element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 16:18:14 -1720.893752 0.835611 BFGS: 1 16:18:16 -1721.559376 0.778515 BFGS: 2 16:18:17 -1722.108287 0.716433 BFGS: 3 16:18:19 -1722.782796 0.598312 BFGS: 4 16:18:20 -1722.995564 0.546127 BFGS: 5 16:18:22 -1723.102345 0.525440 BFGS: 6 16:18:23 -1723.132828 0.514731 BFGS: 7 16:18:26 -1723.165329 0.507216 BFGS: 8 16:18:28 -1723.219567 0.500883 BFGS: 9 16:18:31 -1723.274272 0.496844 BFGS: 10 16:18:34 -1723.332112 0.493976 BFGS: 11 16:18:36 -1723.392607 0.491608 BFGS: 12 16:18:39 -1723.455169 0.489522 BFGS: 13 16:18:42 -1723.519346 0.487594 BFGS: 14 16:18:44 -1723.584823 0.485768 BFGS: 15 16:18:47 -1723.651370 0.484016 BFGS: 16 16:18:49 -1723.718815 0.482319 BFGS: 17 16:18:52 -1723.787024 0.480668 BFGS: 18 16:18:54 -1723.855891 0.479056 BFGS: 19 16:18:55 -1723.925330 0.477478 BFGS: 20 16:18:57 -1723.995267 0.475929 BFGS: 21 16:18:59 -1724.065641 0.474408 BFGS: 22 16:19:01 -1724.136400 0.472912 BFGS: 23 16:19:04 -1724.207499 0.471439 BFGS: 24 16:19:07 -1724.278896 0.469988 BFGS: 25 16:19:09 -1724.350558 0.468556 BFGS: 26 16:19:11 -1724.422453 0.467143 BFGS: 27 16:19:13 -1724.494552 0.465747 BFGS: 28 16:19:16 -1724.566829 0.464368 BFGS: 29 16:19:20 -1724.639261 0.463005 BFGS: 30 16:19:22 -1724.711826 0.461656 BFGS: 31 16:19:23 -1724.784505 0.460320 BFGS: 32 16:19:25 -1724.857280 0.458998 BFGS: 33 16:19:27 -1724.930132 0.457689 BFGS: 34 16:19:29 -1725.003047 0.456391 BFGS: 35 16:19:30 -1725.076009 0.455104 BFGS: 36 16:19:32 -1725.149004 0.453828 BFGS: 37 16:19:33 -1725.222020 0.452563 BFGS: 38 16:19:35 -1725.295044 0.451307 BFGS: 39 16:19:38 -1725.368065 0.450060 BFGS: 40 16:19:39 -1725.441071 0.448822 BFGS: 41 16:19:42 -1725.514057 0.447592 BFGS: 42 16:19:43 -1725.587052 0.446479 BFGS: 43 16:19:45 -1725.659993 0.445387 BFGS: 44 16:19:47 -1725.732884 0.444299 BFGS: 45 16:19:48 -1725.805728 0.443212 BFGS: 46 16:19:50 -1725.878526 0.442127 BFGS: 47 16:19:51 -1725.951277 0.441044 BFGS: 48 16:19:53 -1726.023975 0.439963 BFGS: 49 16:19:54 -1726.096615 0.438886 BFGS: 50 16:19:55 -1726.169192 0.437811 BFGS: 51 16:19:56 -1726.241699 0.436739 BFGS: 52 16:19:58 -1726.314131 0.435670 BFGS: 53 16:20:01 -1726.386483 0.434604 BFGS: 54 16:20:02 -1726.458749 0.433541 BFGS: 55 16:20:04 -1726.530924 0.432481 BFGS: 56 16:20:06 -1726.603003 0.431424 BFGS: 57 16:20:07 -1726.674981 0.430371 BFGS: 58 16:20:09 -1726.746854 0.429320 BFGS: 59 16:20:10 -1726.818619 0.428272 BFGS: 60 16:20:12 -1726.890270 0.427226 BFGS: 61 16:20:13 -1726.961805 0.426184 BFGS: 62 16:20:15 -1727.033221 0.425144 BFGS: 63 16:20:17 -1727.104512 0.424107 BFGS: 64 16:20:19 -1727.175678 0.423072 BFGS: 65 16:20:21 -1727.246715 0.422040 BFGS: 66 16:20:24 -1727.317620 0.421011 BFGS: 67 16:20:25 -1727.388390 0.419983 BFGS: 68 16:20:27 -1727.459024 0.418959 BFGS: 69 16:20:29 -1727.529519 0.417936 BFGS: 70 16:20:30 -1727.599873 0.416915 BFGS: 71 16:20:32 -1727.670085 0.415897 BFGS: 72 16:20:34 -1727.740151 0.414881 BFGS: 73 16:20:35 -1727.810071 0.413867 BFGS: 74 16:20:36 -1727.879843 0.412855 BFGS: 75 16:20:38 -1727.949465 0.411844 BFGS: 76 16:20:42 -1728.018937 0.410836 BFGS: 77 16:20:45 -1728.088257 0.409830 BFGS: 78 16:20:46 -1728.157423 0.408825 BFGS: 79 16:20:47 -1728.226434 0.407822 BFGS: 80 16:20:49 -1728.295290 0.406821 BFGS: 81 16:20:50 -1728.363990 0.405821 BFGS: 82 16:20:52 -1728.432533 0.404824 BFGS: 83 16:20:53 -1728.500917 0.403827 BFGS: 84 16:20:55 -1728.569142 0.402833 BFGS: 85 16:20:56 -1728.637208 0.401840 BFGS: 86 16:20:58 -1728.705113 0.400849 BFGS: 87 16:21:00 -1728.772858 0.399859 BFGS: 88 16:21:01 -1728.840441 0.398871 BFGS: 89 16:21:03 -1728.907862 0.397884 BFGS: 90 16:21:04 -1728.975121 0.396898 BFGS: 91 16:21:05 -1729.042218 0.395914 BFGS: 92 16:21:06 -1729.109151 0.394932 BFGS: 93 16:21:07 -1729.175921 0.393951 BFGS: 94 16:21:09 -1729.242527 0.392971 BFGS: 95 16:21:10 -1729.308970 0.391993 BFGS: 96 16:21:11 -1729.375248 0.391016 BFGS: 97 16:21:13 -1729.441362 0.390041 BFGS: 98 16:21:15 -1729.507311 0.389067 BFGS: 99 16:21:16 -1729.573096 0.388094 BFGS: 100 16:21:18 -1729.638715 0.387122 BFGS: 101 16:21:19 -1729.704170 0.386152 BFGS: 102 16:21:21 -1729.769460 0.385184 BFGS: 103 16:21:23 -1729.834585 0.384216 BFGS: 104 16:21:25 -1729.899545 0.383250 BFGS: 105 16:21:27 -1729.964339 0.382285 BFGS: 106 16:21:28 -1730.028969 0.381322 BFGS: 107 16:21:30 -1730.093433 0.380359 BFGS: 108 16:21:32 -1730.157732 0.379398 BFGS: 109 16:21:33 -1730.221867 0.378439 BFGS: 110 16:21:34 -1730.285836 0.377480 BFGS: 111 16:21:36 -1730.349640 0.376523 BFGS: 112 16:21:38 -1730.413279 0.375568 BFGS: 113 16:21:40 -1730.476754 0.374613 BFGS: 114 16:21:41 -1730.540064 0.373660 BFGS: 115 16:21:43 -1730.603209 0.372708 BFGS: 116 16:21:44 -1730.666190 0.371757 BFGS: 117 16:21:46 -1730.729007 0.370808 BFGS: 118 16:21:47 -1730.791659 0.369860 BFGS: 119 16:21:49 -1730.854148 0.368913 BFGS: 120 16:21:50 -1730.916472 0.367968 BFGS: 121 16:21:51 -1730.978632 0.367023 BFGS: 122 16:21:52 -1731.040629 0.366080 BFGS: 123 16:21:54 -1731.102463 0.365139 BFGS: 124 16:21:55 -1731.164133 0.364198 BFGS: 125 16:21:57 -1731.225640 0.363259 BFGS: 126 16:21:58 -1731.286984 0.362321 BFGS: 127 16:21:59 -1731.348166 0.361385 BFGS: 128 16:22:01 -1731.409185 0.360449 BFGS: 129 16:22:02 -1731.470041 0.359515 BFGS: 130 16:22:04 -1731.530735 0.358583 BFGS: 131 16:22:05 -1731.591268 0.357651 BFGS: 132 16:22:07 -1731.651638 0.356721 BFGS: 133 16:22:08 -1731.711847 0.355792 BFGS: 134 16:22:09 -1731.771895 0.354865 BFGS: 135 16:22:10 -1731.831781 0.353939 BFGS: 136 16:22:11 -1731.891507 0.353014 BFGS: 137 16:22:13 -1731.951072 0.352090 BFGS: 138 16:22:14 -1732.010476 0.351168 BFGS: 139 16:22:15 -1732.069720 0.350247 BFGS: 140 16:22:16 -1732.128804 0.349327 BFGS: 141 16:22:17 -1732.187728 0.348409 BFGS: 142 16:22:19 -1732.246493 0.347492 BFGS: 143 16:22:20 -1732.305098 0.346576 BFGS: 144 16:22:22 -1732.363545 0.345661 BFGS: 145 16:22:23 -1732.421832 0.344748 BFGS: 146 16:22:25 -1732.479961 0.343837 BFGS: 147 16:22:27 -1732.537931 0.342926 BFGS: 148 16:22:28 -1732.595743 0.342017 BFGS: 149 16:22:29 -1732.653397 0.341109 BFGS: 150 16:22:30 -1732.710894 0.340203 BFGS: 151 16:22:32 -1732.768233 0.339298 BFGS: 152 16:22:33 -1732.825415 0.338394 BFGS: 153 16:22:34 -1732.882440 0.337491 BFGS: 154 16:22:36 -1732.939308 0.336590 BFGS: 155 16:22:37 -1732.996020 0.335691 BFGS: 156 16:22:38 -1733.052575 0.334792 BFGS: 157 16:22:39 -1733.108975 0.333895 BFGS: 158 16:22:40 -1733.165219 0.333000 BFGS: 159 16:22:42 -1733.221307 0.332105 BFGS: 160 16:22:43 -1733.277240 0.331212 BFGS: 161 16:22:45 -1733.333019 0.330321 BFGS: 162 16:22:46 -1733.388642 0.329431 BFGS: 163 16:22:47 -1733.444111 0.328542 BFGS: 164 16:22:48 -1733.499426 0.327654 BFGS: 165 16:22:49 -1733.554587 0.326768 BFGS: 166 16:22:51 -1733.609595 0.325884 BFGS: 167 16:22:52 -1733.664449 0.325000 BFGS: 168 16:22:54 -1733.719150 0.324118 BFGS: 169 16:22:55 -1733.773698 0.323238 BFGS: 170 16:22:56 -1733.828093 0.322359 BFGS: 171 16:22:58 -1733.882336 0.321481 BFGS: 172 16:22:58 -1733.936427 0.320605 BFGS: 173 16:22:59 -1733.990366 0.319730 BFGS: 174 16:23:00 -1734.044153 0.318856 BFGS: 175 16:23:01 -1734.097789 0.317984 BFGS: 176 16:23:02 -1734.151274 0.317113 BFGS: 177 16:23:04 -1734.204609 0.316244 BFGS: 178 16:23:05 -1734.257792 0.315376 BFGS: 179 16:23:06 -1734.310826 0.314509 BFGS: 180 16:23:07 -1734.363709 0.313644 BFGS: 181 16:23:09 -1734.416443 0.312780 BFGS: 182 16:23:11 -1734.469027 0.311918 BFGS: 183 16:23:12 -1734.521462 0.311057 BFGS: 184 16:23:14 -1734.573748 0.310198 BFGS: 185 16:23:16 -1734.625885 0.309340 BFGS: 186 16:23:19 -1734.677874 0.308483 BFGS: 187 16:23:21 -1734.729715 0.307628 BFGS: 188 16:23:24 -1734.781408 0.306774 BFGS: 189 16:23:25 -1734.832953 0.305922 BFGS: 190 16:23:27 -1734.884351 0.305071 BFGS: 191 16:23:29 -1734.935602 0.304221 BFGS: 192 16:23:31 -1734.986706 0.303373 BFGS: 193 16:23:34 -1735.037663 0.302527 BFGS: 194 16:23:37 -1735.088474 0.301682 BFGS: 195 16:23:38 -1735.139140 0.300838 BFGS: 196 16:23:40 -1735.189659 0.299996 BFGS: 197 16:23:42 -1735.240033 0.299155 BFGS: 198 16:23:44 -1735.290262 0.298315 BFGS: 199 16:23:45 -1735.340346 0.297477 BFGS: 200 16:23:48 -1735.390285 0.296641 BFGS: 201 16:23:50 -1735.440080 0.295806 BFGS: 202 16:23:52 -1735.489730 0.294972 BFGS: 203 16:23:53 -1735.539237 0.294140 BFGS: 204 16:23:54 -1735.588601 0.293310 BFGS: 205 16:23:55 -1735.637821 0.292481 BFGS: 206 16:23:57 -1735.686898 0.291653 BFGS: 207 16:23:59 -1735.735832 0.290827 BFGS: 208 16:24:01 -1735.784623 0.290002 BFGS: 209 16:24:04 -1735.833273 0.289179 BFGS: 210 16:24:06 -1735.881781 0.288357 BFGS: 211 16:24:08 -1735.930146 0.287536 BFGS: 212 16:24:09 -1735.978371 0.286717 BFGS: 213 16:24:10 -1736.026454 0.285900 BFGS: 214 16:24:12 -1736.074397 0.285084 BFGS: 215 16:24:14 -1736.122199 0.284270 BFGS: 216 16:24:16 -1736.169860 0.283457 BFGS: 217 16:24:19 -1736.217382 0.282645 BFGS: 218 16:24:22 -1736.264764 0.281835 BFGS: 219 16:24:23 -1736.312006 0.281026 BFGS: 220 16:24:25 -1736.359109 0.280219 BFGS: 221 16:24:29 -1736.406073 0.279414 BFGS: 222 16:24:31 -1736.452899 0.278610 BFGS: 223 16:24:32 -1736.499586 0.277807 BFGS: 224 16:24:34 -1736.546135 0.277006 BFGS: 225 16:24:36 -1736.592546 0.276206 BFGS: 226 16:24:39 -1736.638819 0.275408 BFGS: 227 16:24:41 -1736.684956 0.274612 BFGS: 228 16:24:43 -1736.730955 0.273816 BFGS: 229 16:24:45 -1736.776817 0.273023 BFGS: 230 16:24:46 -1736.822543 0.272231 BFGS: 231 16:24:47 -1736.868133 0.271440 BFGS: 232 16:24:48 -1736.913587 0.270651 BFGS: 233 16:24:49 -1736.958905 0.269863 BFGS: 234 16:24:50 -1737.004088 0.269077 BFGS: 235 16:24:51 -1737.049136 0.268292 BFGS: 236 16:24:51 -1737.094049 0.267509 BFGS: 237 16:24:52 -1737.138827 0.266727 BFGS: 238 16:24:53 -1737.183471 0.265947 BFGS: 239 16:24:54 -1737.227981 0.265169 BFGS: 240 16:24:55 -1737.272358 0.264391 BFGS: 241 16:24:56 -1737.316601 0.263616 BFGS: 242 16:24:58 -1737.360710 0.262842 BFGS: 243 16:24:58 -1737.404687 0.262069 BFGS: 244 16:25:00 -1737.448531 0.261298 BFGS: 245 16:25:01 -1737.492243 0.260528 BFGS: 246 16:25:04 -1737.535823 0.259760 BFGS: 247 16:25:05 -1737.579271 0.258993 BFGS: 248 16:25:07 -1737.622587 0.258228 BFGS: 249 16:25:08 -1737.665772 0.257465 BFGS: 250 16:25:10 -1737.708827 0.256703 BFGS: 251 16:25:13 -1737.751750 0.255942 BFGS: 252 16:25:14 -1737.794543 0.255183 BFGS: 253 16:25:15 -1737.837206 0.254426 BFGS: 254 16:25:16 -1737.879739 0.253669 BFGS: 255 16:25:18 -1737.922143 0.252915 BFGS: 256 16:25:22 -1737.964417 0.252162 BFGS: 257 16:25:23 -1738.006562 0.251411 BFGS: 258 16:25:25 -1738.048578 0.250661 BFGS: 259 16:25:27 -1738.090466 0.249912 BFGS: 260 16:25:28 -1738.132225 0.249165 BFGS: 261 16:25:29 -1738.173857 0.248420 BFGS: 262 16:25:31 -1738.215361 0.247676 BFGS: 263 16:25:33 -1738.256737 0.246933 BFGS: 264 16:25:36 -1738.297987 0.246193 BFGS: 265 16:25:39 -1738.339109 0.245453 BFGS: 266 16:25:41 -1738.380105 0.244715 BFGS: 267 16:25:43 -1738.420975 0.243979 BFGS: 268 16:25:46 -1738.461719 0.243244 BFGS: 269 16:25:49 -1738.502337 0.242511 BFGS: 270 16:25:52 -1738.542829 0.241779 BFGS: 271 16:25:56 -1738.583196 0.241049 BFGS: 272 16:25:59 -1738.623439 0.240320 BFGS: 273 16:26:03 -1738.663556 0.239593 BFGS: 274 16:26:08 -1738.703550 0.238868 BFGS: 275 16:26:10 -1738.743419 0.238143 BFGS: 276 16:26:14 -1738.783164 0.237421 BFGS: 277 16:26:19 -1738.822786 0.236700 BFGS: 278 16:26:24 -1738.862284 0.235980 BFGS: 279 16:26:26 -1738.901660 0.235262 BFGS: 280 16:26:30 -1738.940913 0.234546 BFGS: 281 16:26:32 -1738.980043 0.233831 BFGS: 282 16:26:35 -1739.019051 0.233117 BFGS: 283 16:26:38 -1739.057937 0.232405 BFGS: 284 16:26:42 -1739.096702 0.231695 BFGS: 285 16:26:45 -1739.135345 0.230986 BFGS: 286 16:26:48 -1739.173867 0.230278 BFGS: 287 16:26:51 -1739.212269 0.229573 BFGS: 288 16:26:56 -1739.250549 0.228868 BFGS: 289 16:26:59 -1739.288710 0.228165 BFGS: 290 16:27:01 -1739.326750 0.227464 BFGS: 291 16:27:03 -1739.364671 0.226764 BFGS: 292 16:27:07 -1739.402472 0.226066 BFGS: 293 16:27:10 -1739.440155 0.225369 BFGS: 294 16:27:13 -1739.477718 0.224674 BFGS: 295 16:27:16 -1739.515162 0.223980 BFGS: 296 16:27:18 -1739.552489 0.223288 BFGS: 297 16:27:20 -1739.589697 0.222597 BFGS: 298 16:27:22 -1739.626787 0.221908 BFGS: 299 16:27:23 -1739.663760 0.221221 BFGS: 300 16:27:25 -1739.700616 0.220534 BFGS: 301 16:27:28 -1739.737354 0.219850 BFGS: 302 16:27:29 -1739.773976 0.219167 BFGS: 303 16:27:31 -1739.810481 0.218485 BFGS: 304 16:27:35 -1739.846870 0.217805 BFGS: 305 16:27:36 -1739.883144 0.217127 BFGS: 306 16:27:37 -1739.919301 0.216450 BFGS: 307 16:27:38 -1739.955343 0.215774 BFGS: 308 16:27:39 -1739.991270 0.215100 BFGS: 309 16:27:40 -1740.027083 0.214428 BFGS: 310 16:27:42 -1740.062780 0.213757 BFGS: 311 16:27:44 -1740.098364 0.213087 BFGS: 312 16:27:47 -1740.133833 0.212419 BFGS: 313 16:27:49 -1740.169189 0.211753 BFGS: 314 16:27:51 -1740.204431 0.211088 BFGS: 315 16:27:52 -1740.239560 0.210425 BFGS: 316 16:27:54 -1740.274576 0.209763 BFGS: 317 16:27:56 -1740.309479 0.209102 BFGS: 318 16:27:58 -1740.344270 0.208444 BFGS: 319 16:28:00 -1740.378949 0.207786 BFGS: 320 16:28:02 -1740.413516 0.207130 BFGS: 321 16:28:06 -1740.447971 0.206476 BFGS: 322 16:28:10 -1740.482315 0.205823 BFGS: 323 16:28:12 -1740.516548 0.205172 BFGS: 324 16:28:13 -1740.550670 0.204522 BFGS: 325 16:28:14 -1740.584681 0.203874 BFGS: 326 16:28:17 -1740.618583 0.203227 BFGS: 327 16:28:21 -1740.652374 0.202582 BFGS: 328 16:28:26 -1740.686056 0.201938 BFGS: 329 16:28:29 -1740.719628 0.201296 BFGS: 330 16:28:32 -1740.753091 0.200655 BFGS: 331 16:28:35 -1740.786445 0.200016 BFGS: 332 16:28:37 -1740.819690 0.199378 BFGS: 333 16:28:39 -1740.852827 0.198742 BFGS: 334 16:28:42 -1740.885856 0.198107 BFGS: 335 16:28:45 -1740.918776 0.197474 BFGS: 336 16:28:46 -1740.951590 0.196842 BFGS: 337 16:28:48 -1740.984296 0.196212 BFGS: 338 16:28:50 -1741.016895 0.195583 BFGS: 339 16:28:51 -1741.049387 0.194956 BFGS: 340 16:28:56 -1741.081772 0.194330 BFGS: 341 16:28:57 -1741.114052 0.193705 BFGS: 342 16:28:59 -1741.146225 0.193083 BFGS: 343 16:29:04 -1741.178292 0.192461 BFGS: 344 16:29:05 -1741.210254 0.191842 BFGS: 345 16:29:10 -1741.242111 0.191223 BFGS: 346 16:29:13 -1741.273863 0.190606 BFGS: 347 16:29:16 -1741.305510 0.189991 BFGS: 348 16:29:20 -1741.337053 0.189377 BFGS: 349 16:29:24 -1741.368491 0.188765 BFGS: 350 16:29:29 -1741.399826 0.188154 BFGS: 351 16:29:32 -1741.431057 0.187544 BFGS: 352 16:29:36 -1741.462184 0.186936 BFGS: 353 16:29:37 -1741.493209 0.186330 BFGS: 354 16:29:39 -1741.524130 0.185725 BFGS: 355 16:29:40 -1741.554949 0.185122 BFGS: 356 16:29:42 -1741.585666 0.184520 BFGS: 357 16:29:43 -1741.616281 0.183919 BFGS: 358 16:29:46 -1741.646793 0.183320 BFGS: 359 16:29:48 -1741.677204 0.182722 BFGS: 360 16:29:50 -1741.707514 0.182126 BFGS: 361 16:29:52 -1741.737723 0.181532 BFGS: 362 16:29:54 -1741.767831 0.180938 BFGS: 363 16:29:56 -1741.797839 0.180347 BFGS: 364 16:29:59 -1741.827746 0.179756 BFGS: 365 16:30:03 -1741.857553 0.179168 BFGS: 366 16:30:05 -1741.887260 0.178580 BFGS: 367 16:30:07 -1741.916868 0.177994 BFGS: 368 16:30:09 -1741.946377 0.177410 BFGS: 369 16:30:11 -1741.975787 0.176827 BFGS: 370 16:30:13 -1742.005098 0.176246 BFGS: 371 16:30:16 -1742.034310 0.175666 BFGS: 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-1746.820916 0.072274 BFGS: 616 16:37:36 -1746.832734 0.071989 BFGS: 617 16:37:37 -1746.844505 0.071706 BFGS: 618 16:37:40 -1746.856230 0.071425 BFGS: 619 16:37:44 -1746.867909 0.071145 BFGS: 620 16:37:45 -1746.879542 0.070868 BFGS: 621 16:37:50 -1746.891129 0.070592 BFGS: 622 16:37:52 -1746.902671 0.070317 BFGS: 623 16:37:55 -1746.914168 0.070044 BFGS: 624 16:37:56 -1746.925619 0.069773 BFGS: 625 16:37:58 -1746.937025 0.069502 BFGS: 626 16:38:00 -1746.948386 0.069233 BFGS: 627 16:38:01 -1746.959702 0.068966 BFGS: 628 16:38:02 -1746.970974 0.068699 BFGS: 629 16:38:04 -1746.982201 0.068434 BFGS: 630 16:38:05 -1746.993384 0.068169 BFGS: 631 16:38:06 -1747.004523 0.067906 BFGS: 632 16:38:08 -1747.015618 0.067644 BFGS: 633 16:38:11 -1747.026669 0.067383 BFGS: 634 16:38:13 -1747.037676 0.067123 BFGS: 635 16:38:15 -1747.048640 0.066864 BFGS: 636 16:38:16 -1747.059560 0.066606 BFGS: 637 16:38:18 -1747.070438 0.066349 BFGS: 638 16:38:19 -1747.081272 0.066093 BFGS: 639 16:38:20 -1747.092063 0.065838 BFGS: 640 16:38:21 -1747.102812 0.065584 BFGS: 641 16:38:23 -1747.113518 0.065331 BFGS: 642 16:38:24 -1747.124181 0.065079 BFGS: 643 16:38:28 -1747.134803 0.064828 BFGS: 644 16:38:29 -1747.145384 0.064596 BFGS: 645 16:38:31 -1747.155941 0.064446 BFGS: 646 16:38:35 -1747.166517 0.064456 BFGS: 647 16:38:37 -1747.177190 0.064734 BFGS: 648 16:38:40 -1747.188073 0.065406 BFGS: 649 16:38:42 -1747.199328 0.066629 BFGS: 650 16:38:45 -1747.211185 0.068619 BFGS: 651 16:38:48 -1747.223996 0.071693 BFGS: 652 16:38:50 -1747.238340 0.076364 BFGS: 653 16:38:53 -1747.255272 0.083536 BFGS: 654 16:38:56 -1747.277036 0.095032 BFGS: 655 16:38:58 -1747.309557 0.115207 BFGS: 656 16:39:00 -1747.375011 0.194154 BFGS: 657 16:39:01 -1747.627994 0.477940 BFGS: 658 16:39:02 -1748.658882 0.458897 BFGS: 659 16:39:04 -1748.557289 0.723403 BFGS: 660 16:39:05 -1748.757745 0.280271 BFGS: 661 16:39:06 -1748.776814 0.265209 BFGS: 662 16:39:07 -1748.787083 0.278271 BFGS: 663 16:39:10 -1748.825534 0.284680 BFGS: 664 16:39:12 -1748.854909 0.283455 BFGS: 665 16:39:14 -1748.883866 0.275907 BFGS: 666 16:39:16 -1748.912204 0.265792 BFGS: 667 16:39:19 -1748.939103 0.255291 BFGS: 668 16:39:20 -1748.964209 0.244031 BFGS: 669 16:39:23 -1748.987774 0.233329 BFGS: 670 16:39:26 -1749.010296 0.222536 BFGS: 671 16:39:27 -1749.032320 0.212401 BFGS: 672 16:39:30 -1749.054254 0.202364 BFGS: 673 16:39:33 -1749.076382 0.199791 BFGS: 674 16:39:34 -1749.098855 0.212558 BFGS: 675 16:39:35 -1749.121747 0.223298 BFGS: 676 16:39:37 -1749.145067 0.231700 BFGS: 677 16:39:40 -1749.168792 0.238309 BFGS: 678 16:39:42 -1749.192867 0.242940 BFGS: 679 16:39:45 -1749.217226 0.246003 BFGS: 680 16:39:47 -1749.241786 0.247358 BFGS: 681 16:39:49 -1749.266456 0.247323 BFGS: 682 16:39:52 -1749.291135 0.245779 BFGS: 683 16:39:54 -1749.315718 0.242988 BFGS: 684 16:39:56 -1749.340094 0.238838 BFGS: 685 16:39:58 -1749.364147 0.233557 BFGS: 686 16:39:59 -1749.387756 0.227034 BFGS: 687 16:40:00 -1749.410801 0.219476 BFGS: 688 16:40:02 -1749.433153 0.210763 BFGS: 689 16:40:03 -1749.454690 0.201096 BFGS: 690 16:40:04 -1749.475281 0.190334 BFGS: 691 16:40:06 -1749.494799 0.178677 BFGS: 692 16:40:07 -1749.513114 0.165952 BFGS: 693 16:40:10 -1749.530096 0.152369 BFGS: 694 16:40:13 -1749.545611 0.137697 BFGS: 695 16:40:14 -1749.559526 0.122167 BFGS: 696 16:40:16 -1749.571699 0.105438 BFGS: 697 16:40:18 -1749.581982 0.087778 BFGS: 698 16:40:20 -1749.590208 0.068587 BFGS: 699 16:40:21 -1749.596188 0.048162 BFGS: 700 16:40:23 -1749.599676 0.023866 BFGS: 701 16:40:27 -1749.600446 0.006505 BFGS: 702 16:40:29 -1749.600516 0.003898 BFGS: 703 16:40:31 -1749.600600 0.000995 BFGS: 704 16:40:33 -1749.600601 0.000481 BFGS: 705 16:40:35 -1749.600601 0.000079 BFGS: 706 16:40:38 -1749.600601 0.000003 BFGS: 707 16:40:40 -1749.600601 0.000001 BFGS: 708 16:40:41 -1749.600601 0.000000 BFGS: 709 16:40:42 -1749.600601 0.000000 Minimization converged after 709 steps. Maximum force component: 1.4263031737201573e-09 eV/Angstrom Maximum stress component: 5.42342421700009e-12 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[0.00000000e+00 4.17965880e-02 7.91814264e-01] [0.00000000e+00 9.58203412e-01 7.91814264e-01] [0.00000000e+00 4.17965880e-02 2.08185736e-01] [5.85395418e-36 9.58203412e-01 2.08185736e-01] [7.91814264e-01 1.00000000e+00 4.17965880e-02] [7.91814264e-01 1.00000000e+00 9.58203412e-01] [2.08185736e-01 1.00000000e+00 4.17965880e-02] [2.08185736e-01 1.00000000e+00 9.58203412e-01] [4.17965880e-02 7.91814264e-01 0.00000000e+00] [9.58203412e-01 7.91814264e-01 0.00000000e+00] [4.17965880e-02 2.08185736e-01 0.00000000e+00] [9.58203412e-01 2.08185736e-01 6.28161693e-36] [0.00000000e+00 5.41796588e-01 2.91814264e-01] [0.00000000e+00 4.58203412e-01 2.91814264e-01] [1.33674205e-35 5.41796588e-01 7.08185736e-01] [0.00000000e+00 4.58203412e-01 7.08185736e-01] [7.91814264e-01 5.00000000e-01 5.41796588e-01] [7.91814264e-01 5.00000000e-01 4.58203412e-01] [2.08185736e-01 5.00000000e-01 5.41796588e-01] [2.08185736e-01 5.00000000e-01 4.58203412e-01] [4.17965880e-02 2.91814264e-01 5.00000000e-01] [9.58203412e-01 2.91814264e-01 5.00000000e-01] [4.17965880e-02 7.08185736e-01 5.00000000e-01] [9.58203412e-01 7.08185736e-01 5.00000000e-01] [5.00000000e-01 4.17965880e-02 2.91814264e-01] [5.00000000e-01 9.58203412e-01 2.91814264e-01] [5.00000000e-01 4.17965880e-02 7.08185736e-01] [5.00000000e-01 9.58203412e-01 7.08185736e-01] [2.91814264e-01 1.00000000e+00 5.41796588e-01] [2.91814264e-01 1.00000000e+00 4.58203412e-01] [7.08185736e-01 1.00000000e+00 5.41796588e-01] [7.08185736e-01 1.00000000e+00 4.58203412e-01] [5.41796588e-01 7.91814264e-01 5.00000000e-01] [4.58203412e-01 7.91814264e-01 5.00000000e-01] [5.41796588e-01 2.08185736e-01 5.00000000e-01] [4.58203412e-01 2.08185736e-01 5.00000000e-01] [5.00000000e-01 5.41796588e-01 7.91814264e-01] [5.00000000e-01 4.58203412e-01 7.91814264e-01] [5.00000000e-01 5.41796588e-01 2.08185736e-01] [5.00000000e-01 4.58203412e-01 2.08185736e-01] [2.91814264e-01 5.00000000e-01 4.17965880e-02] [2.91814264e-01 5.00000000e-01 9.58203412e-01] [7.08185736e-01 5.00000000e-01 4.17965880e-02] [7.08185736e-01 5.00000000e-01 9.58203412e-01] [5.41796588e-01 2.91814264e-01 0.00000000e+00] [4.58203412e-01 2.91814264e-01 0.00000000e+00] [5.41796588e-01 7.08185736e-01 0.00000000e+00] [4.58203412e-01 7.08185736e-01 5.31784155e-36] [5.85231224e-01 8.18658346e-01 5.70278718e-01] [4.14768776e-01 1.81341654e-01 5.70278718e-01] [4.14768776e-01 8.18658346e-01 4.29721282e-01] [5.85231224e-01 1.81341654e-01 4.29721282e-01] [5.70278718e-01 5.85231224e-01 8.18658346e-01] [5.70278718e-01 4.14768776e-01 1.81341654e-01] [4.29721282e-01 4.14768776e-01 8.18658346e-01] [4.29721282e-01 5.85231224e-01 1.81341654e-01] [8.18658346e-01 5.70278718e-01 5.85231224e-01] [1.81341654e-01 5.70278718e-01 4.14768776e-01] [8.18658346e-01 4.29721282e-01 4.14768776e-01] [1.81341654e-01 4.29721282e-01 5.85231224e-01] [5.85231224e-01 3.18658346e-01 7.02787178e-02] [4.14768776e-01 6.81341654e-01 7.02787178e-02] [4.14768776e-01 3.18658346e-01 9.29721282e-01] [5.85231224e-01 6.81341654e-01 9.29721282e-01] [5.70278718e-01 8.52312243e-02 3.18658346e-01] [5.70278718e-01 9.14768776e-01 6.81341654e-01] [4.29721282e-01 9.14768776e-01 3.18658346e-01] [4.29721282e-01 8.52312243e-02 6.81341654e-01] [8.18658346e-01 7.02787178e-02 8.52312243e-02] [1.81341654e-01 7.02787178e-02 9.14768776e-01] [8.18658346e-01 9.29721282e-01 9.14768776e-01] [1.81341654e-01 9.29721282e-01 8.52312243e-02] [8.52312243e-02 8.18658346e-01 7.02787178e-02] [9.14768776e-01 1.81341654e-01 7.02787178e-02] [9.14768776e-01 8.18658346e-01 9.29721282e-01] [8.52312243e-02 1.81341654e-01 9.29721282e-01] [7.02787178e-02 5.85231224e-01 3.18658346e-01] [7.02787178e-02 4.14768776e-01 6.81341654e-01] [9.29721282e-01 4.14768776e-01 3.18658346e-01] [9.29721282e-01 5.85231224e-01 6.81341654e-01] [3.18658346e-01 5.70278718e-01 8.52312243e-02] [6.81341654e-01 5.70278718e-01 9.14768776e-01] [3.18658346e-01 4.29721282e-01 9.14768776e-01] [6.81341654e-01 4.29721282e-01 8.52312243e-02] [8.52312243e-02 3.18658346e-01 5.70278718e-01] [9.14768776e-01 6.81341654e-01 5.70278718e-01] [9.14768776e-01 3.18658346e-01 4.29721282e-01] [8.52312243e-02 6.81341654e-01 4.29721282e-01] [7.02787178e-02 8.52312243e-02 8.18658346e-01] [7.02787178e-02 9.14768776e-01 1.81341654e-01] [9.29721282e-01 9.14768776e-01 8.18658346e-01] [9.29721282e-01 8.52312243e-02 1.81341654e-01] [3.18658346e-01 7.02787178e-02 5.85231224e-01] [6.81341654e-01 7.02787178e-02 4.14768776e-01] [3.18658346e-01 9.29721282e-01 4.14768776e-01] [6.81341654e-01 9.29721282e-01 5.85231224e-01] [4.14768776e-01 1.81341654e-01 4.29721282e-01] 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[8.44490058e-01 1.37907018e-01 4.34346363e-02] [8.44490058e-01 8.62092982e-01 9.56565364e-01] [1.55509942e-01 1.37907018e-01 9.56565364e-01] [5.43434636e-01 1.55509942e-01 3.62092982e-01] [5.43434636e-01 8.44490058e-01 6.37907018e-01] [4.56565364e-01 8.44490058e-01 3.62092982e-01] [4.56565364e-01 1.55509942e-01 6.37907018e-01] [8.62092982e-01 5.43434636e-01 6.55509942e-01] [1.37907018e-01 5.43434636e-01 3.44490058e-01] [8.62092982e-01 4.56565364e-01 3.44490058e-01] [1.37907018e-01 4.56565364e-01 6.55509942e-01] [3.44490058e-01 6.37907018e-01 9.56565364e-01] [6.55509942e-01 3.62092982e-01 9.56565364e-01] [6.55509942e-01 6.37907018e-01 4.34346363e-02] [3.44490058e-01 3.62092982e-01 4.34346363e-02] [9.56565364e-01 3.44490058e-01 6.37907018e-01] [9.56565364e-01 6.55509942e-01 3.62092982e-01] [4.34346363e-02 6.55509942e-01 6.37907018e-01] [4.34346363e-02 3.44490058e-01 3.62092982e-01] [6.37907018e-01 9.56565364e-01 3.44490058e-01] [3.62092982e-01 9.56565364e-01 6.55509942e-01] [6.37907018e-01 4.34346363e-02 6.55509942e-01] [3.62092982e-01 4.34346363e-02 3.44490058e-01] [3.44490058e-01 1.37907018e-01 4.56565364e-01] [6.55509942e-01 8.62092982e-01 4.56565364e-01] [6.55509942e-01 1.37907018e-01 5.43434636e-01] [3.44490058e-01 8.62092982e-01 5.43434636e-01] [9.56565364e-01 8.44490058e-01 1.37907018e-01] [9.56565364e-01 1.55509942e-01 8.62092982e-01] [4.34346363e-02 1.55509942e-01 1.37907018e-01] [4.34346363e-02 8.44490058e-01 8.62092982e-01] [6.37907018e-01 4.56565364e-01 8.44490058e-01] [3.62092982e-01 4.56565364e-01 1.55509942e-01] [6.37907018e-01 5.43434636e-01 1.55509942e-01] [3.62092982e-01 5.43434636e-01 8.44490058e-01] [8.44490058e-01 6.37907018e-01 4.56565364e-01] [1.55509942e-01 3.62092982e-01 4.56565364e-01] [1.55509942e-01 6.37907018e-01 5.43434636e-01] [8.44490058e-01 3.62092982e-01 5.43434636e-01] [4.56565364e-01 3.44490058e-01 1.37907018e-01] [4.56565364e-01 6.55509942e-01 8.62092982e-01] [5.43434636e-01 6.55509942e-01 1.37907018e-01] [5.43434636e-01 3.44490058e-01 8.62092982e-01] [1.37907018e-01 9.56565364e-01 8.44490058e-01] [8.62092982e-01 9.56565364e-01 1.55509942e-01] [1.37907018e-01 4.34346363e-02 1.55509942e-01] [8.62092982e-01 4.34346363e-02 8.44490058e-01] [8.44490058e-01 1.37907018e-01 9.56565364e-01] [1.55509942e-01 8.62092982e-01 9.56565364e-01] [1.55509942e-01 1.37907018e-01 4.34346363e-02] [8.44490058e-01 8.62092982e-01 4.34346363e-02] [4.56565364e-01 8.44490058e-01 6.37907018e-01] [4.56565364e-01 1.55509942e-01 3.62092982e-01] [5.43434636e-01 1.55509942e-01 6.37907018e-01] [5.43434636e-01 8.44490058e-01 3.62092982e-01] [1.37907018e-01 4.56565364e-01 3.44490058e-01] [8.62092982e-01 4.56565364e-01 6.55509942e-01] [1.37907018e-01 5.43434636e-01 6.55509942e-01] [8.62092982e-01 5.43434636e-01 3.44490058e-01]] cellpar = Cell([[17.05455752767905, -3.1778611522205655e-37, 0.0], [-1.7319887693536423e-37, 17.05455752767905, 0.0], [0.0, 0.0, 17.05455752767905]]) forces = [[ 3.73950967e-48 -3.68222265e-10 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1.32382568e-09] [-5.80997563e-10 1.42630317e-09 -1.32382568e-09] [ 5.80997563e-10 -1.42630317e-09 -1.32382568e-09] [ 1.32382568e-09 5.80997563e-10 1.42630317e-09] [ 1.32382568e-09 -5.80997563e-10 -1.42630317e-09] [-1.32382568e-09 -5.80997563e-10 1.42630317e-09] [-1.32382568e-09 5.80997563e-10 -1.42630317e-09] [ 1.42630317e-09 1.32382568e-09 5.80997563e-10] [-1.42630317e-09 1.32382568e-09 -5.80997563e-10] [ 1.42630317e-09 -1.32382568e-09 -5.80997563e-10] [-1.42630317e-09 -1.32382568e-09 5.80997563e-10] [ 5.80997563e-10 1.42630317e-09 1.32382568e-09] [-5.80997563e-10 -1.42630317e-09 1.32382568e-09] [-5.80997563e-10 1.42630317e-09 -1.32382568e-09] [ 5.80997563e-10 -1.42630317e-09 -1.32382568e-09] [ 1.32382568e-09 5.80997563e-10 1.42630317e-09] [ 1.32382568e-09 -5.80997563e-10 -1.42630317e-09] [-1.32382568e-09 -5.80997563e-10 1.42630317e-09] [-1.32382568e-09 5.80997563e-10 -1.42630317e-09] [ 1.42630317e-09 1.32382568e-09 5.80997563e-10] [-1.42630317e-09 1.32382568e-09 -5.80997563e-10] [ 1.42630317e-09 -1.32382568e-09 -5.80997563e-10] [-1.42630317e-09 -1.32382568e-09 5.80997563e-10] [ 5.80997563e-10 1.42630317e-09 1.32382568e-09] [-5.80997563e-10 -1.42630317e-09 1.32382568e-09] [-5.80997563e-10 1.42630317e-09 -1.32382568e-09] [ 5.80997563e-10 -1.42630317e-09 -1.32382568e-09] [ 1.32382568e-09 5.80997563e-10 1.42630317e-09] [ 1.32382568e-09 -5.80997563e-10 -1.42630317e-09] [-1.32382568e-09 -5.80997563e-10 1.42630317e-09] [-1.32382568e-09 5.80997563e-10 -1.42630317e-09] [ 1.42630317e-09 1.32382568e-09 5.80997563e-10] [-1.42630317e-09 1.32382568e-09 -5.80997563e-10] [ 1.42630317e-09 -1.32382568e-09 -5.80997563e-10] [-1.42630317e-09 -1.32382568e-09 5.80997563e-10] [-5.80997563e-10 -1.42630317e-09 -1.32382568e-09] [ 5.80997563e-10 1.42630317e-09 -1.32382568e-09] [ 5.80997563e-10 -1.42630317e-09 1.32382568e-09] [-5.80997563e-10 1.42630317e-09 1.32382568e-09] [-1.32382568e-09 -5.80997563e-10 -1.42630317e-09] [-1.32382568e-09 5.80997563e-10 1.42630317e-09] [ 1.32382568e-09 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1.32382568e-09] [-5.80997563e-10 1.42630317e-09 1.32382568e-09] [-1.32382568e-09 -5.80997563e-10 -1.42630317e-09] [-1.32382568e-09 5.80997563e-10 1.42630317e-09] [ 1.32382568e-09 5.80997563e-10 -1.42630317e-09] [ 1.32382568e-09 -5.80997563e-10 1.42630317e-09] [-1.42630317e-09 -1.32382568e-09 -5.80997563e-10] [ 1.42630317e-09 -1.32382568e-09 5.80997563e-10] [-1.42630317e-09 1.32382568e-09 5.80997563e-10] [ 1.42630317e-09 1.32382568e-09 -5.80997563e-10] [-5.80997563e-10 -1.42630317e-09 -1.32382568e-09] [ 5.80997563e-10 1.42630317e-09 -1.32382568e-09] [ 5.80997563e-10 -1.42630317e-09 1.32382568e-09] [-5.80997563e-10 1.42630317e-09 1.32382568e-09] [-1.32382568e-09 -5.80997563e-10 -1.42630317e-09] [-1.32382568e-09 5.80997563e-10 1.42630317e-09] [ 1.32382568e-09 5.80997563e-10 -1.42630317e-09] [ 1.32382568e-09 -5.80997563e-10 1.42630317e-09] [-1.42630317e-09 -1.32382568e-09 -5.80997563e-10] [ 1.42630317e-09 -1.32382568e-09 5.80997563e-10] [-1.42630317e-09 1.32382568e-09 5.80997563e-10] [ 1.42630317e-09 1.32382568e-09 -5.80997563e-10] [ 5.09502527e-10 -1.80226817e-10 -9.84914671e-10] [-5.09502527e-10 1.80226817e-10 -9.84914671e-10] [-5.09502527e-10 -1.80226817e-10 9.84914671e-10] [ 5.09502527e-10 1.80226817e-10 9.84914671e-10] [-9.84914671e-10 5.09502527e-10 -1.80226817e-10] [-9.84914671e-10 -5.09502527e-10 1.80226817e-10] [ 9.84914671e-10 -5.09502527e-10 -1.80226817e-10] [ 9.84914671e-10 5.09502527e-10 1.80226817e-10] [-1.80226817e-10 -9.84914671e-10 5.09502527e-10] [ 1.80226817e-10 -9.84914671e-10 -5.09502527e-10] [-1.80226817e-10 9.84914671e-10 -5.09502527e-10] [ 1.80226817e-10 9.84914671e-10 5.09502527e-10] [ 5.09502527e-10 -1.80226817e-10 -9.84914671e-10] [-5.09502527e-10 1.80226817e-10 -9.84914671e-10] [-5.09502527e-10 -1.80226817e-10 9.84914671e-10] [ 5.09502527e-10 1.80226817e-10 9.84914671e-10] [-9.84914671e-10 5.09502527e-10 -1.80226817e-10] [-9.84914671e-10 -5.09502527e-10 1.80226817e-10] [ 9.84914671e-10 -5.09502527e-10 -1.80226817e-10] [ 9.84914671e-10 5.09502527e-10 1.80226817e-10] [-1.80226817e-10 -9.84914671e-10 5.09502527e-10] [ 1.80226817e-10 -9.84914671e-10 -5.09502527e-10] [-1.80226817e-10 9.84914671e-10 -5.09502527e-10] [ 1.80226817e-10 9.84914671e-10 5.09502527e-10] [ 5.09502527e-10 -1.80226817e-10 -9.84914671e-10] [-5.09502527e-10 1.80226817e-10 -9.84914671e-10] [-5.09502527e-10 -1.80226817e-10 9.84914671e-10] [ 5.09502527e-10 1.80226817e-10 9.84914671e-10] [-9.84914671e-10 5.09502527e-10 -1.80226817e-10] [-9.84914671e-10 -5.09502527e-10 1.80226817e-10] [ 9.84914671e-10 -5.09502527e-10 -1.80226817e-10] [ 9.84914671e-10 5.09502527e-10 1.80226817e-10] [-1.80226817e-10 -9.84914671e-10 5.09502527e-10] [ 1.80226817e-10 -9.84914671e-10 -5.09502527e-10] [-1.80226817e-10 9.84914671e-10 -5.09502527e-10] [ 1.80226817e-10 9.84914671e-10 5.09502527e-10] [ 5.09502527e-10 -1.80226817e-10 -9.84914671e-10] [-5.09502527e-10 1.80226817e-10 -9.84914671e-10] [-5.09502527e-10 -1.80226817e-10 9.84914671e-10] [ 5.09502527e-10 1.80226817e-10 9.84914671e-10] [-9.84914671e-10 5.09502527e-10 -1.80226817e-10] [-9.84914671e-10 -5.09502527e-10 1.80226817e-10] [ 9.84914671e-10 -5.09502527e-10 -1.80226817e-10] [ 9.84914671e-10 5.09502527e-10 1.80226817e-10] [-1.80226817e-10 -9.84914671e-10 5.09502527e-10] [ 1.80226817e-10 -9.84914671e-10 -5.09502527e-10] [-1.80226817e-10 9.84914671e-10 -5.09502527e-10] [ 1.80226817e-10 9.84914671e-10 5.09502527e-10] [-5.09502527e-10 1.80226817e-10 9.84914671e-10] [ 5.09502527e-10 -1.80226817e-10 9.84914671e-10] [ 5.09502527e-10 1.80226817e-10 -9.84914671e-10] [-5.09502527e-10 -1.80226817e-10 -9.84914671e-10] [ 9.84914671e-10 -5.09502527e-10 1.80226817e-10] [ 9.84914671e-10 5.09502527e-10 -1.80226817e-10] [-9.84914671e-10 5.09502527e-10 1.80226817e-10] [-9.84914671e-10 -5.09502527e-10 -1.80226817e-10] [ 1.80226817e-10 9.84914671e-10 -5.09502527e-10] [-1.80226817e-10 9.84914671e-10 5.09502527e-10] [ 1.80226817e-10 -9.84914671e-10 5.09502527e-10] [-1.80226817e-10 -9.84914671e-10 -5.09502527e-10] [-5.09502527e-10 1.80226817e-10 9.84914671e-10] [ 5.09502527e-10 -1.80226817e-10 9.84914671e-10] [ 5.09502527e-10 1.80226817e-10 -9.84914671e-10] [-5.09502527e-10 -1.80226817e-10 -9.84914671e-10] [ 9.84914671e-10 -5.09502527e-10 1.80226817e-10] [ 9.84914671e-10 5.09502527e-10 -1.80226817e-10] [-9.84914671e-10 5.09502527e-10 1.80226817e-10] [-9.84914671e-10 -5.09502527e-10 -1.80226817e-10] [ 1.80226817e-10 9.84914671e-10 -5.09502527e-10] [-1.80226817e-10 9.84914671e-10 5.09502527e-10] [ 1.80226817e-10 -9.84914671e-10 5.09502527e-10] [-1.80226817e-10 -9.84914671e-10 -5.09502527e-10] [-5.09502527e-10 1.80226817e-10 9.84914671e-10] [ 5.09502527e-10 -1.80226817e-10 9.84914671e-10] [ 5.09502527e-10 1.80226817e-10 -9.84914671e-10] [-5.09502527e-10 -1.80226817e-10 -9.84914671e-10] [ 9.84914671e-10 -5.09502527e-10 1.80226817e-10] [ 9.84914671e-10 5.09502527e-10 -1.80226817e-10] [-9.84914671e-10 5.09502527e-10 1.80226817e-10] [-9.84914671e-10 -5.09502527e-10 -1.80226817e-10] [ 1.80226817e-10 9.84914671e-10 -5.09502527e-10] [-1.80226817e-10 9.84914671e-10 5.09502527e-10] [ 1.80226817e-10 -9.84914671e-10 5.09502527e-10] [-1.80226817e-10 -9.84914671e-10 -5.09502527e-10] [-5.09502527e-10 1.80226817e-10 9.84914671e-10] [ 5.09502527e-10 -1.80226817e-10 9.84914671e-10] [ 5.09502527e-10 1.80226817e-10 -9.84914671e-10] [-5.09502527e-10 -1.80226817e-10 -9.84914671e-10] [ 9.84914671e-10 -5.09502527e-10 1.80226817e-10] [ 9.84914671e-10 5.09502527e-10 -1.80226817e-10] [-9.84914671e-10 5.09502527e-10 1.80226817e-10] [-9.84914671e-10 -5.09502527e-10 -1.80226817e-10] [ 1.80226817e-10 9.84914671e-10 -5.09502527e-10] [-1.80226817e-10 9.84914671e-10 5.09502527e-10] [ 1.80226817e-10 -9.84914671e-10 5.09502527e-10] [-1.80226817e-10 -9.84914671e-10 -5.09502527e-10]] stress = [ 5.42342422e-12 5.42342422e-12 5.42342422e-12 0.00000000e+00 0.00000000e+00 -2.26015527e-34] energy per atom = -7.290002505246608 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0