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_001 ==== 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 10:44:53 -1720.893752 0.835611 BFGS: 1 10:44:54 -1721.559376 0.778515 BFGS: 2 10:44:55 -1722.108287 0.716433 BFGS: 3 10:44:57 -1722.782796 0.598312 BFGS: 4 10:45:03 -1722.995564 0.546127 BFGS: 5 10:45:07 -1723.102345 0.525440 BFGS: 6 10:45:11 -1723.132828 0.514731 BFGS: 7 10:45:18 -1723.165329 0.507216 BFGS: 8 10:45:23 -1723.219567 0.500883 BFGS: 9 10:45:29 -1723.274272 0.496844 BFGS: 10 10:45:34 -1723.332112 0.493976 BFGS: 11 10:45:38 -1723.392607 0.491608 BFGS: 12 10:45:46 -1723.455169 0.489522 BFGS: 13 10:45:51 -1723.519346 0.487594 BFGS: 14 10:45:54 -1723.584823 0.485768 BFGS: 15 10:45:57 -1723.651370 0.484016 BFGS: 16 10:45:59 -1723.718815 0.482319 BFGS: 17 10:46:07 -1723.787024 0.480668 BFGS: 18 10:46:17 -1723.855891 0.479056 BFGS: 19 10:46:22 -1723.925330 0.477478 BFGS: 20 10:46:30 -1723.995267 0.475929 BFGS: 21 10:46:39 -1724.065641 0.474408 BFGS: 22 10:46:49 -1724.136400 0.472912 BFGS: 23 10:46:57 -1724.207499 0.471439 BFGS: 24 10:47:03 -1724.278896 0.469988 BFGS: 25 10:47:10 -1724.350558 0.468556 BFGS: 26 10:47:15 -1724.422453 0.467143 BFGS: 27 10:47:23 -1724.494552 0.465747 BFGS: 28 10:47:31 -1724.566829 0.464368 BFGS: 29 10:47:40 -1724.639261 0.463005 BFGS: 30 10:47:46 -1724.711826 0.461656 BFGS: 31 10:47:50 -1724.784505 0.460320 BFGS: 32 10:47:55 -1724.857280 0.458998 BFGS: 33 10:48:01 -1724.930132 0.457689 BFGS: 34 10:48:07 -1725.003047 0.456391 BFGS: 35 10:48:13 -1725.076009 0.455104 BFGS: 36 10:48:21 -1725.149004 0.453828 BFGS: 37 10:48:30 -1725.222020 0.452563 BFGS: 38 10:48:45 -1725.295044 0.451307 BFGS: 39 10:48:53 -1725.368065 0.450060 BFGS: 40 10:48:59 -1725.441071 0.448822 BFGS: 41 10:49:04 -1725.514057 0.447592 BFGS: 42 10:49:07 -1725.587052 0.446479 BFGS: 43 10:49:15 -1725.659993 0.445387 BFGS: 44 10:49:27 -1725.732884 0.444299 BFGS: 45 10:49:32 -1725.805728 0.443212 BFGS: 46 10:49:37 -1725.878526 0.442127 BFGS: 47 10:49:42 -1725.951277 0.441044 BFGS: 48 10:49:45 -1726.023975 0.439963 BFGS: 49 10:49:49 -1726.096615 0.438886 BFGS: 50 10:49:55 -1726.169192 0.437811 BFGS: 51 10:49:59 -1726.241699 0.436739 BFGS: 52 10:50:08 -1726.314131 0.435670 BFGS: 53 10:50:16 -1726.386483 0.434604 BFGS: 54 10:50:20 -1726.458749 0.433541 BFGS: 55 10:50:28 -1726.530924 0.432481 BFGS: 56 10:50:43 -1726.603003 0.431424 BFGS: 57 10:50:55 -1726.674981 0.430371 BFGS: 58 10:51:02 -1726.746854 0.429320 BFGS: 59 10:51:08 -1726.818619 0.428272 BFGS: 60 10:51:17 -1726.890270 0.427226 BFGS: 61 10:51:23 -1726.961805 0.426184 BFGS: 62 10:51:33 -1727.033221 0.425144 BFGS: 63 10:51:37 -1727.104512 0.424107 BFGS: 64 10:51:42 -1727.175678 0.423072 BFGS: 65 10:51:51 -1727.246715 0.422040 BFGS: 66 10:51:53 -1727.317620 0.421011 BFGS: 67 10:51:59 -1727.388390 0.419983 BFGS: 68 10:52:08 -1727.459024 0.418959 BFGS: 69 10:52:16 -1727.529519 0.417936 BFGS: 70 10:52:19 -1727.599873 0.416915 BFGS: 71 10:52:25 -1727.670085 0.415897 BFGS: 72 10:52:33 -1727.740151 0.414881 BFGS: 73 10:52:40 -1727.810071 0.413867 BFGS: 74 10:52:44 -1727.879843 0.412855 BFGS: 75 10:52:51 -1727.949465 0.411844 BFGS: 76 10:52:59 -1728.018937 0.410836 BFGS: 77 10:53:04 -1728.088257 0.409830 BFGS: 78 10:53:10 -1728.157423 0.408825 BFGS: 79 10:53:12 -1728.226434 0.407822 BFGS: 80 10:53:15 -1728.295290 0.406821 BFGS: 81 10:53:18 -1728.363990 0.405821 BFGS: 82 10:53:26 -1728.432533 0.404824 BFGS: 83 10:53:34 -1728.500917 0.403827 BFGS: 84 10:53:38 -1728.569142 0.402833 BFGS: 85 10:53:44 -1728.637208 0.401840 BFGS: 86 10:53:46 -1728.705113 0.400849 BFGS: 87 10:53:50 -1728.772858 0.399859 BFGS: 88 10:53:59 -1728.840441 0.398871 BFGS: 89 10:54:06 -1728.907862 0.397884 BFGS: 90 10:54:12 -1728.975121 0.396898 BFGS: 91 10:54:17 -1729.042218 0.395914 BFGS: 92 10:54:24 -1729.109151 0.394932 BFGS: 93 10:54:30 -1729.175921 0.393951 BFGS: 94 10:54:39 -1729.242527 0.392971 BFGS: 95 10:54:42 -1729.308970 0.391993 BFGS: 96 10:54:48 -1729.375248 0.391016 BFGS: 97 10:54:55 -1729.441362 0.390041 BFGS: 98 10:54:58 -1729.507311 0.389067 BFGS: 99 10:55:06 -1729.573096 0.388094 BFGS: 100 10:55:16 -1729.638715 0.387122 BFGS: 101 10:55:22 -1729.704170 0.386152 BFGS: 102 10:55:29 -1729.769460 0.385184 BFGS: 103 10:55:33 -1729.834585 0.384216 BFGS: 104 10:55:39 -1729.899545 0.383250 BFGS: 105 10:55:45 -1729.964339 0.382285 BFGS: 106 10:55:52 -1730.028969 0.381322 BFGS: 107 10:56:00 -1730.093433 0.380359 BFGS: 108 10:56:09 -1730.157732 0.379398 BFGS: 109 10:56:14 -1730.221867 0.378439 BFGS: 110 10:56:24 -1730.285836 0.377480 BFGS: 111 10:56:35 -1730.349640 0.376523 BFGS: 112 10:56:44 -1730.413279 0.375568 BFGS: 113 10:56:50 -1730.476754 0.374613 BFGS: 114 10:56:58 -1730.540064 0.373660 BFGS: 115 10:57:03 -1730.603209 0.372708 BFGS: 116 10:57:09 -1730.666190 0.371757 BFGS: 117 10:57:14 -1730.729007 0.370808 BFGS: 118 10:57:19 -1730.791659 0.369860 BFGS: 119 10:57:26 -1730.854148 0.368913 BFGS: 120 10:57:33 -1730.916472 0.367968 BFGS: 121 10:57:42 -1730.978632 0.367023 BFGS: 122 10:57:44 -1731.040629 0.366080 BFGS: 123 10:57:48 -1731.102463 0.365139 BFGS: 124 10:57:57 -1731.164133 0.364198 BFGS: 125 10:58:04 -1731.225640 0.363259 BFGS: 126 10:58:09 -1731.286984 0.362321 BFGS: 127 10:58:14 -1731.348166 0.361385 BFGS: 128 10:58:18 -1731.409185 0.360449 BFGS: 129 10:58:23 -1731.470041 0.359515 BFGS: 130 10:58:27 -1731.530735 0.358583 BFGS: 131 10:58:30 -1731.591268 0.357651 BFGS: 132 10:58:33 -1731.651638 0.356721 BFGS: 133 10:58:37 -1731.711847 0.355792 BFGS: 134 10:58:41 -1731.771895 0.354865 BFGS: 135 10:58:43 -1731.831781 0.353939 BFGS: 136 10:58:46 -1731.891507 0.353014 BFGS: 137 10:58:48 -1731.951072 0.352090 BFGS: 138 10:58:51 -1732.010476 0.351168 BFGS: 139 10:58:54 -1732.069720 0.350247 BFGS: 140 10:58:55 -1732.128804 0.349327 BFGS: 141 10:58:57 -1732.187728 0.348409 BFGS: 142 10:59:01 -1732.246493 0.347492 BFGS: 143 10:59:11 -1732.305098 0.346576 BFGS: 144 10:59:19 -1732.363545 0.345661 BFGS: 145 10:59:29 -1732.421832 0.344748 BFGS: 146 10:59:39 -1732.479961 0.343837 BFGS: 147 10:59:47 -1732.537931 0.342926 BFGS: 148 10:59:57 -1732.595743 0.342017 BFGS: 149 11:00:07 -1732.653397 0.341109 BFGS: 150 11:00:13 -1732.710894 0.340203 BFGS: 151 11:00:21 -1732.768233 0.339298 BFGS: 152 11:00:26 -1732.825415 0.338394 BFGS: 153 11:00:31 -1732.882440 0.337491 BFGS: 154 11:00:39 -1732.939308 0.336590 BFGS: 155 11:00:45 -1732.996020 0.335691 BFGS: 156 11:00:53 -1733.052575 0.334792 BFGS: 157 11:00:57 -1733.108975 0.333895 BFGS: 158 11:01:03 -1733.165219 0.333000 BFGS: 159 11:01:14 -1733.221307 0.332105 BFGS: 160 11:01:20 -1733.277240 0.331212 BFGS: 161 11:01:29 -1733.333019 0.330321 BFGS: 162 11:01:35 -1733.388642 0.329431 BFGS: 163 11:01:39 -1733.444111 0.328542 BFGS: 164 11:01:43 -1733.499426 0.327654 BFGS: 165 11:01:47 -1733.554587 0.326768 BFGS: 166 11:01:51 -1733.609595 0.325884 BFGS: 167 11:01:52 -1733.664449 0.325000 BFGS: 168 11:01:54 -1733.719150 0.324118 BFGS: 169 11:01:58 -1733.773698 0.323238 BFGS: 170 11:02:02 -1733.828093 0.322359 BFGS: 171 11:02:04 -1733.882336 0.321481 BFGS: 172 11:02:07 -1733.936427 0.320605 BFGS: 173 11:02:12 -1733.990366 0.319730 BFGS: 174 11:02:16 -1734.044153 0.318856 BFGS: 175 11:02:18 -1734.097789 0.317984 BFGS: 176 11:02:19 -1734.151274 0.317113 BFGS: 177 11:02:20 -1734.204609 0.316244 BFGS: 178 11:02:23 -1734.257792 0.315376 BFGS: 179 11:02:28 -1734.310826 0.314509 BFGS: 180 11:02:34 -1734.363709 0.313644 BFGS: 181 11:02:40 -1734.416443 0.312780 BFGS: 182 11:02:43 -1734.469027 0.311918 BFGS: 183 11:02:45 -1734.521462 0.311057 BFGS: 184 11:02:49 -1734.573748 0.310198 BFGS: 185 11:02:51 -1734.625885 0.309340 BFGS: 186 11:02:53 -1734.677874 0.308483 BFGS: 187 11:02:56 -1734.729715 0.307628 BFGS: 188 11:02:57 -1734.781408 0.306774 BFGS: 189 11:03:00 -1734.832953 0.305922 BFGS: 190 11:03:02 -1734.884351 0.305071 BFGS: 191 11:03:04 -1734.935602 0.304221 BFGS: 192 11:03:06 -1734.986706 0.303373 BFGS: 193 11:03:07 -1735.037663 0.302527 BFGS: 194 11:03:09 -1735.088474 0.301682 BFGS: 195 11:03:12 -1735.139140 0.300838 BFGS: 196 11:03:19 -1735.189659 0.299996 BFGS: 197 11:03:21 -1735.240033 0.299155 BFGS: 198 11:03:24 -1735.290262 0.298315 BFGS: 199 11:03:27 -1735.340346 0.297477 BFGS: 200 11:03:30 -1735.390285 0.296641 BFGS: 201 11:03:34 -1735.440080 0.295806 BFGS: 202 11:03:35 -1735.489730 0.294972 BFGS: 203 11:03:38 -1735.539237 0.294140 BFGS: 204 11:03:41 -1735.588601 0.293310 BFGS: 205 11:03:46 -1735.637821 0.292481 BFGS: 206 11:03:49 -1735.686898 0.291653 BFGS: 207 11:03:51 -1735.735832 0.290827 BFGS: 208 11:03:53 -1735.784623 0.290002 BFGS: 209 11:03:55 -1735.833273 0.289179 BFGS: 210 11:03:56 -1735.881781 0.288357 BFGS: 211 11:03:58 -1735.930146 0.287536 BFGS: 212 11:03:59 -1735.978371 0.286717 BFGS: 213 11:04:02 -1736.026454 0.285900 BFGS: 214 11:04:06 -1736.074397 0.285084 BFGS: 215 11:04:07 -1736.122199 0.284270 BFGS: 216 11:04:10 -1736.169860 0.283457 BFGS: 217 11:04:14 -1736.217382 0.282645 BFGS: 218 11:04:16 -1736.264764 0.281835 BFGS: 219 11:04:20 -1736.312006 0.281026 BFGS: 220 11:04:24 -1736.359109 0.280219 BFGS: 221 11:04:27 -1736.406073 0.279414 BFGS: 222 11:04:29 -1736.452899 0.278610 BFGS: 223 11:04:32 -1736.499586 0.277807 BFGS: 224 11:04:35 -1736.546135 0.277006 BFGS: 225 11:04:38 -1736.592546 0.276206 BFGS: 226 11:04:41 -1736.638819 0.275408 BFGS: 227 11:04:43 -1736.684956 0.274612 BFGS: 228 11:04:45 -1736.730955 0.273816 BFGS: 229 11:04:47 -1736.776817 0.273023 BFGS: 230 11:04:49 -1736.822543 0.272231 BFGS: 231 11:04:51 -1736.868133 0.271440 BFGS: 232 11:04:55 -1736.913587 0.270651 BFGS: 233 11:04:57 -1736.958905 0.269863 BFGS: 234 11:04:59 -1737.004088 0.269077 BFGS: 235 11:05:01 -1737.049136 0.268292 BFGS: 236 11:05:03 -1737.094049 0.267509 BFGS: 237 11:05:06 -1737.138827 0.266727 BFGS: 238 11:05:10 -1737.183471 0.265947 BFGS: 239 11:05:12 -1737.227981 0.265169 BFGS: 240 11:05:15 -1737.272358 0.264391 BFGS: 241 11:05:17 -1737.316601 0.263616 BFGS: 242 11:05:20 -1737.360710 0.262842 BFGS: 243 11:05:25 -1737.404687 0.262069 BFGS: 244 11:05:30 -1737.448531 0.261298 BFGS: 245 11:05:33 -1737.492243 0.260528 BFGS: 246 11:05:35 -1737.535823 0.259760 BFGS: 247 11:05:38 -1737.579271 0.258993 BFGS: 248 11:05:41 -1737.622587 0.258228 BFGS: 249 11:05:42 -1737.665772 0.257465 BFGS: 250 11:05:48 -1737.708827 0.256703 BFGS: 251 11:05:52 -1737.751750 0.255942 BFGS: 252 11:05:54 -1737.794543 0.255183 BFGS: 253 11:05:57 -1737.837206 0.254426 BFGS: 254 11:05:58 -1737.879739 0.253669 BFGS: 255 11:06:00 -1737.922143 0.252915 BFGS: 256 11:06:04 -1737.964417 0.252162 BFGS: 257 11:06:06 -1738.006562 0.251411 BFGS: 258 11:06:08 -1738.048578 0.250661 BFGS: 259 11:06:12 -1738.090466 0.249912 BFGS: 260 11:06:15 -1738.132225 0.249165 BFGS: 261 11:06:19 -1738.173857 0.248420 BFGS: 262 11:06:23 -1738.215361 0.247676 BFGS: 263 11:06:25 -1738.256737 0.246933 BFGS: 264 11:06:27 -1738.297987 0.246193 BFGS: 265 11:06:28 -1738.339109 0.245453 BFGS: 266 11:06:30 -1738.380105 0.244715 BFGS: 267 11:06:32 -1738.420975 0.243979 BFGS: 268 11:06:33 -1738.461719 0.243244 BFGS: 269 11:06:35 -1738.502337 0.242511 BFGS: 270 11:06:36 -1738.542829 0.241779 BFGS: 271 11:06:37 -1738.583196 0.241049 BFGS: 272 11:06:38 -1738.623439 0.240320 BFGS: 273 11:06:42 -1738.663556 0.239593 BFGS: 274 11:06:45 -1738.703550 0.238868 BFGS: 275 11:06:49 -1738.743419 0.238143 BFGS: 276 11:06:52 -1738.783164 0.237421 BFGS: 277 11:06:55 -1738.822786 0.236700 BFGS: 278 11:06:58 -1738.862284 0.235980 BFGS: 279 11:07:00 -1738.901660 0.235262 BFGS: 280 11:07:02 -1738.940913 0.234546 BFGS: 281 11:07:03 -1738.980043 0.233831 BFGS: 282 11:07:05 -1739.019051 0.233117 BFGS: 283 11:07:08 -1739.057937 0.232405 BFGS: 284 11:07:11 -1739.096702 0.231695 BFGS: 285 11:07:16 -1739.135345 0.230986 BFGS: 286 11:07:19 -1739.173867 0.230278 BFGS: 287 11:07:22 -1739.212269 0.229573 BFGS: 288 11:07:25 -1739.250549 0.228868 BFGS: 289 11:07:26 -1739.288710 0.228165 BFGS: 290 11:07:28 -1739.326750 0.227464 BFGS: 291 11:07:31 -1739.364671 0.226764 BFGS: 292 11:07:36 -1739.402472 0.226066 BFGS: 293 11:07:40 -1739.440155 0.225369 BFGS: 294 11:07:42 -1739.477718 0.224674 BFGS: 295 11:07:44 -1739.515162 0.223980 BFGS: 296 11:07:48 -1739.552489 0.223288 BFGS: 297 11:07:51 -1739.589697 0.222597 BFGS: 298 11:07:55 -1739.626787 0.221908 BFGS: 299 11:07:59 -1739.663760 0.221221 BFGS: 300 11:08:03 -1739.700616 0.220534 BFGS: 301 11:08:07 -1739.737354 0.219850 BFGS: 302 11:08:09 -1739.773976 0.219167 BFGS: 303 11:08:11 -1739.810481 0.218485 BFGS: 304 11:08:13 -1739.846870 0.217805 BFGS: 305 11:08:17 -1739.883144 0.217127 BFGS: 306 11:08:18 -1739.919301 0.216450 BFGS: 307 11:08:20 -1739.955343 0.215774 BFGS: 308 11:08:21 -1739.991270 0.215100 BFGS: 309 11:08:24 -1740.027083 0.214428 BFGS: 310 11:08:26 -1740.062780 0.213757 BFGS: 311 11:08:28 -1740.098364 0.213087 BFGS: 312 11:08:31 -1740.133833 0.212419 BFGS: 313 11:08:33 -1740.169189 0.211753 BFGS: 314 11:08:36 -1740.204431 0.211088 BFGS: 315 11:08:37 -1740.239560 0.210425 BFGS: 316 11:08:39 -1740.274576 0.209763 BFGS: 317 11:08:41 -1740.309479 0.209102 BFGS: 318 11:08:42 -1740.344270 0.208444 BFGS: 319 11:08:43 -1740.378949 0.207786 BFGS: 320 11:08:45 -1740.413516 0.207130 BFGS: 321 11:08:46 -1740.447971 0.206476 BFGS: 322 11:08:47 -1740.482315 0.205823 BFGS: 323 11:08:49 -1740.516548 0.205172 BFGS: 324 11:08:50 -1740.550670 0.204522 BFGS: 325 11:08:52 -1740.584681 0.203874 BFGS: 326 11:08:53 -1740.618583 0.203227 BFGS: 327 11:08:54 -1740.652374 0.202582 BFGS: 328 11:08:55 -1740.686056 0.201938 BFGS: 329 11:08:56 -1740.719628 0.201296 BFGS: 330 11:08:57 -1740.753091 0.200655 BFGS: 331 11:08:58 -1740.786445 0.200016 BFGS: 332 11:09:00 -1740.819690 0.199378 BFGS: 333 11:09:02 -1740.852827 0.198742 BFGS: 334 11:09:04 -1740.885856 0.198107 BFGS: 335 11:09:05 -1740.918776 0.197474 BFGS: 336 11:09:08 -1740.951590 0.196842 BFGS: 337 11:09:11 -1740.984296 0.196212 BFGS: 338 11:09:14 -1741.016895 0.195583 BFGS: 339 11:09:17 -1741.049387 0.194956 BFGS: 340 11:09:20 -1741.081772 0.194330 BFGS: 341 11:09:22 -1741.114052 0.193705 BFGS: 342 11:09:25 -1741.146225 0.193083 BFGS: 343 11:09:29 -1741.178292 0.192461 BFGS: 344 11:09:31 -1741.210254 0.191842 BFGS: 345 11:09:34 -1741.242111 0.191223 BFGS: 346 11:09:35 -1741.273863 0.190606 BFGS: 347 11:09:38 -1741.305510 0.189991 BFGS: 348 11:09:41 -1741.337053 0.189377 BFGS: 349 11:09:42 -1741.368491 0.188765 BFGS: 350 11:09:44 -1741.399826 0.188154 BFGS: 351 11:09:45 -1741.431057 0.187544 BFGS: 352 11:09:46 -1741.462184 0.186936 BFGS: 353 11:09:47 -1741.493209 0.186330 BFGS: 354 11:09:49 -1741.524130 0.185725 BFGS: 355 11:09:51 -1741.554949 0.185122 BFGS: 356 11:09:54 -1741.585666 0.184520 BFGS: 357 11:09:55 -1741.616281 0.183919 BFGS: 358 11:09:57 -1741.646793 0.183320 BFGS: 359 11:09:58 -1741.677204 0.182722 BFGS: 360 11:10:00 -1741.707514 0.182126 BFGS: 361 11:10:01 -1741.737723 0.181532 BFGS: 362 11:10:04 -1741.767831 0.180938 BFGS: 363 11:10:07 -1741.797839 0.180347 BFGS: 364 11:10:09 -1741.827746 0.179756 BFGS: 365 11:10:12 -1741.857553 0.179168 BFGS: 366 11:10:15 -1741.887260 0.178580 BFGS: 367 11:10:17 -1741.916868 0.177994 BFGS: 368 11:10:19 -1741.946377 0.177410 BFGS: 369 11:10:21 -1741.975787 0.176827 BFGS: 370 11:10:23 -1742.005098 0.176246 BFGS: 371 11:10:25 -1742.034310 0.175666 BFGS: 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664 11:18:36 -1748.854909 0.283455 BFGS: 665 11:18:38 -1748.883866 0.275907 BFGS: 666 11:18:41 -1748.912204 0.265792 BFGS: 667 11:18:42 -1748.939103 0.255291 BFGS: 668 11:18:43 -1748.964209 0.244031 BFGS: 669 11:18:44 -1748.987774 0.233329 BFGS: 670 11:18:45 -1749.010296 0.222536 BFGS: 671 11:18:46 -1749.032320 0.212401 BFGS: 672 11:18:48 -1749.054254 0.202364 BFGS: 673 11:18:49 -1749.076382 0.199791 BFGS: 674 11:18:51 -1749.098855 0.212558 BFGS: 675 11:18:52 -1749.121747 0.223298 BFGS: 676 11:18:55 -1749.145067 0.231700 BFGS: 677 11:18:56 -1749.168792 0.238309 BFGS: 678 11:18:58 -1749.192867 0.242940 BFGS: 679 11:19:01 -1749.217226 0.246003 BFGS: 680 11:19:04 -1749.241786 0.247358 BFGS: 681 11:19:06 -1749.266456 0.247323 BFGS: 682 11:19:08 -1749.291135 0.245779 BFGS: 683 11:19:10 -1749.315718 0.242988 BFGS: 684 11:19:11 -1749.340094 0.238838 BFGS: 685 11:19:12 -1749.364147 0.233557 BFGS: 686 11:19:13 -1749.387756 0.227034 BFGS: 687 11:19:14 -1749.410801 0.219476 BFGS: 688 11:19:16 -1749.433153 0.210763 BFGS: 689 11:19:17 -1749.454690 0.201096 BFGS: 690 11:19:19 -1749.475281 0.190334 BFGS: 691 11:19:20 -1749.494799 0.178677 BFGS: 692 11:19:20 -1749.513114 0.165952 BFGS: 693 11:19:21 -1749.530096 0.152369 BFGS: 694 11:19:22 -1749.545611 0.137697 BFGS: 695 11:19:23 -1749.559526 0.122167 BFGS: 696 11:19:25 -1749.571699 0.105438 BFGS: 697 11:19:26 -1749.581982 0.087778 BFGS: 698 11:19:28 -1749.590208 0.068587 BFGS: 699 11:19:29 -1749.596188 0.048162 BFGS: 700 11:19:30 -1749.599676 0.023866 BFGS: 701 11:19:32 -1749.600446 0.006505 BFGS: 702 11:19:34 -1749.600516 0.003898 BFGS: 703 11:19:35 -1749.600600 0.000995 BFGS: 704 11:19:36 -1749.600601 0.000481 BFGS: 705 11:19:37 -1749.600601 0.000079 BFGS: 706 11:19:39 -1749.600601 0.000003 BFGS: 707 11:19:40 -1749.600601 0.000001 BFGS: 708 11:19:41 -1749.600601 0.000000 BFGS: 709 11:19:42 -1749.600601 0.000000 Minimization converged after 709 steps. Maximum force component: 1.4263286373680485e-09 eV/Angstrom Maximum stress component: 5.423327648361271e-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 = [[1.35530895e-35 4.17965880e-02 7.91814264e-01] [1.92557894e-35 9.58203412e-01 7.91814264e-01] [0.00000000e+00 4.17965880e-02 2.08185736e-01] [0.00000000e+00 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 1.32671622e-35] [9.58203412e-01 7.91814264e-01 1.85932711e-35] [4.17965880e-02 2.08185736e-01 0.00000000e+00] [9.58203412e-01 2.08185736e-01 0.00000000e+00] [8.91297853e-36 5.41796588e-01 2.91814264e-01] [2.25086227e-35 4.58203412e-01 2.91814264e-01] [4.02798061e-35 5.41796588e-01 7.08185736e-01] [4.09716883e-35 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 1.48939572e-35] [4.58203412e-01 2.91814264e-01 1.83262399e-35] [5.41796588e-01 7.08185736e-01 0.00000000e+00] [4.58203412e-01 7.08185736e-01 0.00000000e+00] [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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[1.81341654e-01 7.02787178e-02 8.52312243e-02] [8.18658346e-01 7.02787178e-02 9.14768776e-01] [9.14768776e-01 1.81341654e-01 9.29721282e-01] [8.52312243e-02 8.18658346e-01 9.29721282e-01] [8.52312243e-02 1.81341654e-01 7.02787178e-02] [9.14768776e-01 8.18658346e-01 7.02787178e-02] [9.29721282e-01 4.14768776e-01 6.81341654e-01] [9.29721282e-01 5.85231224e-01 3.18658346e-01] [7.02787178e-02 5.85231224e-01 6.81341654e-01] [7.02787178e-02 4.14768776e-01 3.18658346e-01] [6.81341654e-01 4.29721282e-01 9.14768776e-01] [3.18658346e-01 4.29721282e-01 8.52312243e-02] [6.81341654e-01 5.70278718e-01 8.52312243e-02] [3.18658346e-01 5.70278718e-01 9.14768776e-01] [9.14768776e-01 6.81341654e-01 4.29721282e-01] [8.52312243e-02 3.18658346e-01 4.29721282e-01] [8.52312243e-02 6.81341654e-01 5.70278718e-01] [9.14768776e-01 3.18658346e-01 5.70278718e-01] [9.29721282e-01 9.14768776e-01 1.81341654e-01] [9.29721282e-01 8.52312243e-02 8.18658346e-01] [7.02787178e-02 8.52312243e-02 1.81341654e-01] 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[4.34346363e-02 1.55509942e-01 8.62092982e-01] [4.34346363e-02 8.44490058e-01 1.37907018e-01] [9.56565364e-01 8.44490058e-01 8.62092982e-01] [9.56565364e-01 1.55509942e-01 1.37907018e-01] [3.62092982e-01 5.43434636e-01 1.55509942e-01] [6.37907018e-01 5.43434636e-01 8.44490058e-01] [3.62092982e-01 4.56565364e-01 8.44490058e-01] [6.37907018e-01 4.56565364e-01 1.55509942e-01] [1.55509942e-01 3.62092982e-01 5.43434636e-01] [8.44490058e-01 6.37907018e-01 5.43434636e-01] [8.44490058e-01 3.62092982e-01 4.56565364e-01] [1.55509942e-01 6.37907018e-01 4.56565364e-01] [5.43434636e-01 6.55509942e-01 8.62092982e-01] [5.43434636e-01 3.44490058e-01 1.37907018e-01] [4.56565364e-01 3.44490058e-01 8.62092982e-01] [4.56565364e-01 6.55509942e-01 1.37907018e-01] [8.62092982e-01 4.34346363e-02 1.55509942e-01] [1.37907018e-01 4.34346363e-02 8.44490058e-01] [8.62092982e-01 9.56565364e-01 8.44490058e-01] [1.37907018e-01 9.56565364e-01 1.55509942e-01] [1.55509942e-01 8.62092982e-01 4.34346363e-02] [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([[17.05455752767893, -1.478837125277614e-37, 0.0], [-8.60570923980341e-38, 17.05455752767893, 0.0], [0.0, 0.0, 17.05455752767893]]) forces = [[ 1.85821106e-48 -3.68255149e-10 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1.09848391e-48 3.68255149e-10] [ 1.26681679e-10 -1.09848391e-48 -3.68255149e-10] [ 1.26681679e-10 -1.09848391e-48 3.68255149e-10] [-3.68255149e-10 -1.26681679e-10 0.00000000e+00] [ 3.68255149e-10 -1.26681679e-10 0.00000000e+00] [-3.68255149e-10 1.26681679e-10 0.00000000e+00] [ 3.68255149e-10 1.26681679e-10 0.00000000e+00] [ 5.81009693e-10 1.42632864e-09 1.32382922e-09] [-5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.42632864e-09 1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [-1.42632864e-09 -1.32382922e-09 5.81009693e-10] [ 5.81009693e-10 1.42632864e-09 1.32382922e-09] [-5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.42632864e-09 1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [-1.42632864e-09 -1.32382922e-09 5.81009693e-10] [ 5.81009693e-10 1.42632864e-09 1.32382922e-09] [-5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.42632864e-09 1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [-1.42632864e-09 -1.32382922e-09 5.81009693e-10] [ 5.81009693e-10 1.42632864e-09 1.32382922e-09] [-5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.42632864e-09 1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [-1.42632864e-09 -1.32382922e-09 5.81009693e-10] [-5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 1.32382922e-09] [-1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 5.81009693e-10] [ 1.42632864e-09 1.32382922e-09 -5.81009693e-10] [-5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 1.32382922e-09] [-1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 5.81009693e-10] [ 1.42632864e-09 1.32382922e-09 -5.81009693e-10] [-5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 1.32382922e-09] [-1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 5.81009693e-10] [ 1.42632864e-09 1.32382922e-09 -5.81009693e-10] [-5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 1.32382922e-09] [-1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 5.81009693e-10] [ 1.42632864e-09 1.32382922e-09 -5.81009693e-10] [ 5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 9.84955053e-10] [-9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 1.80230614e-10] [-1.80230614e-10 -9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 -5.09527904e-10] [ 1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 9.84955053e-10] [-9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 1.80230614e-10] [-1.80230614e-10 -9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 -5.09527904e-10] [ 1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 9.84955053e-10] [-9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 1.80230614e-10] [-1.80230614e-10 -9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 -5.09527904e-10] [ 1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 9.84955053e-10] [-9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 1.80230614e-10] [-1.80230614e-10 -9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 -5.09527904e-10] [ 1.80230614e-10 9.84955053e-10 5.09527904e-10] [-5.09527904e-10 1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [ 9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 5.09527904e-10 1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 1.80230614e-10 9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 5.09527904e-10] [-1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-5.09527904e-10 1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [ 9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 5.09527904e-10 1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 1.80230614e-10 9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 5.09527904e-10] [-1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-5.09527904e-10 1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [ 9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 5.09527904e-10 1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 1.80230614e-10 9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 5.09527904e-10] [-1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-5.09527904e-10 1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [ 9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 5.09527904e-10 1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 1.80230614e-10 9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 5.09527904e-10] [-1.80230614e-10 -9.84955053e-10 -5.09527904e-10]] stress = [ 5.42332765e-12 5.42332765e-12 5.42332765e-12 0.00000000e+00 0.00000000e+00 -2.26015527e-34] energy per atom = -7.290002505246614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0