e+00 9.26402666e-10 7.43611433e-10] [ 1.89217445e-09 -1.58572414e-09 -5.86641696e-29] [-1.89217445e-09 1.58572414e-09 1.07393622e-43] [-1.89217445e-09 -1.58572414e-09 -1.07393622e-43] [ 1.89217445e-09 1.58572414e-09 1.07393622e-43] [ 1.89217445e-09 -1.58572414e-09 -1.07393622e-43] [-1.89217445e-09 1.58572414e-09 1.07393622e-43] [-1.89217445e-09 -1.58572414e-09 -1.07393622e-43] [ 1.89217445e-09 1.58572414e-09 1.07393622e-43] [-5.79228108e-09 5.78943152e-29 -2.21934349e-09] [ 5.79228108e-09 -5.41420154e-41 -2.21934349e-09] [ 5.79228108e-09 5.41420154e-41 2.21934349e-09] [-5.79228108e-09 5.41420154e-41 2.21934349e-09] [-5.79228108e-09 1.15788630e-28 -2.21934349e-09] [ 5.79228108e-09 -5.41420154e-41 -2.21934349e-09] [ 5.79228108e-09 5.41420154e-41 2.21934349e-09] [-5.79228108e-09 -5.78943152e-29 2.21934349e-09] [ 5.10941116e-09 -7.59156820e-10 2.95851765e-09] [-5.10941116e-09 7.59156820e-10 2.95851765e-09] [-5.10941116e-09 -7.59156820e-10 -2.95851765e-09] [ 5.10941116e-09 7.59156820e-10 -2.95851765e-09] [ 5.10941116e-09 -7.59156820e-10 2.95851765e-09] [-5.10941116e-09 7.59156820e-10 2.95851765e-09] [-5.10941116e-09 -7.59156820e-10 -2.95851765e-09] [ 5.10941116e-09 7.59156820e-10 -2.95851765e-09] [-5.10941116e-09 7.59156820e-10 -2.95851765e-09] [ 5.10941116e-09 -7.59156820e-10 -2.95851765e-09] [ 5.10941116e-09 7.59156820e-10 2.95851765e-09] [-5.10941116e-09 -7.59156820e-10 2.95851765e-09] [-5.10941116e-09 7.59156820e-10 -2.95851765e-09] [ 5.10941116e-09 -7.59156820e-10 -2.95851765e-09] [ 5.10941116e-09 7.59156820e-10 2.95851765e-09] [-5.10941116e-09 -7.59156820e-10 2.95851765e-09] [-1.64740149e-09 5.00471663e-09 1.31728433e-10] [ 1.64740149e-09 -5.00471663e-09 1.31728433e-10] [ 1.64740149e-09 5.00471663e-09 -1.31728433e-10] [-1.64740149e-09 -5.00471663e-09 -1.31728433e-10] [-1.64740149e-09 5.00471663e-09 1.31728433e-10] [ 1.64740149e-09 -5.00471663e-09 1.31728433e-10] [ 1.64740149e-09 5.00471663e-09 -1.31728433e-10] [-1.64740149e-09 -5.00471663e-09 -1.31728433e-10] [ 1.64740149e-09 -5.00471663e-09 -1.31728433e-10] [-1.64740149e-09 5.00471663e-09 -1.31728433e-10] [-1.64740149e-09 -5.00471663e-09 1.31728433e-10] [ 1.64740149e-09 5.00471663e-09 1.31728433e-10] [ 1.64740149e-09 -5.00471663e-09 -1.31728433e-10] [-1.64740149e-09 5.00471663e-09 -1.31728433e-10] [-1.64740149e-09 -5.00471663e-09 1.31728433e-10] [ 1.64740149e-09 5.00471663e-09 1.31728433e-10] [ 2.00354799e-09 9.17685696e-10 3.86664537e-10] [-2.00354799e-09 -9.17685696e-10 3.86664537e-10] [-2.00354799e-09 9.17685696e-10 -3.86664537e-10] [ 2.00354799e-09 -9.17685696e-10 -3.86664537e-10] [ 2.00354799e-09 9.17685696e-10 3.86664537e-10] [-2.00354799e-09 -9.17685696e-10 3.86664537e-10] [-2.00354799e-09 9.17685696e-10 -3.86664537e-10] [ 2.00354799e-09 -9.17685696e-10 -3.86664537e-10] [-2.00354799e-09 -9.17685696e-10 -3.86664537e-10] [ 2.00354799e-09 9.17685696e-10 -3.86664537e-10] [ 2.00354799e-09 -9.17685696e-10 3.86664537e-10] [-2.00354799e-09 9.17685696e-10 3.86664537e-10] [-2.00354799e-09 -9.17685696e-10 -3.86664537e-10] [ 2.00354799e-09 9.17685696e-10 -3.86664537e-10] [ 2.00354799e-09 -9.17685696e-10 3.86664537e-10] [-2.00354799e-09 9.17685696e-10 3.86664537e-10] [-8.82663319e-09 2.25106211e-09 3.23508988e-09] [ 8.82663319e-09 -2.25106211e-09 3.23508988e-09] [ 8.82663319e-09 2.25106211e-09 -3.23508988e-09] [-8.82663319e-09 -2.25106211e-09 -3.23508988e-09] [-8.82663319e-09 2.25106211e-09 3.23508988e-09] [ 8.82663319e-09 -2.25106211e-09 3.23508988e-09] [ 8.82663319e-09 2.25106211e-09 -3.23508988e-09] [-8.82663319e-09 -2.25106211e-09 -3.23508988e-09] [ 8.82663319e-09 -2.25106211e-09 -3.23508988e-09] [-8.82663319e-09 2.25106211e-09 -3.23508988e-09] [-8.82663319e-09 -2.25106211e-09 3.23508988e-09] [ 8.82663319e-09 2.25106211e-09 3.23508988e-09] [ 8.82663319e-09 -2.25106211e-09 -3.23508988e-09] [-8.82663319e-09 2.25106211e-09 -3.23508988e-09] [-8.82663319e-09 -2.25106211e-09 3.23508988e-09] [ 8.82663319e-09 2.25106211e-09 3.23508988e-09] [-1.31900802e-09 3.34186017e-09 -9.55458516e-10] [ 1.31900802e-09 -3.34186017e-09 -9.55458516e-10] [ 1.31900802e-09 3.34186017e-09 9.55458516e-10] [-1.31900802e-09 -3.34186017e-09 9.55458516e-10] [-1.31900802e-09 3.34186017e-09 -9.55458516e-10] [ 1.31900802e-09 -3.34186017e-09 -9.55458516e-10] [ 1.31900802e-09 3.34186017e-09 9.55458516e-10] [-1.31900802e-09 -3.34186017e-09 9.55458516e-10] [ 1.31900802e-09 -3.34186017e-09 9.55458516e-10] [-1.31900802e-09 3.34186017e-09 9.55458516e-10] [-1.31900802e-09 -3.34186017e-09 -9.55458516e-10] [ 1.31900802e-09 3.34186017e-09 -9.55458516e-10] [ 1.31900802e-09 -3.34186017e-09 9.55458516e-10] [-1.31900802e-09 3.34186017e-09 9.55458516e-10] [-1.31900802e-09 -3.34186017e-09 -9.55458516e-10] [ 1.31900802e-09 3.34186017e-09 -9.55458516e-10] [-6.88601448e-09 -1.20018475e-09 -3.36563352e-09] [ 6.88601448e-09 1.20018475e-09 -3.36563352e-09] [ 6.88601448e-09 -1.20018475e-09 3.36563352e-09] [-6.88601448e-09 1.20018475e-09 3.36563352e-09] [-6.88601448e-09 -1.20018475e-09 -3.36563352e-09] [ 6.88601448e-09 1.20018475e-09 -3.36563352e-09] [ 6.88601448e-09 -1.20018475e-09 3.36563352e-09] [-6.88601448e-09 1.20018475e-09 3.36563352e-09] [ 6.88601448e-09 1.20018475e-09 3.36563352e-09] [-6.88601448e-09 -1.20018475e-09 3.36563352e-09] [-6.88601448e-09 1.20018475e-09 -3.36563352e-09] [ 6.88601448e-09 -1.20018475e-09 -3.36563352e-09] [ 6.88601448e-09 1.20018475e-09 3.36563352e-09] [-6.88601448e-09 -1.20018475e-09 3.36563352e-09] [-6.88601448e-09 1.20018475e-09 -3.36563352e-09] [ 6.88601448e-09 -1.20018475e-09 -3.36563352e-09]] stress = [ 5.03696135e-12 1.37077322e-10 3.80255052e-11 -2.39158447e-42 0.00000000e+00 0.00000000e+00] energy per atom = -8.090049091990151 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0