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_XiaoShiHao_2017_PHOC__SM_424780295507_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 12:08:21 -1415.568066 9.295368 BFGS: 1 12:08:22 -1445.876128 11.682101 BFGS: 2 12:08:24 -1456.995769 5.676264 BFGS: 3 12:08:25 -1463.799159 4.819102 BFGS: 4 12:08:26 -1456.102119 10.268126 BFGS: 5 12:08:27 -1465.054976 6.648068 BFGS: 6 12:08:28 -1458.079898 7.812902 BFGS: 7 12:08:29 -1468.388302 3.690062 BFGS: 8 12:08:31 -1461.648322 8.923519 BFGS: 9 12:08:32 -1471.080483 4.797318 BFGS: 10 12:08:34 -1468.075765 4.557651 BFGS: 11 12:08:35 -1472.714803 4.237581 BFGS: 12 12:08:37 -1470.023911 6.872436 BFGS: 13 12:08:38 -1471.212873 3.443511 BFGS: 14 12:08:39 -1470.294221 5.559043 BFGS: 15 12:08:41 -1473.158149 2.072611 BFGS: 16 12:08:42 -1473.124775 2.760997 BFGS: 17 12:08:44 -1473.454405 1.746020 BFGS: 18 12:08:45 -1473.322131 1.882272 BFGS: 19 12:08:47 -1473.601518 0.629852 BFGS: 20 12:08:48 -1473.629414 0.523011 BFGS: 21 12:08:49 -1473.667912 0.398653 BFGS: 22 12:08:51 -1473.772353 0.481311 BFGS: 23 12:08:52 -1473.791076 0.270429 BFGS: 24 12:08:54 -1473.802504 0.188233 BFGS: 25 12:08:56 -1473.808866 0.234653 BFGS: 26 12:08:57 -1473.816632 0.296659 BFGS: 27 12:08:59 -1473.825235 0.262724 BFGS: 28 12:09:02 -1473.834100 0.255418 BFGS: 29 12:09:04 -1473.846916 0.215594 BFGS: 30 12:09:06 -1473.863099 0.162787 BFGS: 31 12:09:08 -1473.880468 0.174164 BFGS: 32 12:09:10 -1473.898422 0.172977 BFGS: 33 12:09:13 -1473.916931 0.203250 BFGS: 34 12:09:15 -1473.935969 0.237940 BFGS: 35 12:09:17 -1473.955517 0.269830 BFGS: 36 12:09:20 -1473.975528 0.301137 BFGS: 37 12:09:22 -1473.995922 0.333031 BFGS: 38 12:09:24 -1474.016391 0.365588 BFGS: 39 12:09:26 -1474.037158 0.398167 BFGS: 40 12:09:29 -1474.058261 0.428070 BFGS: 41 12:09:32 -1474.079605 0.452049 BFGS: 42 12:09:34 -1474.100927 0.466524 BFGS: 43 12:09:36 -1474.122388 0.469337 BFGS: 44 12:09:39 -1474.143949 0.457886 BFGS: 45 12:09:41 -1474.165493 0.432185 BFGS: 46 12:09:43 -1474.186842 0.394428 BFGS: 47 12:09:45 -1474.207783 0.348486 BFGS: 48 12:09:47 -1474.228105 0.298664 BFGS: 49 12:09:50 -1474.247644 0.248763 BFGS: 50 12:09:51 -1474.266316 0.201674 BFGS: 51 12:09:53 -1474.284105 0.159480 BFGS: 52 12:09:54 -1474.301037 0.123803 BFGS: 53 12:09:56 -1474.317157 0.100315 BFGS: 54 12:09:58 -1474.332509 0.093519 BFGS: 55 12:09:59 -1474.347129 0.093952 BFGS: 56 12:10:01 -1474.361042 0.102158 BFGS: 57 12:10:02 -1474.374200 0.107687 BFGS: 58 12:10:04 -1474.386769 0.110266 BFGS: 59 12:10:05 -1474.398548 0.111675 BFGS: 60 12:10:06 -1474.409616 0.108931 BFGS: 61 12:10:08 -1474.419902 0.105645 BFGS: 62 12:10:10 -1474.429465 0.098580 BFGS: 63 12:10:11 -1474.438206 0.091354 BFGS: 64 12:10:13 -1474.446159 0.080293 BFGS: 65 12:10:14 -1474.453226 0.081544 BFGS: 66 12:10:16 -1474.459398 0.083204 BFGS: 67 12:10:18 -1474.464211 0.089232 BFGS: 68 12:10:19 -1474.468197 0.095727 BFGS: 69 12:10:21 -1474.471036 0.096498 BFGS: 70 12:10:22 -1474.472919 0.111916 BFGS: 71 12:10:24 -1474.473653 0.100880 BFGS: 72 12:10:25 -1474.474240 0.119926 BFGS: 73 12:10:27 -1474.475856 0.132679 BFGS: 74 12:10:28 -1474.478363 0.169395 BFGS: 75 12:10:29 -1474.480304 0.156669 BFGS: 76 12:10:31 -1474.482457 0.134203 BFGS: 77 12:10:33 -1474.485366 0.114233 BFGS: 78 12:10:34 -1474.489446 0.157372 BFGS: 79 12:10:35 -1474.492197 0.245972 BFGS: 80 12:10:37 -1474.494394 0.289744 BFGS: 81 12:10:39 -1474.496301 0.303119 BFGS: 82 12:10:40 -1474.498302 0.305488 BFGS: 83 12:10:42 -1474.500687 0.305410 BFGS: 84 12:10:43 -1474.503478 0.304251 BFGS: 85 12:10:45 -1474.506608 0.303642 BFGS: 86 12:10:46 -1474.510005 0.303316 BFGS: 87 12:10:48 -1474.513611 0.303294 BFGS: 88 12:10:50 -1474.517384 0.303427 BFGS: 89 12:10:52 -1474.521293 0.303678 BFGS: 90 12:10:53 -1474.525313 0.303993 BFGS: 91 12:10:55 -1474.529427 0.304351 BFGS: 92 12:10:57 -1474.533620 0.304732 BFGS: 93 12:10:59 -1474.537881 0.305127 BFGS: 94 12:11:00 -1474.542202 0.305528 BFGS: 95 12:11:02 -1474.546576 0.305930 BFGS: 96 12:11:03 -1474.550995 0.306331 BFGS: 97 12:11:05 -1474.555456 0.306727 BFGS: 98 12:11:06 -1474.559954 0.307118 BFGS: 99 12:11:08 -1474.564486 0.307502 BFGS: 100 12:11:10 -1474.569049 0.307880 BFGS: 101 12:11:11 -1474.573640 0.308252 BFGS: 102 12:11:13 -1474.578256 0.308616 BFGS: 103 12:11:14 -1474.582897 0.308973 BFGS: 104 12:11:15 -1474.587560 0.309324 BFGS: 105 12:11:17 -1474.592243 0.309668 BFGS: 106 12:11:18 -1474.596945 0.310005 BFGS: 107 12:11:20 -1474.601666 0.310336 BFGS: 108 12:11:21 -1474.606403 0.310661 BFGS: 109 12:11:23 -1474.611156 0.310980 BFGS: 110 12:11:24 -1474.615923 0.311293 BFGS: 111 12:11:26 -1474.620705 0.311600 BFGS: 112 12:11:28 -1474.625500 0.311902 BFGS: 113 12:11:30 -1474.630308 0.312198 BFGS: 114 12:11:31 -1474.635127 0.312488 BFGS: 115 12:11:33 -1474.639958 0.312774 BFGS: 116 12:11:35 -1474.644800 0.313054 BFGS: 117 12:11:36 -1474.649651 0.313330 BFGS: 118 12:11:38 -1474.654513 0.313600 BFGS: 119 12:11:39 -1474.659384 0.313866 BFGS: 120 12:11:41 -1474.664264 0.314126 BFGS: 121 12:11:42 -1474.669152 0.314382 BFGS: 122 12:11:44 -1474.674049 0.314634 BFGS: 123 12:11:46 -1474.678953 0.314880 BFGS: 124 12:11:48 -1474.683866 0.315122 BFGS: 125 12:11:49 -1474.688785 0.315359 BFGS: 126 12:11:51 -1474.693711 0.315592 BFGS: 127 12:11:53 -1474.698645 0.315820 BFGS: 128 12:11:55 -1474.703585 0.316044 BFGS: 129 12:11:57 -1474.708531 0.316263 BFGS: 130 12:11:58 -1474.713483 0.316477 BFGS: 131 12:12:00 -1474.718441 0.316687 BFGS: 132 12:12:02 -1474.723405 0.316892 BFGS: 133 12:12:04 -1474.728374 0.317093 BFGS: 134 12:12:05 -1474.733349 0.317289 BFGS: 135 12:12:07 -1474.738329 0.317481 BFGS: 136 12:12:09 -1474.743314 0.317668 BFGS: 137 12:12:11 -1474.748305 0.317851 BFGS: 138 12:12:13 -1474.753299 0.318029 BFGS: 139 12:12:14 -1474.758299 0.318202 BFGS: 140 12:12:16 -1474.763303 0.318371 BFGS: 141 12:12:18 -1474.768311 0.318535 BFGS: 142 12:12:19 -1474.773324 0.318695 BFGS: 143 12:12:21 -1474.778340 0.318850 BFGS: 144 12:12:23 -1474.783361 0.319000 BFGS: 145 12:12:24 -1474.788386 0.319145 BFGS: 146 12:12:26 -1474.793414 0.319286 BFGS: 147 12:12:27 -1474.798446 0.319422 BFGS: 148 12:12:29 -1474.803482 0.319553 BFGS: 149 12:12:31 -1474.808521 0.319680 BFGS: 150 12:12:32 -1474.813564 0.319801 BFGS: 151 12:12:34 -1474.818610 0.319918 BFGS: 152 12:12:35 -1474.823659 0.320030 BFGS: 153 12:12:37 -1474.828711 0.320137 BFGS: 154 12:12:38 -1474.833766 0.320239 BFGS: 155 12:12:40 -1474.838824 0.320337 BFGS: 156 12:12:42 -1474.843885 0.320429 BFGS: 157 12:12:43 -1474.848949 0.320517 BFGS: 158 12:12:45 -1474.854015 0.320599 BFGS: 159 12:12:47 -1474.859084 0.320677 BFGS: 160 12:12:48 -1474.864155 0.320749 BFGS: 161 12:12:50 -1474.869228 0.320817 BFGS: 162 12:12:51 -1474.874304 0.320879 BFGS: 163 12:12:53 -1474.879382 0.320936 BFGS: 164 12:12:55 -1474.884463 0.320988 BFGS: 165 12:12:56 -1474.889545 0.321036 BFGS: 166 12:12:58 -1474.894629 0.321077 BFGS: 167 12:12:59 -1474.899715 0.321114 BFGS: 168 12:13:01 -1474.904803 0.321146 BFGS: 169 12:13:03 -1474.909892 0.321172 BFGS: 170 12:13:04 -1474.914983 0.321193 BFGS: 171 12:13:06 -1474.920076 0.321209 BFGS: 172 12:13:08 -1474.925170 0.321219 BFGS: 173 12:13:10 -1474.930265 0.321224 BFGS: 174 12:13:12 -1474.935362 0.321224 BFGS: 175 12:13:13 -1474.940459 0.321218 BFGS: 176 12:13:15 -1474.945558 0.321207 BFGS: 177 12:13:17 -1474.950658 0.321191 BFGS: 178 12:13:19 -1474.955759 0.321169 BFGS: 179 12:13:20 -1474.960861 0.321142 BFGS: 180 12:13:22 -1474.965963 0.321109 BFGS: 181 12:13:24 -1474.971066 0.321071 BFGS: 182 12:13:25 -1474.976170 0.321027 BFGS: 183 12:13:27 -1474.981274 0.320977 BFGS: 184 12:13:29 -1474.986379 0.320922 BFGS: 185 12:13:30 -1474.991484 0.320862 BFGS: 186 12:13:32 -1474.996589 0.320795 BFGS: 187 12:13:34 -1475.001695 0.320723 BFGS: 188 12:13:35 -1475.006800 0.320646 BFGS: 189 12:13:37 -1475.011906 0.320562 BFGS: 190 12:13:39 -1475.017011 0.320473 BFGS: 191 12:13:40 -1475.022116 0.320378 BFGS: 192 12:13:42 -1475.027222 0.320278 BFGS: 193 12:13:44 -1475.032326 0.320171 BFGS: 194 12:13:46 -1475.037431 0.320059 BFGS: 195 12:13:48 -1475.042534 0.319940 BFGS: 196 12:13:50 -1475.047638 0.319816 BFGS: 197 12:13:52 -1475.052740 0.319686 BFGS: 198 12:13:53 -1475.057842 0.319550 BFGS: 199 12:13:55 -1475.062943 0.319408 BFGS: 200 12:13:57 -1475.068043 0.319260 BFGS: 201 12:13:59 -1475.073141 0.319106 BFGS: 202 12:14:00 -1475.078239 0.318945 BFGS: 203 12:14:02 -1475.083336 0.318779 BFGS: 204 12:14:03 -1475.088431 0.318607 BFGS: 205 12:14:05 -1475.093525 0.318428 BFGS: 206 12:14:06 -1475.098617 0.318243 BFGS: 207 12:14:08 -1475.103708 0.318052 BFGS: 208 12:14:09 -1475.108797 0.317855 BFGS: 209 12:14:11 -1475.113885 0.317652 BFGS: 210 12:14:12 -1475.118970 0.317442 BFGS: 211 12:14:14 -1475.124054 0.317226 BFGS: 212 12:14:15 -1475.129135 0.317004 BFGS: 213 12:14:17 -1475.134215 0.316775 BFGS: 214 12:14:18 -1475.139292 0.316540 BFGS: 215 12:14:20 -1475.144367 0.316298 BFGS: 216 12:14:21 -1475.149439 0.316050 BFGS: 217 12:14:23 -1475.154509 0.315795 BFGS: 218 12:14:24 -1475.159576 0.315534 BFGS: 219 12:14:25 -1475.164641 0.315267 BFGS: 220 12:14:27 -1475.169703 0.314992 BFGS: 221 12:14:28 -1475.174762 0.314712 BFGS: 222 12:14:30 -1475.179818 0.314424 BFGS: 223 12:14:31 -1475.184870 0.314130 BFGS: 224 12:14:33 -1475.189920 0.313829 BFGS: 225 12:14:34 -1475.194966 0.313522 BFGS: 226 12:14:36 -1475.200009 0.313207 BFGS: 227 12:14:38 -1475.205049 0.312886 BFGS: 228 12:14:39 -1475.210085 0.312558 BFGS: 229 12:14:41 -1475.215117 0.312224 BFGS: 230 12:14:43 -1475.220145 0.311882 BFGS: 231 12:14:44 -1475.225170 0.311533 BFGS: 232 12:14:46 -1475.230190 0.311178 BFGS: 233 12:14:48 -1475.235207 0.310816 BFGS: 234 12:14:49 -1475.240219 0.310446 BFGS: 235 12:14:51 -1475.245227 0.310070 BFGS: 236 12:14:52 -1475.250230 0.309686 BFGS: 237 12:14:54 -1475.255229 0.309296 BFGS: 238 12:14:56 -1475.260224 0.308898 BFGS: 239 12:14:57 -1475.265213 0.308493 BFGS: 240 12:14:59 -1475.270198 0.308081 BFGS: 241 12:15:01 -1475.275178 0.307661 BFGS: 242 12:15:02 -1475.280153 0.307235 BFGS: 243 12:15:04 -1475.285122 0.306801 BFGS: 244 12:15:05 -1475.290087 0.306360 BFGS: 245 12:15:07 -1475.295045 0.305911 BFGS: 246 12:15:08 -1475.299999 0.305455 BFGS: 247 12:15:10 -1475.304947 0.304992 BFGS: 248 12:15:11 -1475.309889 0.304521 BFGS: 249 12:15:13 -1475.314825 0.304043 BFGS: 250 12:15:15 -1475.319755 0.303557 BFGS: 251 12:15:16 -1475.324680 0.303064 BFGS: 252 12:15:18 -1475.329598 0.302563 BFGS: 253 12:15:19 -1475.334510 0.302055 BFGS: 254 12:15:21 -1475.339415 0.301539 BFGS: 255 12:15:22 -1475.344314 0.301015 BFGS: 256 12:15:24 -1475.349206 0.300483 BFGS: 257 12:15:25 -1475.354092 0.299944 BFGS: 258 12:15:27 -1475.358970 0.299397 BFGS: 259 12:15:28 -1475.363842 0.298842 BFGS: 260 12:15:30 -1475.368706 0.298279 BFGS: 261 12:15:31 -1475.373564 0.297709 BFGS: 262 12:15:33 -1475.378414 0.297130 BFGS: 263 12:15:34 -1475.383256 0.296544 BFGS: 264 12:15:36 -1475.388091 0.295949 BFGS: 265 12:15:38 -1475.392918 0.295347 BFGS: 266 12:15:39 -1475.397737 0.294736 BFGS: 267 12:15:40 -1475.402549 0.294117 BFGS: 268 12:15:42 -1475.407352 0.293491 BFGS: 269 12:15:44 -1475.412147 0.292856 BFGS: 270 12:15:45 -1475.416933 0.292212 BFGS: 271 12:15:47 -1475.421712 0.291561 BFGS: 272 12:15:49 -1475.426481 0.290901 BFGS: 273 12:15:50 -1475.431242 0.290233 BFGS: 274 12:15:52 -1475.435994 0.289557 BFGS: 275 12:15:53 -1475.440737 0.288872 BFGS: 276 12:15:55 -1475.445471 0.288179 BFGS: 277 12:15:56 -1475.450195 0.287477 BFGS: 278 12:15:57 -1475.454910 0.286767 BFGS: 279 12:15:58 -1475.459616 0.286049 BFGS: 280 12:15:59 -1475.464312 0.285321 BFGS: 281 12:16:00 -1475.468998 0.284585 BFGS: 282 12:16:00 -1475.473674 0.283841 BFGS: 283 12:16:01 -1475.478340 0.283088 BFGS: 284 12:16:03 -1475.482996 0.282326 BFGS: 285 12:16:04 -1475.487642 0.281555 BFGS: 286 12:16:05 -1475.492277 0.280776 BFGS: 287 12:16:06 -1475.496901 0.279987 BFGS: 288 12:16:07 -1475.501515 0.279190 BFGS: 289 12:16:08 -1475.506118 0.278384 BFGS: 290 12:16:09 -1475.510709 0.277569 BFGS: 291 12:16:10 -1475.515290 0.276745 BFGS: 292 12:16:11 -1475.519859 0.275912 BFGS: 293 12:16:12 -1475.524417 0.275069 BFGS: 294 12:16:13 -1475.528963 0.274218 BFGS: 295 12:16:14 -1475.533497 0.273358 BFGS: 296 12:16:15 -1475.538019 0.272488 BFGS: 297 12:16:16 -1475.542529 0.271609 BFGS: 298 12:16:17 -1475.547027 0.270721 BFGS: 299 12:16:17 -1475.551513 0.269823 BFGS: 300 12:16:18 -1475.555986 0.268916 BFGS: 301 12:16:19 -1475.560446 0.268000 BFGS: 302 12:16:20 -1475.564893 0.267074 BFGS: 303 12:16:21 -1475.569328 0.266139 BFGS: 304 12:16:22 -1475.573749 0.265194 BFGS: 305 12:16:23 -1475.578157 0.264240 BFGS: 306 12:16:24 -1475.582552 0.263276 BFGS: 307 12:16:25 -1475.586932 0.262302 BFGS: 308 12:16:26 -1475.591299 0.261319 BFGS: 309 12:16:27 -1475.595653 0.260326 BFGS: 310 12:16:28 -1475.599991 0.259323 BFGS: 311 12:16:29 -1475.604316 0.258310 BFGS: 312 12:16:30 -1475.608626 0.257287 BFGS: 313 12:16:31 -1475.612922 0.256255 BFGS: 314 12:16:32 -1475.617203 0.255212 BFGS: 315 12:16:33 -1475.621469 0.254160 BFGS: 316 12:16:35 -1475.625719 0.253097 BFGS: 317 12:16:36 -1475.629955 0.252024 BFGS: 318 12:16:37 -1475.634175 0.250942 BFGS: 319 12:16:38 -1475.638379 0.249848 BFGS: 320 12:16:39 -1475.642567 0.248745 BFGS: 321 12:16:41 -1475.646740 0.247632 BFGS: 322 12:16:42 -1475.650896 0.246508 BFGS: 323 12:16:43 -1475.655036 0.245373 BFGS: 324 12:16:44 -1475.659160 0.244229 BFGS: 325 12:16:45 -1475.663266 0.243073 BFGS: 326 12:16:47 -1475.667356 0.241908 BFGS: 327 12:16:48 -1475.671429 0.240731 BFGS: 328 12:16:49 -1475.675485 0.239544 BFGS: 329 12:16:50 -1475.679523 0.238346 BFGS: 330 12:16:51 -1475.683543 0.237138 BFGS: 331 12:16:53 -1475.687546 0.235919 BFGS: 332 12:16:54 -1475.691531 0.234689 BFGS: 333 12:16:55 -1475.695497 0.233448 BFGS: 334 12:16:56 -1475.699445 0.232196 BFGS: 335 12:16:57 -1475.703375 0.230933 BFGS: 336 12:16:59 -1475.707286 0.229660 BFGS: 337 12:17:00 -1475.711177 0.228375 BFGS: 338 12:17:01 -1475.715050 0.227079 BFGS: 339 12:17:02 -1475.718903 0.225771 BFGS: 340 12:17:03 -1475.722737 0.224453 BFGS: 341 12:17:04 -1475.726551 0.223123 BFGS: 342 12:17:05 -1475.730345 0.221782 BFGS: 343 12:17:06 -1475.734118 0.220429 BFGS: 344 12:17:07 -1475.737872 0.219065 BFGS: 345 12:17:09 -1475.741604 0.217690 BFGS: 346 12:17:10 -1475.745316 0.216303 BFGS: 347 12:17:11 -1475.749007 0.214904 BFGS: 348 12:17:12 -1475.752677 0.213494 BFGS: 349 12:17:14 -1475.756325 0.212072 BFGS: 350 12:17:15 -1475.759952 0.210638 BFGS: 351 12:17:16 -1475.763557 0.209192 BFGS: 352 12:17:17 -1475.767139 0.207734 BFGS: 353 12:17:18 -1475.770700 0.206264 BFGS: 354 12:17:19 -1475.774237 0.204783 BFGS: 355 12:17:20 -1475.777752 0.203289 BFGS: 356 12:17:21 -1475.781244 0.201783 BFGS: 357 12:17:22 -1475.784713 0.200265 BFGS: 358 12:17:23 -1475.788158 0.198734 BFGS: 359 12:17:24 -1475.791580 0.197191 BFGS: 360 12:17:25 -1475.794977 0.195636 BFGS: 361 12:17:26 -1475.798351 0.194068 BFGS: 362 12:17:27 -1475.801700 0.192488 BFGS: 363 12:17:28 -1475.805024 0.190895 BFGS: 364 12:17:29 -1475.808324 0.189290 BFGS: 365 12:17:30 -1475.811598 0.187671 BFGS: 366 12:17:31 -1475.814847 0.186040 BFGS: 367 12:17:32 -1475.818071 0.184396 BFGS: 368 12:17:33 -1475.821268 0.182739 BFGS: 369 12:17:34 -1475.824439 0.181069 BFGS: 370 12:17:36 -1475.827584 0.179387 BFGS: 371 12:17:37 -1475.830702 0.177690 BFGS: 372 12:17:38 -1475.833794 0.175981 BFGS: 373 12:17:39 -1475.836858 0.174258 BFGS: 374 12:17:40 -1475.839894 0.172523 BFGS: 375 12:17:41 -1475.842903 0.170773 BFGS: 376 12:17:42 -1475.845884 0.169010 BFGS: 377 12:17:44 -1475.848837 0.167234 BFGS: 378 12:17:45 -1475.851761 0.165444 BFGS: 379 12:17:46 -1475.854656 0.163640 BFGS: 380 12:17:47 -1475.857522 0.161822 BFGS: 381 12:17:48 -1475.860359 0.159990 BFGS: 382 12:17:49 -1475.863166 0.158145 BFGS: 383 12:17:50 -1475.865943 0.156285 BFGS: 384 12:17:51 -1475.868690 0.154412 BFGS: 385 12:17:52 -1475.871406 0.152524 BFGS: 386 12:17:53 -1475.874092 0.150622 BFGS: 387 12:17:54 -1475.876746 0.148705 BFGS: 388 12:17:55 -1475.879368 0.146775 BFGS: 389 12:17:56 -1475.881959 0.144828 BFGS: 390 12:17:57 -1475.884518 0.142870 BFGS: 391 12:17:58 -1475.887044 0.140892 BFGS: 392 12:17:59 -1475.889538 0.138906 BFGS: 393 12:18:00 -1475.891998 0.136897 BFGS: 394 12:18:01 -1475.894425 0.134885 BFGS: 395 12:18:02 -1475.896818 0.132840 BFGS: 396 12:18:03 -1475.899177 0.130805 BFGS: 397 12:18:04 -1475.901502 0.128721 BFGS: 398 12:18:05 -1475.903792 0.126668 BFGS: 399 12:18:06 -1475.906046 0.124534 BFGS: 400 12:18:07 -1475.908266 0.122478 BFGS: 401 12:18:08 -1475.910449 0.120275 BFGS: 402 12:18:09 -1475.912596 0.118243 BFGS: 403 12:18:10 -1475.914706 0.115931 BFGS: 404 12:18:11 -1475.916781 0.113978 BFGS: 405 12:18:12 -1475.918815 0.112502 BFGS: 406 12:18:13 -1475.920816 0.110050 BFGS: 407 12:18:14 -1475.922772 0.109826 BFGS: 408 12:18:15 -1475.924700 0.106414 BFGS: 409 12:18:16 -1475.926573 0.107248 BFGS: 410 12:18:17 -1475.928426 0.102703 BFGS: 411 12:18:18 -1475.930218 0.104143 BFGS: 412 12:18:19 -1475.931989 0.099665 BFGS: 413 12:18:21 -1475.933702 0.100266 BFGS: 414 12:18:22 -1475.935388 0.096855 BFGS: 415 12:18:23 -1475.937022 0.096364 BFGS: 416 12:18:24 -1475.938621 0.093743 BFGS: 417 12:18:25 -1475.940172 0.092580 BFGS: 418 12:18:26 -1475.941685 0.090339 BFGS: 419 12:18:27 -1475.943151 0.088808 BFGS: 420 12:18:28 -1475.944575 0.086718 BFGS: 421 12:18:29 -1475.945954 0.084970 BFGS: 422 12:18:30 -1475.947289 0.082915 BFGS: 423 12:18:31 -1475.948578 0.081020 BFGS: 424 12:18:32 -1475.949822 0.078939 BFGS: 425 12:18:33 -1475.951018 0.076925 BFGS: 426 12:18:34 -1475.952169 0.074785 BFGS: 427 12:18:35 -1475.953271 0.072661 BFGS: 428 12:18:36 -1475.954326 0.070437 BFGS: 429 12:18:37 -1475.955333 0.068198 BFGS: 430 12:18:38 -1475.956290 0.065869 BFGS: 431 12:18:39 -1475.957198 0.063814 BFGS: 432 12:18:40 -1475.958055 0.063262 BFGS: 433 12:18:41 -1475.958863 0.062627 BFGS: 434 12:18:42 -1475.959619 0.061962 BFGS: 435 12:18:43 -1475.960324 0.061196 BFGS: 436 12:18:44 -1475.960979 0.060380 BFGS: 437 12:18:45 -1475.961581 0.059432 BFGS: 438 12:18:46 -1475.962134 0.058401 BFGS: 439 12:18:47 -1475.962637 0.057171 BFGS: 440 12:18:48 -1475.963094 0.055788 BFGS: 441 12:18:49 -1475.963510 0.054041 BFGS: 442 12:18:50 -1475.963898 0.051918 BFGS: 443 12:18:51 -1475.964289 0.048727 BFGS: 444 12:18:52 -1475.964769 0.043700 BFGS: 445 12:18:53 -1475.965325 0.037231 BFGS: 446 12:18:55 -1475.966124 0.031619 BFGS: 447 12:18:56 -1475.966644 0.027370 BFGS: 448 12:18:57 -1475.967067 0.024148 BFGS: 449 12:18:58 -1475.967430 0.020426 BFGS: 450 12:18:59 -1475.967735 0.017542 BFGS: 451 12:19:00 -1475.967990 0.013906 BFGS: 452 12:19:01 -1475.968193 0.011252 BFGS: 453 12:19:02 -1475.968346 0.007531 BFGS: 454 12:19:04 -1475.968449 0.005269 BFGS: 455 12:19:05 -1475.968503 0.001250 BFGS: 456 12:19:06 -1475.968511 0.002235 BFGS: 457 12:19:07 -1475.968511 0.001390 BFGS: 458 12:19:08 -1475.968511 0.000153 BFGS: 459 12:19:09 -1475.968511 0.000158 BFGS: 460 12:19:10 -1475.968511 0.000115 BFGS: 461 12:19:11 -1475.968511 0.000030 BFGS: 462 12:19:12 -1475.968511 0.000007 BFGS: 463 12:19:13 -1475.968511 0.000010 BFGS: 464 12:19:14 -1475.968511 0.000002 BFGS: 465 12:19:15 -1475.968511 0.000000 BFGS: 466 12:19:16 -1475.968511 0.000000 BFGS: 467 12:19:17 -1475.968511 0.000000 BFGS: 468 12:19:18 -1475.968511 0.000000 BFGS: 469 12:19:19 -1475.968511 0.000000 BFGS: 470 12:19:20 -1475.968511 0.000000 BFGS: 471 12:19:21 -1475.968511 0.000000 BFGS: 472 12:19:22 -1475.968511 0.000000 BFGS: 473 12:19:23 -1475.968511 0.000000 Minimization converged after 473 steps. Maximum force component: 9.578336710564257e-09 eV/Angstrom Maximum stress component: 6.041299766740437e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[1.08225091e-01 8.91774909e-01 1.43860370e-01] [1.08225091e-01 2.16450182e-01 1.43860370e-01] [7.83549818e-01 8.91774909e-01 1.43860370e-01] [8.91774909e-01 1.08225091e-01 8.56139630e-01] [2.16450182e-01 1.08225091e-01 8.56139630e-01] [8.91774909e-01 7.83549818e-01 8.56139630e-01] [7.74891758e-01 2.25108242e-01 4.77193703e-01] [7.74891758e-01 5.49783516e-01 4.77193703e-01] [4.50216484e-01 2.25108242e-01 4.77193703e-01] [5.58441576e-01 4.41558424e-01 1.89472963e-01] [8.83116849e-01 4.41558424e-01 1.89472963e-01] [5.58441576e-01 1.16883151e-01 1.89472963e-01] [4.41558424e-01 5.58441576e-01 8.10527037e-01] [4.41558424e-01 8.83116849e-01 8.10527037e-01] [1.16883151e-01 5.58441576e-01 8.10527037e-01] [2.25108242e-01 7.74891758e-01 5.22806297e-01] [5.49783516e-01 7.74891758e-01 5.22806297e-01] [2.25108242e-01 4.50216484e-01 5.22806297e-01] [1.45429625e-01 8.54570375e-01 8.94993830e-02] [1.45429625e-01 2.90859249e-01 8.94993830e-02] [7.09140751e-01 8.54570375e-01 8.94993830e-02] [8.54570375e-01 1.45429625e-01 9.10500617e-01] [2.90859249e-01 1.45429625e-01 9.10500617e-01] [8.54570375e-01 7.09140751e-01 9.10500617e-01] [8.12096291e-01 1.87903709e-01 4.22832716e-01] [8.12096291e-01 6.24192583e-01 4.22832716e-01] [3.75807417e-01 1.87903709e-01 4.22832716e-01] [5.21237042e-01 4.78762958e-01 2.43833950e-01] [9.57525916e-01 4.78762958e-01 2.43833950e-01] [5.21237042e-01 4.24740841e-02 2.43833950e-01] [4.78762958e-01 5.21237042e-01 7.56166050e-01] [4.78762958e-01 9.57525916e-01 7.56166050e-01] [4.24740841e-02 5.21237042e-01 7.56166050e-01] [1.87903709e-01 8.12096291e-01 5.77167284e-01] [6.24192583e-01 8.12096291e-01 5.77167284e-01] [1.87903709e-01 3.75807417e-01 5.77167284e-01] [6.94585939e-01 1.24952312e-01 1.54522612e-01] [8.75047688e-01 5.69633627e-01 1.54522612e-01] [4.30366373e-01 3.05414061e-01 1.54522612e-01] [1.24952312e-01 6.94585939e-01 8.45477388e-01] [5.69633627e-01 8.75047688e-01 8.45477388e-01] [3.05414061e-01 4.30366373e-01 8.45477388e-01] [3.61252605e-01 4.58285645e-01 4.87855946e-01] [5.41714355e-01 9.02966960e-01 4.87855946e-01] [9.70330398e-02 6.38747395e-01 4.87855946e-01] [7.91618978e-01 2.79192720e-02 1.78810721e-01] [2.36300294e-01 2.08381022e-01 1.78810721e-01] [9.72080728e-01 7.63699706e-01 1.78810721e-01] [2.79192720e-02 7.91618978e-01 8.21189279e-01] [2.08381022e-01 2.36300294e-01 8.21189279e-01] [7.63699706e-01 9.72080728e-01 8.21189279e-01] [4.58285645e-01 3.61252605e-01 5.12144054e-01] [9.02966960e-01 5.41714355e-01 5.12144054e-01] [6.38747395e-01 9.70330398e-02 5.12144054e-01] [3.05414061e-01 8.75047688e-01 8.45477388e-01] [1.24952312e-01 4.30366373e-01 8.45477388e-01] [5.69633627e-01 6.94585939e-01 8.45477388e-01] [8.75047688e-01 3.05414061e-01 1.54522612e-01] [4.30366373e-01 1.24952312e-01 1.54522612e-01] [6.94585939e-01 5.69633627e-01 1.54522612e-01] [9.72080728e-01 2.08381022e-01 1.78810721e-01] [7.91618978e-01 7.63699706e-01 1.78810721e-01] [2.36300294e-01 2.79192720e-02 1.78810721e-01] [5.41714355e-01 6.38747395e-01 4.87855946e-01] [9.70330398e-02 4.58285645e-01 4.87855946e-01] [3.61252605e-01 9.02966960e-01 4.87855946e-01] [6.38747395e-01 5.41714355e-01 5.12144054e-01] [4.58285645e-01 9.70330398e-02 5.12144054e-01] [9.02966960e-01 3.61252605e-01 5.12144054e-01] [2.08381022e-01 9.72080728e-01 8.21189279e-01] [7.63699706e-01 7.91618978e-01 8.21189279e-01] [2.79192720e-02 2.36300294e-01 8.21189279e-01] [6.05787105e-01 5.89303772e-02 9.88977127e-02] [9.41069623e-01 5.46856727e-01 9.88977127e-02] [4.53143273e-01 3.94212895e-01 9.88977127e-02] [5.89303772e-02 6.05787105e-01 9.01102287e-01] [5.46856727e-01 9.41069623e-01 9.01102287e-01] [3.94212895e-01 4.53143273e-01 9.01102287e-01] [2.72453771e-01 3.92263711e-01 4.32231046e-01] [6.07736289e-01 8.80190061e-01 4.32231046e-01] [1.19809939e-01 7.27546229e-01 4.32231046e-01] [7.25597044e-01 9.39120438e-01 2.34435621e-01] [2.13523394e-01 2.74402956e-01 2.34435621e-01] [6.08795622e-02 7.86476606e-01 2.34435621e-01] [9.39120438e-01 7.25597044e-01 7.65564379e-01] [2.74402956e-01 2.13523394e-01 7.65564379e-01] [7.86476606e-01 6.08795622e-02 7.65564379e-01] [3.92263711e-01 2.72453771e-01 5.67768954e-01] [8.80190061e-01 6.07736289e-01 5.67768954e-01] [7.27546229e-01 1.19809939e-01 5.67768954e-01] [3.94212895e-01 9.41069623e-01 9.01102287e-01] [5.89303772e-02 4.53143273e-01 9.01102287e-01] [5.46856727e-01 6.05787105e-01 9.01102287e-01] [9.41069623e-01 3.94212895e-01 9.88977127e-02] [4.53143273e-01 5.89303772e-02 9.88977127e-02] [6.05787105e-01 5.46856727e-01 9.88977127e-02] [6.08795622e-02 2.74402956e-01 2.34435621e-01] [7.25597044e-01 7.86476606e-01 2.34435621e-01] [2.13523394e-01 9.39120438e-01 2.34435621e-01] [6.07736289e-01 7.27546229e-01 4.32231046e-01] [1.19809939e-01 3.92263711e-01 4.32231046e-01] [2.72453771e-01 8.80190061e-01 4.32231046e-01] [7.27546229e-01 6.07736289e-01 5.67768954e-01] [3.92263711e-01 1.19809939e-01 5.67768954e-01] [8.80190061e-01 2.72453771e-01 5.67768954e-01] [2.74402956e-01 6.08795622e-02 7.65564379e-01] [7.86476606e-01 7.25597044e-01 7.65564379e-01] [9.39120438e-01 2.13523394e-01 7.65564379e-01] [6.24018042e-01 6.85419631e-01 6.68141185e-02] [3.14580369e-01 9.38598410e-01 6.68141185e-02] [6.14015898e-02 3.75981958e-01 6.68141185e-02] [6.85419631e-01 6.24018042e-01 9.33185882e-01] [9.38598410e-01 3.14580369e-01 9.33185882e-01] [3.75981958e-01 6.14015898e-02 9.33185882e-01] [2.90684708e-01 1.87529647e-02 4.00147452e-01] [9.81247035e-01 2.71931744e-01 4.00147452e-01] [7.28068256e-01 7.09315292e-01 4.00147452e-01] [3.52086298e-01 9.57351375e-01 2.66519215e-01] [6.05265077e-01 6.47913702e-01 2.66519215e-01] [4.26486251e-02 3.94734923e-01 2.66519215e-01] [9.57351375e-01 3.52086298e-01 7.33480785e-01] [6.47913702e-01 6.05265077e-01 7.33480785e-01] [3.94734923e-01 4.26486251e-02 7.33480785e-01] [1.87529647e-02 2.90684708e-01 5.99852548e-01] [2.71931744e-01 9.81247035e-01 5.99852548e-01] [7.09315292e-01 7.28068256e-01 5.99852548e-01] [3.75981958e-01 3.14580369e-01 9.33185882e-01] [6.85419631e-01 6.14015898e-02 9.33185882e-01] [9.38598410e-01 6.24018042e-01 9.33185882e-01] [3.14580369e-01 3.75981958e-01 6.68141185e-02] [6.14015898e-02 6.85419631e-01 6.68141185e-02] [6.24018042e-01 9.38598410e-01 6.68141185e-02] [4.26486251e-02 6.47913702e-01 2.66519215e-01] [3.52086298e-01 3.94734923e-01 2.66519215e-01] [6.05265077e-01 9.57351375e-01 2.66519215e-01] [9.81247035e-01 7.09315292e-01 4.00147452e-01] [7.28068256e-01 1.87529647e-02 4.00147452e-01] [2.90684708e-01 2.71931744e-01 4.00147452e-01] [7.09315292e-01 9.81247035e-01 5.99852548e-01] [1.87529647e-02 7.28068256e-01 5.99852548e-01] [2.71931744e-01 2.90684708e-01 5.99852548e-01] [6.47913702e-01 4.26486251e-02 7.33480785e-01] [3.94734923e-01 3.52086298e-01 7.33480785e-01] [9.57351375e-01 6.05265077e-01 7.33480785e-01] [4.88597937e-01 8.22170259e-01 3.10146497e-02] [1.77829741e-01 6.66427678e-01 3.10146497e-02] [3.33572322e-01 5.11402063e-01 3.10146497e-02] [8.22170259e-01 4.88597937e-01 9.68985350e-01] [6.66427678e-01 1.77829741e-01 9.68985350e-01] [5.11402063e-01 3.33572322e-01 9.68985350e-01] [1.55264604e-01 1.55503593e-01 3.64347983e-01] [8.44496407e-01 9.99761011e-01 3.64347983e-01] [2.38988723e-04 8.44735396e-01 3.64347983e-01] [4.88836926e-01 8.21931271e-01 3.02318684e-01] [3.33094345e-01 5.11163074e-01 3.02318684e-01] [1.78068729e-01 6.66905655e-01 3.02318684e-01] [8.21931271e-01 4.88836926e-01 6.97681316e-01] [5.11163074e-01 3.33094345e-01 6.97681316e-01] [6.66905655e-01 1.78068729e-01 6.97681316e-01] [1.55503593e-01 1.55264604e-01 6.35652017e-01] [9.99761011e-01 8.44496407e-01 6.35652017e-01] [8.44735396e-01 2.38988723e-04 6.35652017e-01] [5.11402063e-01 1.77829741e-01 9.68985350e-01] [8.22170259e-01 3.33572322e-01 9.68985350e-01] [6.66427678e-01 4.88597937e-01 9.68985350e-01] [1.77829741e-01 5.11402063e-01 3.10146497e-02] [3.33572322e-01 8.22170259e-01 3.10146497e-02] [4.88597937e-01 6.66427678e-01 3.10146497e-02] [1.78068729e-01 5.11163074e-01 3.02318684e-01] [4.88836926e-01 6.66905655e-01 3.02318684e-01] [3.33094345e-01 8.21931271e-01 3.02318684e-01] [8.44496407e-01 8.44735396e-01 3.64347983e-01] [2.38988723e-04 1.55503593e-01 3.64347983e-01] [1.55264604e-01 9.99761011e-01 3.64347983e-01] [8.44735396e-01 8.44496407e-01 6.35652017e-01] [1.55503593e-01 2.38988723e-04 6.35652017e-01] [9.99761011e-01 1.55264604e-01 6.35652017e-01] [5.11163074e-01 1.78068729e-01 6.97681316e-01] [6.66905655e-01 4.88836926e-01 6.97681316e-01] [8.21931271e-01 3.33094345e-01 6.97681316e-01]] cellpar = Cell([[9.345764244851233, 1.1249397556786332e-19, 2.5048995716105612e-33], [-4.672882122425617, 8.093669253821462, 5.0065585002757005e-33], [6.627491826431303e-33, 1.906971855678339e-32, 23.53373049049024]]) forces = [[ 2.27010076e-09 -1.31064328e-09 3.59894282e-09] [ 1.47892508e-26 2.62128657e-09 3.59894282e-09] [-2.27010076e-09 -1.31064328e-09 3.59894282e-09] [-2.27010076e-09 1.31064328e-09 -3.59894282e-09] [ 2.27010076e-09 1.31064328e-09 -3.59894282e-09] [ 1.57218712e-25 -2.62128657e-09 -3.59894282e-09] [ 2.27010076e-09 -1.31064328e-09 3.59894282e-09] [-1.57218712e-25 2.62128657e-09 3.59894282e-09] [-2.27010076e-09 -1.31064328e-09 3.59894282e-09] [-2.27010076e-09 1.31064328e-09 -3.59894282e-09] [ 2.27010076e-09 1.31064328e-09 -3.59894282e-09] [ 3.98801055e-25 -2.62128657e-09 -3.59894282e-09] [ 2.27010076e-09 -1.31064328e-09 3.59894282e-09] [ 8.43636316e-26 2.62128657e-09 3.59894282e-09] [-2.27010076e-09 -1.31064328e-09 3.59894282e-09] [-2.27010076e-09 1.31064328e-09 -3.59894282e-09] [ 2.27010076e-09 1.31064328e-09 -3.59894282e-09] [-8.43636316e-26 -2.62128657e-09 -3.59894282e-09] [ 4.47112630e-09 -2.58140598e-09 -6.38102242e-09] [-9.48759159e-25 5.16281195e-09 -6.38102242e-09] [-4.47112630e-09 -2.58140598e-09 -6.38102242e-09] [-4.47112630e-09 2.58140598e-09 6.38102242e-09] [ 4.47112630e-09 2.58140598e-09 6.38102242e-09] [-1.74150582e-24 -5.16281195e-09 6.38102242e-09] [ 4.47112630e-09 -2.58140598e-09 -6.38102242e-09] [ 8.44750827e-25 5.16281195e-09 -6.38102242e-09] [-4.47112630e-09 -2.58140598e-09 -6.38102242e-09] [-4.47112630e-09 2.58140598e-09 6.38102242e-09] [ 4.47112630e-09 2.58140598e-09 6.38102242e-09] [ 1.36234947e-24 -5.16281195e-09 6.38102242e-09] [ 4.47112630e-09 -2.58140598e-09 -6.38102242e-09] [ 3.61586140e-25 5.16281195e-09 -6.38102242e-09] [-4.47112630e-09 -2.58140598e-09 -6.38102242e-09] [-4.47112630e-09 2.58140598e-09 6.38102242e-09] [ 4.47112630e-09 2.58140598e-09 6.38102242e-09] [-2.92011760e-25 -5.16281195e-09 6.38102242e-09] [-7.33853107e-10 1.13675753e-09 -9.57833671e-09] [-6.17534344e-10 -1.20391420e-09 -9.57833671e-09] [ 1.35138745e-09 6.71566691e-11 -9.57833671e-09] [ 1.35138745e-09 -6.71566691e-11 9.57833671e-09] [-7.33853107e-10 -1.13675753e-09 9.57833671e-09] [-6.17534344e-10 1.20391420e-09 9.57833671e-09] [-7.33853107e-10 1.13675753e-09 -9.57833671e-09] [-6.17534344e-10 -1.20391420e-09 -9.57833671e-09] [ 1.35138745e-09 6.71566691e-11 -9.57833671e-09] [ 1.35138745e-09 -6.71566691e-11 9.57833671e-09] [-7.33853107e-10 -1.13675753e-09 9.57833671e-09] [-6.17534344e-10 1.20391420e-09 9.57833671e-09] [-7.33853107e-10 1.13675753e-09 -9.57833671e-09] [-6.17534344e-10 -1.20391420e-09 -9.57833671e-09] [ 1.35138745e-09 6.71566691e-11 -9.57833671e-09] [ 1.35138745e-09 -6.71566691e-11 9.57833671e-09] [-7.33853107e-10 -1.13675753e-09 9.57833671e-09] [-6.17534344e-10 1.20391420e-09 9.57833671e-09] [ 7.33853107e-10 -1.13675753e-09 9.57833671e-09] [ 6.17534344e-10 1.20391420e-09 9.57833671e-09] [-1.35138745e-09 -6.71566691e-11 9.57833671e-09] [-1.35138745e-09 6.71566691e-11 -9.57833671e-09] [ 7.33853107e-10 1.13675753e-09 -9.57833671e-09] [ 6.17534344e-10 -1.20391420e-09 -9.57833671e-09] [ 7.33853107e-10 -1.13675753e-09 9.57833671e-09] [ 6.17534344e-10 1.20391420e-09 9.57833671e-09] [-1.35138745e-09 -6.71566691e-11 9.57833671e-09] [-1.35138745e-09 6.71566691e-11 -9.57833671e-09] [ 7.33853107e-10 1.13675753e-09 -9.57833671e-09] [ 6.17534344e-10 -1.20391420e-09 -9.57833671e-09] [ 7.33853107e-10 -1.13675753e-09 9.57833671e-09] [ 6.17534344e-10 1.20391420e-09 9.57833671e-09] [-1.35138745e-09 -6.71566691e-11 9.57833671e-09] [-1.35138745e-09 6.71566691e-11 -9.57833671e-09] [ 7.33853107e-10 1.13675753e-09 -9.57833671e-09] [ 6.17534344e-10 -1.20391420e-09 -9.57833671e-09] [-6.46977369e-09 -5.25728699e-10 7.54267266e-09] [ 3.69018125e-09 -5.34012402e-09 7.54267266e-09] [ 2.77959244e-09 5.86585272e-09 7.54267266e-09] [ 2.77959244e-09 -5.86585272e-09 -7.54267266e-09] [-6.46977369e-09 5.25728699e-10 -7.54267266e-09] [ 3.69018125e-09 5.34012402e-09 -7.54267266e-09] [-6.46977369e-09 -5.25728699e-10 7.54267266e-09] [ 3.69018125e-09 -5.34012402e-09 7.54267266e-09] [ 2.77959244e-09 5.86585272e-09 7.54267266e-09] [ 2.77959244e-09 -5.86585272e-09 -7.54267266e-09] [-6.46977369e-09 5.25728699e-10 -7.54267266e-09] [ 3.69018125e-09 5.34012402e-09 -7.54267266e-09] [-6.46977369e-09 -5.25728699e-10 7.54267266e-09] [ 3.69018125e-09 -5.34012402e-09 7.54267266e-09] [ 2.77959244e-09 5.86585272e-09 7.54267266e-09] [ 2.77959244e-09 -5.86585272e-09 -7.54267266e-09] [-6.46977369e-09 5.25728699e-10 -7.54267266e-09] [ 3.69018125e-09 5.34012402e-09 -7.54267266e-09] [ 6.46977369e-09 5.25728699e-10 -7.54267266e-09] [-3.69018125e-09 5.34012402e-09 -7.54267266e-09] [-2.77959244e-09 -5.86585272e-09 -7.54267266e-09] [-2.77959244e-09 5.86585272e-09 7.54267266e-09] [ 6.46977369e-09 -5.25728699e-10 7.54267266e-09] [-3.69018125e-09 -5.34012402e-09 7.54267266e-09] [ 6.46977369e-09 5.25728699e-10 -7.54267266e-09] [-3.69018125e-09 5.34012402e-09 -7.54267266e-09] [-2.77959244e-09 -5.86585272e-09 -7.54267266e-09] [-2.77959244e-09 5.86585272e-09 7.54267266e-09] [ 6.46977369e-09 -5.25728699e-10 7.54267266e-09] [-3.69018125e-09 -5.34012402e-09 7.54267266e-09] [ 6.46977369e-09 5.25728699e-10 -7.54267266e-09] [-3.69018125e-09 5.34012402e-09 -7.54267266e-09] [-2.77959244e-09 -5.86585272e-09 -7.54267266e-09] [-2.77959244e-09 5.86585272e-09 7.54267266e-09] [ 6.46977369e-09 -5.25728699e-10 7.54267266e-09] [-3.69018125e-09 -5.34012402e-09 7.54267266e-09] [-3.85585781e-09 9.03965904e-11 2.55628027e-09] [ 1.84964316e-09 -3.38446911e-09 2.55628027e-09] [ 2.00621465e-09 3.29407252e-09 2.55628027e-09] [ 2.00621465e-09 -3.29407252e-09 -2.55628027e-09] [-3.85585781e-09 -9.03965904e-11 -2.55628027e-09] [ 1.84964316e-09 3.38446911e-09 -2.55628027e-09] [-3.85585781e-09 9.03965904e-11 2.55628027e-09] [ 1.84964316e-09 -3.38446911e-09 2.55628027e-09] [ 2.00621465e-09 3.29407252e-09 2.55628027e-09] [ 2.00621465e-09 -3.29407252e-09 -2.55628027e-09] [-3.85585781e-09 -9.03965904e-11 -2.55628027e-09] [ 1.84964316e-09 3.38446911e-09 -2.55628027e-09] [-3.85585781e-09 9.03965904e-11 2.55628027e-09] [ 1.84964316e-09 -3.38446911e-09 2.55628027e-09] [ 2.00621465e-09 3.29407252e-09 2.55628027e-09] [ 2.00621465e-09 -3.29407252e-09 -2.55628027e-09] [-3.85585781e-09 -9.03965904e-11 -2.55628027e-09] [ 1.84964316e-09 3.38446911e-09 -2.55628027e-09] [ 3.85585781e-09 -9.03965904e-11 -2.55628027e-09] [-1.84964316e-09 3.38446911e-09 -2.55628027e-09] [-2.00621465e-09 -3.29407252e-09 -2.55628027e-09] [-2.00621465e-09 3.29407252e-09 2.55628027e-09] [ 3.85585781e-09 9.03965904e-11 2.55628027e-09] [-1.84964316e-09 -3.38446911e-09 2.55628027e-09] [ 3.85585781e-09 -9.03965904e-11 -2.55628027e-09] [-1.84964316e-09 3.38446911e-09 -2.55628027e-09] [-2.00621465e-09 -3.29407252e-09 -2.55628027e-09] [-2.00621465e-09 3.29407252e-09 2.55628027e-09] [ 3.85585781e-09 9.03965904e-11 2.55628027e-09] [-1.84964316e-09 -3.38446911e-09 2.55628027e-09] [ 3.85585781e-09 -9.03965904e-11 -2.55628027e-09] [-1.84964316e-09 3.38446911e-09 -2.55628027e-09] [-2.00621465e-09 -3.29407252e-09 -2.55628027e-09] [-2.00621465e-09 3.29407252e-09 2.55628027e-09] [ 3.85585781e-09 9.03965904e-11 2.55628027e-09] [-1.84964316e-09 -3.38446911e-09 2.55628027e-09] [ 7.03699599e-10 -1.48717343e-09 5.01205108e-09] [ 9.36080172e-10 1.35300845e-09 5.01205108e-09] [-1.63977977e-09 1.34164987e-10 5.01205108e-09] [-1.63977977e-09 -1.34164987e-10 -5.01205108e-09] [ 7.03699599e-10 1.48717343e-09 -5.01205108e-09] [ 9.36080172e-10 -1.35300845e-09 -5.01205108e-09] [ 7.03699599e-10 -1.48717343e-09 5.01205108e-09] [ 9.36080172e-10 1.35300845e-09 5.01205108e-09] [-1.63977977e-09 1.34164987e-10 5.01205108e-09] [-1.63977977e-09 -1.34164987e-10 -5.01205108e-09] [ 7.03699599e-10 1.48717343e-09 -5.01205108e-09] [ 9.36080172e-10 -1.35300845e-09 -5.01205108e-09] [ 7.03699599e-10 -1.48717343e-09 5.01205108e-09] [ 9.36080172e-10 1.35300845e-09 5.01205108e-09] [-1.63977977e-09 1.34164987e-10 5.01205108e-09] [-1.63977977e-09 -1.34164987e-10 -5.01205108e-09] [ 7.03699599e-10 1.48717343e-09 -5.01205108e-09] [ 9.36080172e-10 -1.35300845e-09 -5.01205108e-09] [-7.03699599e-10 1.48717343e-09 -5.01205108e-09] [-9.36080172e-10 -1.35300845e-09 -5.01205108e-09] [ 1.63977977e-09 -1.34164987e-10 -5.01205108e-09] [ 1.63977977e-09 1.34164987e-10 5.01205108e-09] [-7.03699599e-10 -1.48717343e-09 5.01205108e-09] [-9.36080172e-10 1.35300845e-09 5.01205108e-09] [-7.03699599e-10 1.48717343e-09 -5.01205108e-09] [-9.36080172e-10 -1.35300845e-09 -5.01205108e-09] [ 1.63977977e-09 -1.34164987e-10 -5.01205108e-09] [ 1.63977977e-09 1.34164987e-10 5.01205108e-09] [-7.03699599e-10 -1.48717343e-09 5.01205108e-09] [-9.36080172e-10 1.35300845e-09 5.01205108e-09] [-7.03699599e-10 1.48717343e-09 -5.01205108e-09] [-9.36080172e-10 -1.35300845e-09 -5.01205108e-09] [ 1.63977977e-09 -1.34164987e-10 -5.01205108e-09] [ 1.63977977e-09 1.34164987e-10 5.01205108e-09] [-7.03699599e-10 -1.48717343e-09 5.01205108e-09] [-9.36080172e-10 1.35300845e-09 5.01205108e-09]] stress = [ 6.04129977e-10 6.04129977e-10 5.24172006e-10 -1.61453484e-41 -5.59353860e-42 1.91878709e-25] energy per atom = -8.091589026848796 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0