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 16:12:31 -1415.568066 9.295368 BFGS: 1 16:12:33 -1445.876128 11.682101 BFGS: 2 16:12:34 -1456.995769 5.676264 BFGS: 3 16:12:37 -1463.799159 4.819102 BFGS: 4 16:12:39 -1456.102119 10.268126 BFGS: 5 16:12:40 -1465.054976 6.648068 BFGS: 6 16:12:41 -1458.079898 7.812902 BFGS: 7 16:12:42 -1468.388302 3.690062 BFGS: 8 16:12:43 -1461.648322 8.923519 BFGS: 9 16:12:44 -1471.080483 4.797318 BFGS: 10 16:12:47 -1468.075765 4.557651 BFGS: 11 16:12:50 -1472.714803 4.237581 BFGS: 12 16:12:54 -1470.023911 6.872436 BFGS: 13 16:12:55 -1471.212873 3.443511 BFGS: 14 16:12:56 -1470.294221 5.559043 BFGS: 15 16:12:57 -1473.158149 2.072611 BFGS: 16 16:12:58 -1473.124775 2.760997 BFGS: 17 16:13:00 -1473.454405 1.746020 BFGS: 18 16:13:01 -1473.322131 1.882272 BFGS: 19 16:13:03 -1473.601518 0.629852 BFGS: 20 16:13:04 -1473.629414 0.523011 BFGS: 21 16:13:06 -1473.667912 0.398653 BFGS: 22 16:13:06 -1473.772353 0.481311 BFGS: 23 16:13:07 -1473.791076 0.270429 BFGS: 24 16:13:07 -1473.802504 0.188233 BFGS: 25 16:13:08 -1473.808866 0.234653 BFGS: 26 16:13:09 -1473.816632 0.296659 BFGS: 27 16:13:11 -1473.825235 0.262724 BFGS: 28 16:13:12 -1473.834100 0.255418 BFGS: 29 16:13:13 -1473.846916 0.215594 BFGS: 30 16:13:14 -1473.863099 0.162787 BFGS: 31 16:13:16 -1473.880468 0.174164 BFGS: 32 16:13:17 -1473.898422 0.172977 BFGS: 33 16:13:19 -1473.916931 0.203250 BFGS: 34 16:13:20 -1473.935969 0.237940 BFGS: 35 16:13:21 -1473.955517 0.269830 BFGS: 36 16:13:22 -1473.975528 0.301137 BFGS: 37 16:13:22 -1473.995922 0.333031 BFGS: 38 16:13:23 -1474.016391 0.365588 BFGS: 39 16:13:23 -1474.037158 0.398167 BFGS: 40 16:13:24 -1474.058261 0.428070 BFGS: 41 16:13:24 -1474.079605 0.452049 BFGS: 42 16:13:25 -1474.100927 0.466524 BFGS: 43 16:13:25 -1474.122388 0.469337 BFGS: 44 16:13:26 -1474.143949 0.457886 BFGS: 45 16:13:27 -1474.165493 0.432185 BFGS: 46 16:13:27 -1474.186842 0.394428 BFGS: 47 16:13:28 -1474.207783 0.348486 BFGS: 48 16:13:29 -1474.228105 0.298664 BFGS: 49 16:13:30 -1474.247644 0.248763 BFGS: 50 16:13:31 -1474.266316 0.201674 BFGS: 51 16:13:32 -1474.284105 0.159480 BFGS: 52 16:13:32 -1474.301037 0.123803 BFGS: 53 16:13:33 -1474.317157 0.100315 BFGS: 54 16:13:34 -1474.332509 0.093519 BFGS: 55 16:13:34 -1474.347129 0.093952 BFGS: 56 16:13:35 -1474.361042 0.102158 BFGS: 57 16:13:35 -1474.374200 0.107687 BFGS: 58 16:13:36 -1474.386769 0.110266 BFGS: 59 16:13:37 -1474.398548 0.111675 BFGS: 60 16:13:37 -1474.409616 0.108931 BFGS: 61 16:13:38 -1474.419902 0.105645 BFGS: 62 16:13:38 -1474.429465 0.098580 BFGS: 63 16:13:39 -1474.438206 0.091354 BFGS: 64 16:13:39 -1474.446159 0.080293 BFGS: 65 16:13:40 -1474.453226 0.081544 BFGS: 66 16:13:40 -1474.459398 0.083204 BFGS: 67 16:13:40 -1474.464211 0.089232 BFGS: 68 16:13:41 -1474.468197 0.095727 BFGS: 69 16:13:41 -1474.471036 0.096498 BFGS: 70 16:13:42 -1474.472919 0.111916 BFGS: 71 16:13:42 -1474.473653 0.100880 BFGS: 72 16:13:43 -1474.474240 0.119926 BFGS: 73 16:13:43 -1474.475856 0.132679 BFGS: 74 16:13:43 -1474.478363 0.169395 BFGS: 75 16:13:43 -1474.480304 0.156669 BFGS: 76 16:13:43 -1474.482457 0.134203 BFGS: 77 16:13:44 -1474.485366 0.114233 BFGS: 78 16:13:44 -1474.489446 0.157372 BFGS: 79 16:13:44 -1474.492197 0.245972 BFGS: 80 16:13:45 -1474.494394 0.289744 BFGS: 81 16:13:45 -1474.496301 0.303119 BFGS: 82 16:13:45 -1474.498302 0.305488 BFGS: 83 16:13:46 -1474.500687 0.305410 BFGS: 84 16:13:46 -1474.503478 0.304251 BFGS: 85 16:13:47 -1474.506608 0.303642 BFGS: 86 16:13:47 -1474.510005 0.303316 BFGS: 87 16:13:48 -1474.513611 0.303294 BFGS: 88 16:13:48 -1474.517384 0.303427 BFGS: 89 16:13:48 -1474.521293 0.303678 BFGS: 90 16:13:48 -1474.525313 0.303993 BFGS: 91 16:13:49 -1474.529427 0.304351 BFGS: 92 16:13:50 -1474.533620 0.304732 BFGS: 93 16:13:50 -1474.537881 0.305127 BFGS: 94 16:13:51 -1474.542202 0.305528 BFGS: 95 16:13:51 -1474.546576 0.305930 BFGS: 96 16:13:52 -1474.550995 0.306331 BFGS: 97 16:13:52 -1474.555456 0.306727 BFGS: 98 16:13:53 -1474.559954 0.307118 BFGS: 99 16:13:53 -1474.564486 0.307502 BFGS: 100 16:13:53 -1474.569049 0.307880 BFGS: 101 16:13:53 -1474.573640 0.308252 BFGS: 102 16:13:54 -1474.578256 0.308616 BFGS: 103 16:13:54 -1474.582897 0.308973 BFGS: 104 16:13:55 -1474.587560 0.309324 BFGS: 105 16:13:55 -1474.592243 0.309668 BFGS: 106 16:13:56 -1474.596945 0.310005 BFGS: 107 16:13:56 -1474.601666 0.310336 BFGS: 108 16:13:56 -1474.606403 0.310661 BFGS: 109 16:13:57 -1474.611156 0.310980 BFGS: 110 16:13:57 -1474.615923 0.311293 BFGS: 111 16:13:58 -1474.620705 0.311600 BFGS: 112 16:13:58 -1474.625500 0.311902 BFGS: 113 16:13:59 -1474.630308 0.312198 BFGS: 114 16:13:59 -1474.635127 0.312488 BFGS: 115 16:13:59 -1474.639958 0.312774 BFGS: 116 16:14:00 -1474.644800 0.313054 BFGS: 117 16:14:00 -1474.649651 0.313330 BFGS: 118 16:14:00 -1474.654513 0.313600 BFGS: 119 16:14:01 -1474.659384 0.313866 BFGS: 120 16:14:01 -1474.664264 0.314126 BFGS: 121 16:14:02 -1474.669152 0.314382 BFGS: 122 16:14:02 -1474.674049 0.314634 BFGS: 123 16:14:03 -1474.678953 0.314880 BFGS: 124 16:14:03 -1474.683866 0.315122 BFGS: 125 16:14:04 -1474.688785 0.315359 BFGS: 126 16:14:04 -1474.693711 0.315592 BFGS: 127 16:14:04 -1474.698645 0.315820 BFGS: 128 16:14:05 -1474.703585 0.316044 BFGS: 129 16:14:05 -1474.708531 0.316263 BFGS: 130 16:14:06 -1474.713483 0.316477 BFGS: 131 16:14:06 -1474.718441 0.316687 BFGS: 132 16:14:07 -1474.723405 0.316892 BFGS: 133 16:14:07 -1474.728374 0.317093 BFGS: 134 16:14:07 -1474.733349 0.317289 BFGS: 135 16:14:08 -1474.738329 0.317481 BFGS: 136 16:14:08 -1474.743314 0.317668 BFGS: 137 16:14:09 -1474.748305 0.317851 BFGS: 138 16:14:09 -1474.753299 0.318029 BFGS: 139 16:14:09 -1474.758299 0.318202 BFGS: 140 16:14:10 -1474.763303 0.318371 BFGS: 141 16:14:10 -1474.768311 0.318535 BFGS: 142 16:14:10 -1474.773324 0.318695 BFGS: 143 16:14:11 -1474.778340 0.318850 BFGS: 144 16:14:11 -1474.783361 0.319000 BFGS: 145 16:14:11 -1474.788386 0.319145 BFGS: 146 16:14:12 -1474.793414 0.319286 BFGS: 147 16:14:12 -1474.798446 0.319422 BFGS: 148 16:14:12 -1474.803482 0.319553 BFGS: 149 16:14:13 -1474.808521 0.319680 BFGS: 150 16:14:13 -1474.813564 0.319801 BFGS: 151 16:14:13 -1474.818610 0.319918 BFGS: 152 16:14:14 -1474.823659 0.320030 BFGS: 153 16:14:14 -1474.828711 0.320137 BFGS: 154 16:14:14 -1474.833766 0.320239 BFGS: 155 16:14:15 -1474.838824 0.320337 BFGS: 156 16:14:15 -1474.843885 0.320429 BFGS: 157 16:14:15 -1474.848949 0.320517 BFGS: 158 16:14:16 -1474.854015 0.320599 BFGS: 159 16:14:16 -1474.859084 0.320677 BFGS: 160 16:14:17 -1474.864155 0.320749 BFGS: 161 16:14:17 -1474.869228 0.320817 BFGS: 162 16:14:17 -1474.874304 0.320879 BFGS: 163 16:14:18 -1474.879382 0.320936 BFGS: 164 16:14:18 -1474.884463 0.320988 BFGS: 165 16:14:18 -1474.889545 0.321036 BFGS: 166 16:14:18 -1474.894629 0.321077 BFGS: 167 16:14:19 -1474.899715 0.321114 BFGS: 168 16:14:19 -1474.904803 0.321146 BFGS: 169 16:14:19 -1474.909892 0.321172 BFGS: 170 16:14:20 -1474.914983 0.321193 BFGS: 171 16:14:20 -1474.920076 0.321209 BFGS: 172 16:14:20 -1474.925170 0.321219 BFGS: 173 16:14:21 -1474.930265 0.321224 BFGS: 174 16:14:21 -1474.935362 0.321224 BFGS: 175 16:14:21 -1474.940459 0.321218 BFGS: 176 16:14:22 -1474.945558 0.321207 BFGS: 177 16:14:22 -1474.950658 0.321191 BFGS: 178 16:14:22 -1474.955759 0.321169 BFGS: 179 16:14:23 -1474.960861 0.321142 BFGS: 180 16:14:23 -1474.965963 0.321109 BFGS: 181 16:14:23 -1474.971066 0.321071 BFGS: 182 16:14:24 -1474.976170 0.321027 BFGS: 183 16:14:24 -1474.981274 0.320977 BFGS: 184 16:14:24 -1474.986379 0.320922 BFGS: 185 16:14:25 -1474.991484 0.320862 BFGS: 186 16:14:25 -1474.996589 0.320795 BFGS: 187 16:14:25 -1475.001695 0.320723 BFGS: 188 16:14:26 -1475.006800 0.320646 BFGS: 189 16:14:26 -1475.011906 0.320562 BFGS: 190 16:14:26 -1475.017011 0.320473 BFGS: 191 16:14:27 -1475.022116 0.320378 BFGS: 192 16:14:27 -1475.027222 0.320278 BFGS: 193 16:14:27 -1475.032326 0.320171 BFGS: 194 16:14:28 -1475.037431 0.320059 BFGS: 195 16:14:28 -1475.042534 0.319940 BFGS: 196 16:14:28 -1475.047638 0.319816 BFGS: 197 16:14:29 -1475.052740 0.319686 BFGS: 198 16:14:29 -1475.057842 0.319550 BFGS: 199 16:14:29 -1475.062943 0.319408 BFGS: 200 16:14:30 -1475.068043 0.319260 BFGS: 201 16:14:30 -1475.073141 0.319106 BFGS: 202 16:14:30 -1475.078239 0.318945 BFGS: 203 16:14:31 -1475.083336 0.318779 BFGS: 204 16:14:31 -1475.088431 0.318607 BFGS: 205 16:14:31 -1475.093525 0.318428 BFGS: 206 16:14:32 -1475.098617 0.318243 BFGS: 207 16:14:32 -1475.103708 0.318052 BFGS: 208 16:14:32 -1475.108797 0.317855 BFGS: 209 16:14:33 -1475.113885 0.317652 BFGS: 210 16:14:33 -1475.118970 0.317442 BFGS: 211 16:14:33 -1475.124054 0.317226 BFGS: 212 16:14:34 -1475.129135 0.317004 BFGS: 213 16:14:34 -1475.134215 0.316775 BFGS: 214 16:14:34 -1475.139292 0.316540 BFGS: 215 16:14:34 -1475.144367 0.316298 BFGS: 216 16:14:35 -1475.149439 0.316050 BFGS: 217 16:14:35 -1475.154509 0.315795 BFGS: 218 16:14:36 -1475.159576 0.315534 BFGS: 219 16:14:36 -1475.164641 0.315267 BFGS: 220 16:14:36 -1475.169703 0.314992 BFGS: 221 16:14:37 -1475.174762 0.314712 BFGS: 222 16:14:37 -1475.179818 0.314424 BFGS: 223 16:14:37 -1475.184870 0.314130 BFGS: 224 16:14:38 -1475.189920 0.313829 BFGS: 225 16:14:38 -1475.194966 0.313522 BFGS: 226 16:14:39 -1475.200009 0.313207 BFGS: 227 16:14:39 -1475.205049 0.312886 BFGS: 228 16:14:39 -1475.210085 0.312558 BFGS: 229 16:14:40 -1475.215117 0.312224 BFGS: 230 16:14:40 -1475.220145 0.311882 BFGS: 231 16:14:40 -1475.225170 0.311533 BFGS: 232 16:14:40 -1475.230190 0.311178 BFGS: 233 16:14:41 -1475.235207 0.310816 BFGS: 234 16:14:41 -1475.240219 0.310446 BFGS: 235 16:14:41 -1475.245227 0.310070 BFGS: 236 16:14:42 -1475.250230 0.309686 BFGS: 237 16:14:42 -1475.255229 0.309296 BFGS: 238 16:14:42 -1475.260224 0.308898 BFGS: 239 16:14:43 -1475.265213 0.308493 BFGS: 240 16:14:43 -1475.270198 0.308081 BFGS: 241 16:14:43 -1475.275178 0.307661 BFGS: 242 16:14:44 -1475.280153 0.307235 BFGS: 243 16:14:44 -1475.285122 0.306801 BFGS: 244 16:14:44 -1475.290087 0.306360 BFGS: 245 16:14:45 -1475.295045 0.305911 BFGS: 246 16:14:45 -1475.299999 0.305455 BFGS: 247 16:14:45 -1475.304947 0.304992 BFGS: 248 16:14:46 -1475.309889 0.304521 BFGS: 249 16:14:46 -1475.314825 0.304043 BFGS: 250 16:14:47 -1475.319755 0.303557 BFGS: 251 16:14:47 -1475.324680 0.303064 BFGS: 252 16:14:47 -1475.329598 0.302563 BFGS: 253 16:14:48 -1475.334510 0.302055 BFGS: 254 16:14:48 -1475.339415 0.301539 BFGS: 255 16:14:48 -1475.344314 0.301015 BFGS: 256 16:14:48 -1475.349206 0.300483 BFGS: 257 16:14:48 -1475.354092 0.299944 BFGS: 258 16:14:49 -1475.358970 0.299397 BFGS: 259 16:14:49 -1475.363842 0.298842 BFGS: 260 16:14:49 -1475.368706 0.298279 BFGS: 261 16:14:50 -1475.373564 0.297709 BFGS: 262 16:14:50 -1475.378414 0.297130 BFGS: 263 16:14:50 -1475.383256 0.296544 BFGS: 264 16:14:50 -1475.388091 0.295949 BFGS: 265 16:14:51 -1475.392918 0.295347 BFGS: 266 16:14:51 -1475.397737 0.294736 BFGS: 267 16:14:52 -1475.402549 0.294117 BFGS: 268 16:14:52 -1475.407352 0.293491 BFGS: 269 16:14:52 -1475.412147 0.292856 BFGS: 270 16:14:53 -1475.416933 0.292212 BFGS: 271 16:14:53 -1475.421712 0.291561 BFGS: 272 16:14:53 -1475.426481 0.290901 BFGS: 273 16:14:53 -1475.431242 0.290233 BFGS: 274 16:14:54 -1475.435994 0.289557 BFGS: 275 16:14:54 -1475.440737 0.288872 BFGS: 276 16:14:54 -1475.445471 0.288179 BFGS: 277 16:14:55 -1475.450195 0.287477 BFGS: 278 16:14:55 -1475.454910 0.286767 BFGS: 279 16:14:56 -1475.459616 0.286049 BFGS: 280 16:14:56 -1475.464312 0.285321 BFGS: 281 16:14:56 -1475.468998 0.284585 BFGS: 282 16:14:56 -1475.473674 0.283841 BFGS: 283 16:14:57 -1475.478340 0.283088 BFGS: 284 16:14:57 -1475.482996 0.282326 BFGS: 285 16:14:57 -1475.487642 0.281555 BFGS: 286 16:14:57 -1475.492277 0.280776 BFGS: 287 16:14:58 -1475.496901 0.279987 BFGS: 288 16:14:58 -1475.501515 0.279190 BFGS: 289 16:14:58 -1475.506118 0.278384 BFGS: 290 16:14:58 -1475.510709 0.277569 BFGS: 291 16:14:59 -1475.515290 0.276745 BFGS: 292 16:14:59 -1475.519859 0.275912 BFGS: 293 16:15:00 -1475.524417 0.275069 BFGS: 294 16:15:00 -1475.528963 0.274218 BFGS: 295 16:15:00 -1475.533497 0.273358 BFGS: 296 16:15:01 -1475.538019 0.272488 BFGS: 297 16:15:01 -1475.542529 0.271609 BFGS: 298 16:15:01 -1475.547027 0.270721 BFGS: 299 16:15:01 -1475.551513 0.269823 BFGS: 300 16:15:02 -1475.555986 0.268916 BFGS: 301 16:15:02 -1475.560446 0.268000 BFGS: 302 16:15:02 -1475.564893 0.267074 BFGS: 303 16:15:03 -1475.569328 0.266139 BFGS: 304 16:15:03 -1475.573749 0.265194 BFGS: 305 16:15:03 -1475.578157 0.264240 BFGS: 306 16:15:04 -1475.582552 0.263276 BFGS: 307 16:15:04 -1475.586932 0.262302 BFGS: 308 16:15:04 -1475.591299 0.261319 BFGS: 309 16:15:04 -1475.595653 0.260326 BFGS: 310 16:15:05 -1475.599991 0.259323 BFGS: 311 16:15:05 -1475.604316 0.258310 BFGS: 312 16:15:05 -1475.608626 0.257287 BFGS: 313 16:15:06 -1475.612922 0.256255 BFGS: 314 16:15:06 -1475.617203 0.255212 BFGS: 315 16:15:06 -1475.621469 0.254160 BFGS: 316 16:15:07 -1475.625719 0.253097 BFGS: 317 16:15:07 -1475.629955 0.252024 BFGS: 318 16:15:07 -1475.634175 0.250942 BFGS: 319 16:15:08 -1475.638379 0.249848 BFGS: 320 16:15:08 -1475.642567 0.248745 BFGS: 321 16:15:08 -1475.646740 0.247632 BFGS: 322 16:15:08 -1475.650896 0.246508 BFGS: 323 16:15:09 -1475.655036 0.245373 BFGS: 324 16:15:09 -1475.659160 0.244229 BFGS: 325 16:15:09 -1475.663266 0.243073 BFGS: 326 16:15:10 -1475.667356 0.241907 BFGS: 327 16:15:10 -1475.671429 0.240731 BFGS: 328 16:15:10 -1475.675485 0.239544 BFGS: 329 16:15:11 -1475.679523 0.238346 BFGS: 330 16:15:11 -1475.683543 0.237138 BFGS: 331 16:15:11 -1475.687546 0.235919 BFGS: 332 16:15:12 -1475.691531 0.234689 BFGS: 333 16:15:12 -1475.695497 0.233448 BFGS: 334 16:15:12 -1475.699445 0.232196 BFGS: 335 16:15:13 -1475.703375 0.230933 BFGS: 336 16:15:13 -1475.707286 0.229660 BFGS: 337 16:15:13 -1475.711177 0.228375 BFGS: 338 16:15:14 -1475.715050 0.227079 BFGS: 339 16:15:14 -1475.718903 0.225771 BFGS: 340 16:15:14 -1475.722737 0.224453 BFGS: 341 16:15:15 -1475.726551 0.223123 BFGS: 342 16:15:15 -1475.730345 0.221782 BFGS: 343 16:15:15 -1475.734118 0.220429 BFGS: 344 16:15:16 -1475.737872 0.219065 BFGS: 345 16:15:16 -1475.741604 0.217690 BFGS: 346 16:15:16 -1475.745316 0.216303 BFGS: 347 16:15:17 -1475.749007 0.214904 BFGS: 348 16:15:17 -1475.752677 0.213494 BFGS: 349 16:15:17 -1475.756325 0.212072 BFGS: 350 16:15:18 -1475.759952 0.210638 BFGS: 351 16:15:18 -1475.763557 0.209192 BFGS: 352 16:15:18 -1475.767139 0.207734 BFGS: 353 16:15:19 -1475.770700 0.206264 BFGS: 354 16:15:19 -1475.774237 0.204783 BFGS: 355 16:15:19 -1475.777752 0.203289 BFGS: 356 16:15:20 -1475.781244 0.201783 BFGS: 357 16:15:20 -1475.784713 0.200265 BFGS: 358 16:15:20 -1475.788158 0.198734 BFGS: 359 16:15:20 -1475.791580 0.197191 BFGS: 360 16:15:21 -1475.794977 0.195636 BFGS: 361 16:15:21 -1475.798351 0.194068 BFGS: 362 16:15:21 -1475.801700 0.192488 BFGS: 363 16:15:22 -1475.805024 0.190895 BFGS: 364 16:15:22 -1475.808324 0.189290 BFGS: 365 16:15:22 -1475.811598 0.187671 BFGS: 366 16:15:23 -1475.814847 0.186040 BFGS: 367 16:15:23 -1475.818071 0.184396 BFGS: 368 16:15:23 -1475.821268 0.182739 BFGS: 369 16:15:23 -1475.824439 0.181069 BFGS: 370 16:15:24 -1475.827584 0.179386 BFGS: 371 16:15:24 -1475.830702 0.177690 BFGS: 372 16:15:25 -1475.833794 0.175981 BFGS: 373 16:15:25 -1475.836858 0.174258 BFGS: 374 16:15:25 -1475.839894 0.172523 BFGS: 375 16:15:26 -1475.842903 0.170773 BFGS: 376 16:15:26 -1475.845884 0.169010 BFGS: 377 16:15:26 -1475.848837 0.167234 BFGS: 378 16:15:26 -1475.851761 0.165444 BFGS: 379 16:15:27 -1475.854656 0.163640 BFGS: 380 16:15:27 -1475.857522 0.161822 BFGS: 381 16:15:27 -1475.860359 0.159990 BFGS: 382 16:15:28 -1475.863166 0.158145 BFGS: 383 16:15:28 -1475.865943 0.156285 BFGS: 384 16:15:28 -1475.868690 0.154412 BFGS: 385 16:15:29 -1475.871406 0.152524 BFGS: 386 16:15:29 -1475.874092 0.150622 BFGS: 387 16:15:29 -1475.876746 0.148705 BFGS: 388 16:15:29 -1475.879368 0.146774 BFGS: 389 16:15:30 -1475.881959 0.144829 BFGS: 390 16:15:30 -1475.884518 0.142868 BFGS: 391 16:15:31 -1475.887044 0.140894 BFGS: 392 16:15:31 -1475.889538 0.138904 BFGS: 393 16:15:32 -1475.891998 0.136901 BFGS: 394 16:15:32 -1475.894425 0.134879 BFGS: 395 16:15:32 -1475.896818 0.132848 BFGS: 396 16:15:32 -1475.899177 0.130795 BFGS: 397 16:15:33 -1475.901502 0.128735 BFGS: 398 16:15:33 -1475.903792 0.126648 BFGS: 399 16:15:34 -1475.906046 0.124563 BFGS: 400 16:15:34 -1475.908266 0.122438 BFGS: 401 16:15:34 -1475.910449 0.120332 BFGS: 402 16:15:35 -1475.912596 0.118162 BFGS: 403 16:15:35 -1475.914707 0.116044 BFGS: 404 16:15:35 -1475.916780 0.113816 BFGS: 405 16:15:36 -1475.918816 0.112026 BFGS: 406 16:15:36 -1475.920814 0.110742 BFGS: 407 16:15:37 -1475.922775 0.108843 BFGS: 408 16:15:37 -1475.924695 0.107795 BFGS: 409 16:15:37 -1475.926581 0.105441 BFGS: 410 16:15:38 -1475.928420 0.104944 BFGS: 411 16:15:38 -1475.930229 0.101698 BFGS: 412 16:15:38 -1475.931984 0.102257 BFGS: 413 16:15:39 -1475.933716 0.097706 BFGS: 414 16:15:39 -1475.935386 0.099233 BFGS: 415 16:15:39 -1475.937034 0.094324 BFGS: 416 16:15:40 -1475.938622 0.095227 BFGS: 417 16:15:40 -1475.940182 0.091415 BFGS: 418 16:15:40 -1475.941688 0.091064 BFGS: 419 16:15:41 -1475.943158 0.088205 BFGS: 420 16:15:41 -1475.944579 0.087046 BFGS: 421 16:15:41 -1475.945959 0.084651 BFGS: 422 16:15:41 -1475.947292 0.083057 BFGS: 423 16:15:42 -1475.948582 0.080840 BFGS: 424 16:15:42 -1475.949824 0.078997 BFGS: 425 16:15:42 -1475.951021 0.076817 BFGS: 426 16:15:42 -1475.952171 0.074805 BFGS: 427 16:15:43 -1475.953273 0.072591 BFGS: 428 16:15:43 -1475.954327 0.070442 BFGS: 429 16:15:43 -1475.955334 0.068151 BFGS: 430 16:15:44 -1475.956290 0.065869 BFGS: 431 16:15:44 -1475.957198 0.063832 BFGS: 432 16:15:44 -1475.958055 0.063244 BFGS: 433 16:15:45 -1475.958862 0.062646 BFGS: 434 16:15:45 -1475.959618 0.061945 BFGS: 435 16:15:45 -1475.960324 0.061217 BFGS: 436 16:15:45 -1475.960977 0.060363 BFGS: 437 16:15:46 -1475.961580 0.059458 BFGS: 438 16:15:46 -1475.962132 0.058379 BFGS: 439 16:15:47 -1475.962635 0.057208 BFGS: 440 16:15:47 -1475.963092 0.055756 BFGS: 441 16:15:47 -1475.963508 0.054103 BFGS: 442 16:15:48 -1475.963896 0.051844 BFGS: 443 16:15:48 -1475.964288 0.048900 BFGS: 444 16:15:48 -1475.964768 0.043263 BFGS: 445 16:15:49 -1475.965324 0.037980 BFGS: 446 16:15:49 -1475.966128 0.031131 BFGS: 447 16:15:49 -1475.966644 0.027711 BFGS: 448 16:15:49 -1475.967070 0.023758 BFGS: 449 16:15:50 -1475.967430 0.020850 BFGS: 450 16:15:50 -1475.967737 0.017094 BFGS: 451 16:15:51 -1475.967990 0.014440 BFGS: 452 16:15:51 -1475.968194 0.010655 BFGS: 453 16:15:51 -1475.968346 0.008286 BFGS: 454 16:15:52 -1475.968450 0.004264 BFGS: 455 16:15:52 -1475.968503 0.002830 BFGS: 456 16:15:52 -1475.968511 0.002363 BFGS: 457 16:15:53 -1475.968511 0.001620 BFGS: 458 16:15:53 -1475.968511 0.000192 BFGS: 459 16:15:54 -1475.968511 0.000124 BFGS: 460 16:15:54 -1475.968511 0.000055 BFGS: 461 16:15:54 -1475.968511 0.000017 BFGS: 462 16:15:54 -1475.968511 0.000010 BFGS: 463 16:15:55 -1475.968511 0.000006 BFGS: 464 16:15:55 -1475.968511 0.000001 BFGS: 465 16:15:56 -1475.968511 0.000001 BFGS: 466 16:15:56 -1475.968511 0.000001 BFGS: 467 16:15:56 -1475.968511 0.000000 BFGS: 468 16:15:57 -1475.968511 0.000000 BFGS: 469 16:15:57 -1475.968511 0.000000 BFGS: 470 16:15:58 -1475.968511 0.000000 BFGS: 471 16:15:58 -1475.968511 0.000000 Minimization converged after 471 steps. Maximum force component: 8.35381514288157e-09 eV/Angstrom Maximum stress component: 2.999477114262485e-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] [2.38988722e-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 2.38988722e-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] [2.38988722e-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 2.38988722e-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([[9.345764244945375, -5.885963209810785e-18, -1.3235251801192685e-35], [-4.6728821224726875, 8.093669253903009, -2.5395630414124786e-35], [-3.373661061282179e-35, -9.319904831500954e-35, 23.533730490957947]]) forces = [[ 2.02988924e-09 -1.17195710e-09 8.35381514e-09] [ 6.75981179e-26 2.34391419e-09 8.35381514e-09] [-2.02988924e-09 -1.17195710e-09 8.35381514e-09] [-2.02988924e-09 1.17195710e-09 -8.35381514e-09] [ 2.02988924e-09 1.17195710e-09 -8.35381514e-09] [-5.83622006e-25 -2.34391419e-09 -8.35381514e-09] [ 2.02988924e-09 -1.17195710e-09 8.35381514e-09] [-3.67634533e-26 2.34391419e-09 8.35381514e-09] [-2.02988924e-09 -1.17195710e-09 8.35381514e-09] [-2.02988924e-09 1.17195710e-09 -8.35381514e-09] [ 2.02988924e-09 1.17195710e-09 -8.35381514e-09] [-3.28109275e-26 -2.34391419e-09 -8.35381514e-09] [ 2.02988924e-09 -1.17195710e-09 8.35381514e-09] [ 2.74393271e-25 2.34391419e-09 8.35381514e-09] [-2.02988924e-09 -1.17195710e-09 8.35381514e-09] [-2.02988924e-09 1.17195710e-09 -8.35381514e-09] [ 2.02988924e-09 1.17195710e-09 -8.35381514e-09] [-3.09180461e-25 -2.34391419e-09 -8.35381514e-09] [-1.76293217e-09 1.01782936e-09 -1.18806073e-09] [ 5.57037372e-26 -2.03565873e-09 -1.18806073e-09] [ 1.76293217e-09 1.01782936e-09 -1.18806073e-09] [ 1.76293217e-09 -1.01782936e-09 1.18806073e-09] [-1.76293217e-09 -1.01782936e-09 1.18806073e-09] [-5.57037372e-26 2.03565873e-09 1.18806073e-09] [-1.76293217e-09 1.01782936e-09 -1.18806073e-09] [ 2.97286081e-25 -2.03565873e-09 -1.18806073e-09] [ 1.76293217e-09 1.01782936e-09 -1.18806073e-09] [ 1.76293217e-09 -1.01782936e-09 1.18806073e-09] [-1.76293217e-09 -1.01782936e-09 1.18806073e-09] [ 3.23099379e-25 2.03565873e-09 1.18806073e-09] [-1.76293217e-09 1.01782936e-09 -1.18806073e-09] [-5.64681722e-25 -2.03565873e-09 -1.18806073e-09] [ 1.76293217e-09 1.01782936e-09 -1.18806073e-09] [ 1.76293217e-09 -1.01782936e-09 1.18806073e-09] [-1.76293217e-09 -1.01782936e-09 1.18806073e-09] [-9.04909276e-26 2.03565873e-09 1.18806073e-09] [-2.99951408e-09 1.91525570e-09 -3.80078690e-09] [-1.58903048e-10 -3.55528324e-09 -3.80078690e-09] [ 3.15841713e-09 1.64002754e-09 -3.80078690e-09] [ 3.15841713e-09 -1.64002754e-09 3.80078690e-09] [-2.99951408e-09 -1.91525570e-09 3.80078690e-09] [-1.58903048e-10 3.55528324e-09 3.80078690e-09] [-2.99951408e-09 1.91525570e-09 -3.80078690e-09] [-1.58903048e-10 -3.55528324e-09 -3.80078690e-09] [ 3.15841713e-09 1.64002754e-09 -3.80078690e-09] [ 3.15841713e-09 -1.64002754e-09 3.80078690e-09] [-2.99951408e-09 -1.91525570e-09 3.80078690e-09] [-1.58903048e-10 3.55528324e-09 3.80078690e-09] [-2.99951408e-09 1.91525570e-09 -3.80078690e-09] [-1.58903048e-10 -3.55528324e-09 -3.80078690e-09] [ 3.15841713e-09 1.64002754e-09 -3.80078690e-09] [ 3.15841713e-09 -1.64002754e-09 3.80078690e-09] [-2.99951408e-09 -1.91525570e-09 3.80078690e-09] [-1.58903048e-10 3.55528324e-09 3.80078690e-09] [ 2.99951408e-09 -1.91525570e-09 3.80078690e-09] [ 1.58903048e-10 3.55528324e-09 3.80078690e-09] [-3.15841713e-09 -1.64002754e-09 3.80078690e-09] [-3.15841713e-09 1.64002754e-09 -3.80078690e-09] [ 2.99951408e-09 1.91525570e-09 -3.80078690e-09] [ 1.58903048e-10 -3.55528324e-09 -3.80078690e-09] [ 2.99951408e-09 -1.91525570e-09 3.80078690e-09] [ 1.58903048e-10 3.55528324e-09 3.80078690e-09] [-3.15841713e-09 -1.64002754e-09 3.80078690e-09] [-3.15841713e-09 1.64002754e-09 -3.80078690e-09] [ 2.99951408e-09 1.91525570e-09 -3.80078690e-09] [ 1.58903048e-10 -3.55528324e-09 -3.80078690e-09] [ 2.99951408e-09 -1.91525570e-09 3.80078690e-09] [ 1.58903048e-10 3.55528324e-09 3.80078690e-09] [-3.15841713e-09 -1.64002754e-09 3.80078690e-09] [-3.15841713e-09 1.64002754e-09 -3.80078690e-09] [ 2.99951408e-09 1.91525570e-09 -3.80078690e-09] [ 1.58903048e-10 -3.55528324e-09 -3.80078690e-09] [-3.28855847e-09 1.10439217e-09 6.96903466e-09] [ 6.87847559e-10 -3.40017126e-09 6.96903466e-09] [ 2.60071091e-09 2.29577909e-09 6.96903466e-09] [ 2.60071091e-09 -2.29577909e-09 -6.96903466e-09] [-3.28855847e-09 -1.10439217e-09 -6.96903466e-09] [ 6.87847559e-10 3.40017126e-09 -6.96903466e-09] [-3.28855847e-09 1.10439217e-09 6.96903466e-09] [ 6.87847559e-10 -3.40017126e-09 6.96903466e-09] [ 2.60071091e-09 2.29577909e-09 6.96903466e-09] [ 2.60071091e-09 -2.29577909e-09 -6.96903466e-09] [-3.28855847e-09 -1.10439217e-09 -6.96903466e-09] [ 6.87847559e-10 3.40017126e-09 -6.96903466e-09] [-3.28855847e-09 1.10439217e-09 6.96903466e-09] [ 6.87847559e-10 -3.40017126e-09 6.96903466e-09] [ 2.60071091e-09 2.29577909e-09 6.96903466e-09] [ 2.60071091e-09 -2.29577909e-09 -6.96903466e-09] [-3.28855847e-09 -1.10439217e-09 -6.96903466e-09] [ 6.87847559e-10 3.40017126e-09 -6.96903466e-09] [ 3.28855847e-09 -1.10439217e-09 -6.96903466e-09] [-6.87847559e-10 3.40017126e-09 -6.96903466e-09] [-2.60071091e-09 -2.29577909e-09 -6.96903466e-09] [-2.60071091e-09 2.29577909e-09 6.96903466e-09] [ 3.28855847e-09 1.10439217e-09 6.96903466e-09] [-6.87847559e-10 -3.40017126e-09 6.96903466e-09] [ 3.28855847e-09 -1.10439217e-09 -6.96903466e-09] [-6.87847559e-10 3.40017126e-09 -6.96903466e-09] [-2.60071091e-09 -2.29577909e-09 -6.96903466e-09] [-2.60071091e-09 2.29577909e-09 6.96903466e-09] [ 3.28855847e-09 1.10439217e-09 6.96903466e-09] [-6.87847559e-10 -3.40017126e-09 6.96903466e-09] [ 3.28855847e-09 -1.10439217e-09 -6.96903466e-09] [-6.87847559e-10 3.40017126e-09 -6.96903466e-09] [-2.60071091e-09 -2.29577909e-09 -6.96903466e-09] [-2.60071091e-09 2.29577909e-09 6.96903466e-09] [ 3.28855847e-09 1.10439217e-09 6.96903466e-09] [-6.87847559e-10 -3.40017126e-09 6.96903466e-09] [ 1.28624502e-09 -3.37240472e-09 8.91954985e-10] [ 2.27746565e-09 2.80012322e-09 8.91954985e-10] [-3.56371067e-09 5.72281498e-10 8.91954985e-10] [-3.56371067e-09 -5.72281498e-10 -8.91954985e-10] [ 1.28624502e-09 3.37240472e-09 -8.91954985e-10] [ 2.27746565e-09 -2.80012322e-09 -8.91954985e-10] [ 1.28624502e-09 -3.37240472e-09 8.91954985e-10] [ 2.27746565e-09 2.80012322e-09 8.91954985e-10] [-3.56371067e-09 5.72281498e-10 8.91954985e-10] [-3.56371067e-09 -5.72281498e-10 -8.91954985e-10] [ 1.28624502e-09 3.37240472e-09 -8.91954985e-10] [ 2.27746565e-09 -2.80012322e-09 -8.91954985e-10] [ 1.28624502e-09 -3.37240472e-09 8.91954985e-10] [ 2.27746565e-09 2.80012322e-09 8.91954985e-10] [-3.56371067e-09 5.72281498e-10 8.91954985e-10] [-3.56371067e-09 -5.72281498e-10 -8.91954985e-10] [ 1.28624502e-09 3.37240472e-09 -8.91954985e-10] [ 2.27746565e-09 -2.80012322e-09 -8.91954985e-10] [-1.28624502e-09 3.37240472e-09 -8.91954985e-10] [-2.27746565e-09 -2.80012322e-09 -8.91954985e-10] [ 3.56371067e-09 -5.72281498e-10 -8.91954985e-10] [ 3.56371067e-09 5.72281498e-10 8.91954985e-10] [-1.28624502e-09 -3.37240472e-09 8.91954985e-10] [-2.27746565e-09 2.80012322e-09 8.91954985e-10] [-1.28624502e-09 3.37240472e-09 -8.91954985e-10] [-2.27746565e-09 -2.80012322e-09 -8.91954985e-10] [ 3.56371067e-09 -5.72281498e-10 -8.91954985e-10] [ 3.56371067e-09 5.72281498e-10 8.91954985e-10] [-1.28624502e-09 -3.37240472e-09 8.91954985e-10] [-2.27746565e-09 2.80012322e-09 8.91954985e-10] [-1.28624502e-09 3.37240472e-09 -8.91954985e-10] [-2.27746565e-09 -2.80012322e-09 -8.91954985e-10] [ 3.56371067e-09 -5.72281498e-10 -8.91954985e-10] [ 3.56371067e-09 5.72281498e-10 8.91954985e-10] [-1.28624502e-09 -3.37240472e-09 8.91954985e-10] [-2.27746565e-09 2.80012322e-09 8.91954985e-10] [-6.39214021e-10 -4.26233609e-11 4.40492257e-10] [ 3.56519924e-10 -5.32263900e-10 4.40492257e-10] [ 2.82694097e-10 5.74887261e-10 4.40492257e-10] [ 2.82694097e-10 -5.74887261e-10 -4.40492257e-10] [-6.39214021e-10 4.26233609e-11 -4.40492257e-10] [ 3.56519924e-10 5.32263900e-10 -4.40492257e-10] [-6.39214021e-10 -4.26233609e-11 4.40492257e-10] [ 3.56519924e-10 -5.32263900e-10 4.40492257e-10] [ 2.82694097e-10 5.74887261e-10 4.40492257e-10] [ 2.82694097e-10 -5.74887261e-10 -4.40492257e-10] [-6.39214021e-10 4.26233609e-11 -4.40492257e-10] [ 3.56519924e-10 5.32263900e-10 -4.40492257e-10] [-6.39214021e-10 -4.26233609e-11 4.40492257e-10] [ 3.56519924e-10 -5.32263900e-10 4.40492257e-10] [ 2.82694097e-10 5.74887261e-10 4.40492257e-10] [ 2.82694097e-10 -5.74887261e-10 -4.40492257e-10] [-6.39214021e-10 4.26233609e-11 -4.40492257e-10] [ 3.56519924e-10 5.32263900e-10 -4.40492257e-10] [ 6.39214021e-10 4.26233609e-11 -4.40492257e-10] [-3.56519924e-10 5.32263900e-10 -4.40492257e-10] [-2.82694097e-10 -5.74887261e-10 -4.40492257e-10] [-2.82694097e-10 5.74887261e-10 4.40492257e-10] [ 6.39214021e-10 -4.26233609e-11 4.40492257e-10] [-3.56519924e-10 -5.32263900e-10 4.40492257e-10] [ 6.39214021e-10 4.26233609e-11 -4.40492257e-10] [-3.56519924e-10 5.32263900e-10 -4.40492257e-10] [-2.82694097e-10 -5.74887261e-10 -4.40492257e-10] [-2.82694097e-10 5.74887261e-10 4.40492257e-10] [ 6.39214021e-10 -4.26233609e-11 4.40492257e-10] [-3.56519924e-10 -5.32263900e-10 4.40492257e-10] [ 6.39214021e-10 4.26233609e-11 -4.40492257e-10] [-3.56519924e-10 5.32263900e-10 -4.40492257e-10] [-2.82694097e-10 -5.74887261e-10 -4.40492257e-10] [-2.82694097e-10 5.74887261e-10 4.40492257e-10] [ 6.39214021e-10 -4.26233609e-11 4.40492257e-10] [-3.56519924e-10 -5.32263900e-10 4.40492257e-10]] stress = [ 2.37581539e-10 2.37581539e-10 2.99947711e-10 -5.89022202e-32 -1.02021638e-31 -1.49762749e-25] energy per atom = -8.091589026848311 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0