element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 09:46:17 -858.522468 1.950919 BFGS: 1 09:46:17 -860.098711 0.841213 BFGS: 2 09:46:18 -860.482092 0.769460 BFGS: 3 09:46:18 -860.673230 0.743789 BFGS: 4 09:46:19 -860.819536 0.714920 BFGS: 5 09:46:19 -860.888647 0.675595 BFGS: 6 09:46:20 -860.928499 0.647800 BFGS: 7 09:46:21 -860.991157 0.601028 BFGS: 8 09:46:22 -861.051123 0.588401 BFGS: 9 09:46:22 -861.110656 0.576301 BFGS: 10 09:46:23 -861.169744 0.563885 BFGS: 11 09:46:24 -861.227381 0.552089 BFGS: 12 09:46:24 -861.283340 0.540412 BFGS: 13 09:46:25 -861.337549 0.529398 BFGS: 14 09:46:25 -861.390243 0.518563 BFGS: 15 09:46:26 -861.441694 0.508310 BFGS: 16 09:46:27 -861.492200 0.498172 BFGS: 17 09:46:27 -861.542017 0.488495 BFGS: 18 09:46:28 -861.591361 0.478860 BFGS: 19 09:46:28 -861.640401 0.469572 BFGS: 20 09:46:29 -861.689262 0.460273 BFGS: 21 09:46:30 -861.738036 0.451232 BFGS: 22 09:46:30 -861.786788 0.442151 BFGS: 23 09:46:31 -861.835556 0.433263 BFGS: 24 09:46:31 -861.884364 0.424321 BFGS: 25 09:46:32 -861.933222 0.415526 BFGS: 26 09:46:32 -861.982129 0.406675 BFGS: 27 09:46:33 -862.031073 0.397937 BFGS: 28 09:46:33 -862.080041 0.389145 BFGS: 29 09:46:33 -862.129010 0.380442 BFGS: 30 09:46:34 -862.177955 0.371689 BFGS: 31 09:46:35 -862.226849 0.363004 BFGS: 32 09:46:35 -862.275664 0.354280 BFGS: 33 09:46:36 -862.324457 0.345629 BFGS: 34 09:46:37 -862.373234 0.336948 BFGS: 35 09:46:37 -862.421920 0.328317 BFGS: 36 09:46:38 -862.470477 0.320995 BFGS: 37 09:46:38 -862.518876 0.323510 BFGS: 38 09:46:39 -862.567090 0.325444 BFGS: 39 09:46:39 -862.615096 0.327051 BFGS: 40 09:46:40 -862.662870 0.328144 BFGS: 41 09:46:40 -862.710388 0.328939 BFGS: 42 09:46:41 -862.757620 0.329289 BFGS: 43 09:46:41 -862.804542 0.329370 BFGS: 44 09:46:42 -862.851128 0.329059 BFGS: 45 09:46:42 -862.897357 0.328502 BFGS: 46 09:46:43 -862.943207 0.327598 BFGS: 47 09:46:43 -862.988656 0.326472 BFGS: 48 09:46:44 -863.033685 0.325039 BFGS: 49 09:46:44 -863.078275 0.323403 BFGS: 50 09:46:45 -863.122406 0.321495 BFGS: 51 09:46:46 -863.166061 0.319403 BFGS: 52 09:46:46 -863.209223 0.317070 BFGS: 53 09:46:47 -863.251877 0.314569 BFGS: 54 09:46:47 -863.294005 0.311854 BFGS: 55 09:46:48 -863.335594 0.308986 BFGS: 56 09:46:48 -863.376629 0.305927 BFGS: 57 09:46:48 -863.417098 0.302730 BFGS: 58 09:46:49 -863.456987 0.299363 BFGS: 59 09:46:49 -863.496285 0.295871 BFGS: 60 09:46:50 -863.534981 0.292226 BFGS: 61 09:46:50 -863.573065 0.288469 BFGS: 62 09:46:50 -863.610526 0.284576 BFGS: 63 09:46:51 -863.647355 0.280582 BFGS: 64 09:46:51 -863.683545 0.276466 BFGS: 65 09:46:52 -863.719088 0.272259 BFGS: 66 09:46:52 -863.753976 0.267944 BFGS: 67 09:46:53 -863.788204 0.263548 BFGS: 68 09:46:54 -863.821766 0.259055 BFGS: 69 09:46:54 -863.854656 0.254490 BFGS: 70 09:46:54 -863.886871 0.252037 BFGS: 71 09:46:55 -863.918407 0.253071 BFGS: 72 09:46:55 -863.949259 0.254126 BFGS: 73 09:46:56 -863.979427 0.255203 BFGS: 74 09:46:56 -864.008907 0.256298 BFGS: 75 09:46:57 -864.037698 0.257411 BFGS: 76 09:46:58 -864.065800 0.258540 BFGS: 77 09:46:58 -864.093213 0.259684 BFGS: 78 09:46:59 -864.119935 0.260841 BFGS: 79 09:46:59 -864.145969 0.262009 BFGS: 80 09:47:00 -864.171316 0.263189 BFGS: 81 09:47:00 -864.195978 0.264398 BFGS: 82 09:47:00 -864.219972 0.265709 BFGS: 83 09:47:01 -864.243331 0.267211 BFGS: 84 09:47:01 -864.266103 0.268994 BFGS: 85 09:47:01 -864.288345 0.271142 BFGS: 86 09:47:02 -864.310121 0.273729 BFGS: 87 09:47:03 -864.331504 0.276812 BFGS: 88 09:47:04 -864.352573 0.280421 BFGS: 89 09:47:04 -864.373402 0.284544 BFGS: 90 09:47:05 -864.394056 0.289103 BFGS: 91 09:47:05 -864.414575 0.293936 BFGS: 92 09:47:05 -864.434959 0.298781 BFGS: 93 09:47:06 -864.455156 0.303272 BFGS: 94 09:47:06 -864.475056 0.306965 BFGS: 95 09:47:06 -864.494498 0.309387 BFGS: 96 09:47:07 -864.513292 0.310114 BFGS: 97 09:47:07 -864.531246 0.308842 BFGS: 98 09:47:07 -864.548194 0.305440 BFGS: 99 09:47:08 -864.564012 0.299973 BFGS: 100 09:47:08 -864.578623 0.292677 BFGS: 101 09:47:09 -864.591988 0.283915 BFGS: 102 09:47:09 -864.604166 0.277893 BFGS: 103 09:47:09 -864.615584 0.276336 BFGS: 104 09:47:09 -864.626426 0.276092 BFGS: 105 09:47:10 -864.636770 0.276659 BFGS: 106 09:47:10 -864.646639 0.277742 BFGS: 107 09:47:10 -864.656044 0.279169 BFGS: 108 09:47:11 -864.664995 0.280820 BFGS: 109 09:47:11 -864.673507 0.282620 BFGS: 110 09:47:11 -864.681592 0.284508 BFGS: 111 09:47:12 -864.689269 0.286447 BFGS: 112 09:47:13 -864.696558 0.288403 BFGS: 113 09:47:13 -864.703483 0.290357 BFGS: 114 09:47:13 -864.710069 0.292286 BFGS: 115 09:47:13 -864.716344 0.294179 BFGS: 116 09:47:14 -864.722341 0.296022 BFGS: 117 09:47:14 -864.728092 0.297808 BFGS: 118 09:47:15 -864.733632 0.299525 BFGS: 119 09:47:16 -864.738998 0.301172 BFGS: 120 09:47:16 -864.744228 0.302738 BFGS: 121 09:47:17 -864.749358 0.304224 BFGS: 122 09:47:17 -864.754426 0.305621 BFGS: 123 09:47:18 -864.759468 0.306932 BFGS: 124 09:47:18 -864.764519 0.308151 BFGS: 125 09:47:19 -864.769610 0.309281 BFGS: 126 09:47:19 -864.774772 0.310318 BFGS: 127 09:47:20 -864.780030 0.311269 BFGS: 128 09:47:20 -864.785408 0.312128 BFGS: 129 09:47:21 -864.790925 0.312904 BFGS: 130 09:47:22 -864.796599 0.313593 BFGS: 131 09:47:22 -864.802441 0.314204 BFGS: 132 09:47:22 -864.808464 0.314734 BFGS: 133 09:47:23 -864.814676 0.315192 BFGS: 134 09:47:23 -864.821082 0.315576 BFGS: 135 09:47:23 -864.827686 0.315893 BFGS: 136 09:47:24 -864.834491 0.316142 BFGS: 137 09:47:25 -864.841498 0.316331 BFGS: 138 09:47:25 -864.848707 0.316459 BFGS: 139 09:47:25 -864.856117 0.316532 BFGS: 140 09:47:25 -864.863725 0.316548 BFGS: 141 09:47:25 -864.871530 0.316516 BFGS: 142 09:47:26 -864.879528 0.316433 BFGS: 143 09:47:26 -864.887715 0.316304 BFGS: 144 09:47:27 -864.896089 0.316130 BFGS: 145 09:47:27 -864.904646 0.315915 BFGS: 146 09:47:27 -864.913380 0.315658 BFGS: 147 09:47:28 -864.922289 0.315364 BFGS: 148 09:47:28 -864.931367 0.315032 BFGS: 149 09:47:29 -864.940611 0.314666 BFGS: 150 09:47:30 -864.950017 0.314264 BFGS: 151 09:47:30 -864.959579 0.313832 BFGS: 152 09:47:30 -864.969294 0.313368 BFGS: 153 09:47:31 -864.979158 0.312875 BFGS: 154 09:47:31 -864.989166 0.312352 BFGS: 155 09:47:31 -864.999314 0.311804 BFGS: 156 09:47:32 -865.009599 0.311227 BFGS: 157 09:47:32 -865.020016 0.310627 BFGS: 158 09:47:33 -865.030562 0.310001 BFGS: 159 09:47:33 -865.041232 0.309353 BFGS: 160 09:47:34 -865.052023 0.308680 BFGS: 161 09:47:34 -865.062931 0.307988 BFGS: 162 09:47:34 -865.073953 0.307273 BFGS: 163 09:47:34 -865.085085 0.306538 BFGS: 164 09:47:35 -865.096323 0.305783 BFGS: 165 09:47:35 -865.107664 0.305011 BFGS: 166 09:47:35 -865.119105 0.304218 BFGS: 167 09:47:36 -865.130641 0.303409 BFGS: 168 09:47:36 -865.142271 0.302582 BFGS: 169 09:47:36 -865.153990 0.301739 BFGS: 170 09:47:37 -865.165796 0.300879 BFGS: 171 09:47:37 -865.177685 0.300004 BFGS: 172 09:47:38 -865.189654 0.299113 BFGS: 173 09:47:39 -865.201699 0.298209 BFGS: 174 09:47:40 -865.213819 0.297289 BFGS: 175 09:47:40 -865.226010 0.296357 BFGS: 176 09:47:41 -865.238268 0.295410 BFGS: 177 09:47:41 -865.250592 0.294452 BFGS: 178 09:47:42 -865.262977 0.293480 BFGS: 179 09:47:42 -865.275422 0.292497 BFGS: 180 09:47:43 -865.287922 0.291500 BFGS: 181 09:47:43 -865.300476 0.290574 BFGS: 182 09:47:44 -865.313080 0.289831 BFGS: 183 09:47:44 -865.325733 0.289071 BFGS: 184 09:47:45 -865.338430 0.288280 BFGS: 185 09:47:45 -865.351169 0.287473 BFGS: 186 09:47:46 -865.363947 0.286637 BFGS: 187 09:47:46 -865.376763 0.285785 BFGS: 188 09:47:47 -865.389612 0.284905 BFGS: 189 09:47:48 -865.402493 0.284011 BFGS: 190 09:47:48 -865.415403 0.283090 BFGS: 191 09:47:49 -865.428338 0.282155 BFGS: 192 09:47:50 -865.441298 0.281194 BFGS: 193 09:47:50 -865.454278 0.280221 BFGS: 194 09:47:51 -865.467277 0.279223 BFGS: 195 09:47:52 -865.480292 0.278213 BFGS: 196 09:47:52 -865.493320 0.277179 BFGS: 197 09:47:52 -865.506359 0.276135 BFGS: 198 09:47:53 -865.519408 0.275067 BFGS: 199 09:47:53 -865.532462 0.273990 BFGS: 200 09:47:54 -865.545520 0.272890 BFGS: 201 09:47:54 -865.558580 0.271782 BFGS: 202 09:47:54 -865.571639 0.270652 BFGS: 203 09:47:55 -865.584695 0.269515 BFGS: 204 09:47:55 -865.597746 0.268357 BFGS: 205 09:47:55 -865.610790 0.267192 BFGS: 206 09:47:56 -865.623824 0.266008 BFGS: 207 09:47:56 -865.636846 0.264817 BFGS: 208 09:47:56 -865.649855 0.263607 BFGS: 209 09:47:57 -865.662847 0.262393 BFGS: 210 09:47:57 -865.675822 0.261160 BFGS: 211 09:47:57 -865.688777 0.259922 BFGS: 212 09:47:58 -865.701710 0.258668 BFGS: 213 09:47:58 -865.714620 0.257410 BFGS: 214 09:47:59 -865.727504 0.256135 BFGS: 215 09:47:59 -865.740360 0.254857 BFGS: 216 09:48:00 -865.753187 0.253564 BFGS: 217 09:48:00 -865.765984 0.252268 BFGS: 218 09:48:00 -865.778747 0.250957 BFGS: 219 09:48:01 -865.791477 0.249646 BFGS: 220 09:48:01 -865.804170 0.248319 BFGS: 221 09:48:02 -865.816826 0.246992 BFGS: 222 09:48:02 -865.829443 0.245652 BFGS: 223 09:48:03 -865.842020 0.244311 BFGS: 224 09:48:03 -865.854554 0.242958 BFGS: 225 09:48:04 -865.867045 0.241604 BFGS: 226 09:48:04 -865.879489 0.240238 BFGS: 227 09:48:05 -865.891881 0.238872 BFGS: 228 09:48:06 -865.904212 0.237496 BFGS: 229 09:48:06 -865.916476 0.236125 BFGS: 230 09:48:06 -865.928660 0.234746 BFGS: 231 09:48:07 -865.940757 0.233376 BFGS: 232 09:48:07 -865.952754 0.232003 BFGS: 233 09:48:08 -865.964641 0.230749 BFGS: 234 09:48:08 -865.976409 0.229917 BFGS: 235 09:48:09 -865.988049 0.229155 BFGS: 236 09:48:09 -865.999552 0.228464 BFGS: 237 09:48:09 -866.010915 0.227847 BFGS: 238 09:48:09 -866.022136 0.227301 BFGS: 239 09:48:10 -866.033217 0.226822 BFGS: 240 09:48:10 -866.044172 0.226403 BFGS: 241 09:48:11 -866.055036 0.226031 BFGS: 242 09:48:11 -866.065749 0.225710 BFGS: 243 09:48:12 -866.076285 0.225441 BFGS: 244 09:48:12 -866.086624 0.225212 BFGS: 245 09:48:13 -866.096753 0.225015 BFGS: 246 09:48:13 -866.106651 0.224827 BFGS: 247 09:48:13 -866.116296 0.224629 BFGS: 248 09:48:14 -866.125640 0.224387 BFGS: 249 09:48:14 -866.134558 0.224082 BFGS: 250 09:48:15 -866.143511 0.223599 BFGS: 251 09:48:16 -866.152509 0.222884 BFGS: 252 09:48:16 -866.161550 0.221877 BFGS: 253 09:48:16 -866.170628 0.220518 BFGS: 254 09:48:17 -866.179732 0.218755 BFGS: 255 09:48:17 -866.188849 0.216536 BFGS: 256 09:48:18 -866.197962 0.213825 BFGS: 257 09:48:18 -866.207053 0.210590 BFGS: 258 09:48:19 -866.216104 0.206817 BFGS: 259 09:48:19 -866.225096 0.202502 BFGS: 260 09:48:19 -866.234011 0.197658 BFGS: 261 09:48:19 -866.242860 0.196613 BFGS: 262 09:48:20 -866.251588 0.195960 BFGS: 263 09:48:20 -866.260091 0.195456 BFGS: 264 09:48:20 -866.268424 0.195048 BFGS: 265 09:48:21 -866.276620 0.194707 BFGS: 266 09:48:21 -866.284703 0.194409 BFGS: 267 09:48:21 -866.292689 0.194143 BFGS: 268 09:48:22 -866.300594 0.193894 BFGS: 269 09:48:23 -866.308427 0.193657 BFGS: 270 09:48:23 -866.316199 0.193423 BFGS: 271 09:48:24 -866.323917 0.193192 BFGS: 272 09:48:24 -866.331588 0.192957 BFGS: 273 09:48:24 -866.339217 0.192718 BFGS: 274 09:48:25 -866.346810 0.192471 BFGS: 275 09:48:26 -866.354369 0.192217 BFGS: 276 09:48:26 -866.361899 0.191953 BFGS: 277 09:48:26 -866.369403 0.191680 BFGS: 278 09:48:26 -866.376884 0.191394 BFGS: 279 09:48:27 -866.384344 0.191098 BFGS: 280 09:48:27 -866.391785 0.190790 BFGS: 281 09:48:27 -866.399210 0.190470 BFGS: 282 09:48:28 -866.406621 0.190137 BFGS: 283 09:48:28 -866.414018 0.189792 BFGS: 284 09:48:29 -866.421404 0.189434 BFGS: 285 09:48:29 -866.428779 0.189063 BFGS: 286 09:48:29 -866.436145 0.188678 BFGS: 287 09:48:30 -866.443503 0.188280 BFGS: 288 09:48:31 -866.450855 0.187869 BFGS: 289 09:48:31 -866.458200 0.187444 BFGS: 290 09:48:32 -866.465540 0.187005 BFGS: 291 09:48:32 -866.472876 0.186553 BFGS: 292 09:48:33 -866.480208 0.186086 BFGS: 293 09:48:34 -866.487537 0.185606 BFGS: 294 09:48:34 -866.494863 0.185110 BFGS: 295 09:48:35 -866.502188 0.184602 BFGS: 296 09:48:35 -866.509512 0.184078 BFGS: 297 09:48:36 -866.516835 0.183540 BFGS: 298 09:48:37 -866.524157 0.182987 BFGS: 299 09:48:38 -866.531480 0.182420 BFGS: 300 09:48:38 -866.538803 0.181837 BFGS: 301 09:48:39 -866.546127 0.181240 BFGS: 302 09:48:39 -866.553453 0.180627 BFGS: 303 09:48:40 -866.560779 0.179999 BFGS: 304 09:48:40 -866.568108 0.179355 BFGS: 305 09:48:41 -866.575439 0.178696 BFGS: 306 09:48:41 -866.582772 0.178021 BFGS: 307 09:48:41 -866.590108 0.177330 BFGS: 308 09:48:42 -866.597446 0.176623 BFGS: 309 09:48:42 -866.604787 0.175899 BFGS: 310 09:48:42 -866.612132 0.175159 BFGS: 311 09:48:42 -866.619480 0.174403 BFGS: 312 09:48:43 -866.626831 0.173629 BFGS: 313 09:48:43 -866.634186 0.172838 BFGS: 314 09:48:43 -866.641545 0.172030 BFGS: 315 09:48:43 -866.648907 0.171204 BFGS: 316 09:48:44 -866.656274 0.170361 BFGS: 317 09:48:44 -866.663644 0.169499 BFGS: 318 09:48:45 -866.671018 0.168619 BFGS: 319 09:48:45 -866.678396 0.167721 BFGS: 320 09:48:45 -866.685778 0.166804 BFGS: 321 09:48:46 -866.693164 0.165868 BFGS: 322 09:48:46 -866.700555 0.164912 BFGS: 323 09:48:46 -866.707949 0.163937 BFGS: 324 09:48:46 -866.715347 0.162942 BFGS: 325 09:48:46 -866.722749 0.161927 BFGS: 326 09:48:47 -866.730154 0.160891 BFGS: 327 09:48:47 -866.737564 0.159834 BFGS: 328 09:48:47 -866.744976 0.158755 BFGS: 329 09:48:47 -866.752392 0.157656 BFGS: 330 09:48:48 -866.759812 0.156534 BFGS: 331 09:48:48 -866.767234 0.155390 BFGS: 332 09:48:48 -866.774659 0.154222 BFGS: 333 09:48:48 -866.782086 0.153032 BFGS: 334 09:48:48 -866.789516 0.151817 BFGS: 335 09:48:49 -866.796947 0.150580 BFGS: 336 09:48:49 -866.804380 0.149316 BFGS: 337 09:48:49 -866.811814 0.148029 BFGS: 338 09:48:50 -866.819249 0.146715 BFGS: 339 09:48:50 -866.826684 0.145376 BFGS: 340 09:48:51 -866.834119 0.144009 BFGS: 341 09:48:51 -866.841552 0.142616 BFGS: 342 09:48:51 -866.848985 0.141192 BFGS: 343 09:48:52 -866.856417 0.139737 BFGS: 344 09:48:52 -866.863847 0.138248 BFGS: 345 09:48:52 -866.871275 0.136724 BFGS: 346 09:48:53 -866.878703 0.135161 BFGS: 347 09:48:53 -866.886130 0.133559 BFGS: 348 09:48:53 -866.893558 0.131914 BFGS: 349 09:48:53 -866.900986 0.130226 BFGS: 350 09:48:54 -866.908415 0.128492 BFGS: 351 09:48:54 -866.915847 0.126710 BFGS: 352 09:48:54 -866.923282 0.124877 BFGS: 353 09:48:54 -866.930721 0.122993 BFGS: 354 09:48:55 -866.938166 0.121054 BFGS: 355 09:48:55 -866.945616 0.119060 BFGS: 356 09:48:55 -866.953073 0.117007 BFGS: 357 09:48:55 -866.960538 0.114895 BFGS: 358 09:48:56 -866.968010 0.112720 BFGS: 359 09:48:56 -866.975492 0.110481 BFGS: 360 09:48:57 -866.982982 0.108174 BFGS: 361 09:48:58 -866.990480 0.107570 BFGS: 362 09:48:58 -866.997987 0.107075 BFGS: 363 09:48:59 -867.005500 0.106593 BFGS: 364 09:48:59 -867.013019 0.106120 BFGS: 365 09:49:00 -867.020541 0.105654 BFGS: 366 09:49:01 -867.028064 0.105191 BFGS: 367 09:49:01 -867.035582 0.104727 BFGS: 368 09:49:02 -867.043093 0.104258 BFGS: 369 09:49:02 -867.050589 0.103780 BFGS: 370 09:49:02 -867.058066 0.103289 BFGS: 371 09:49:03 -867.065514 0.102781 BFGS: 372 09:49:03 -867.072926 0.102253 BFGS: 373 09:49:03 -867.080290 0.101702 BFGS: 374 09:49:04 -867.087599 0.101125 BFGS: 375 09:49:04 -867.094838 0.100520 BFGS: 376 09:49:05 -867.101997 0.099884 BFGS: 377 09:49:05 -867.109063 0.099218 BFGS: 378 09:49:06 -867.116024 0.098520 BFGS: 379 09:49:06 -867.122867 0.097788 BFGS: 380 09:49:06 -867.129581 0.097021 BFGS: 381 09:49:07 -867.136152 0.096218 BFGS: 382 09:49:07 -867.142571 0.095374 BFGS: 383 09:49:08 -867.148827 0.094488 BFGS: 384 09:49:08 -867.154913 0.093552 BFGS: 385 09:49:08 -867.160820 0.092562 BFGS: 386 09:49:09 -867.166543 0.091510 BFGS: 387 09:49:10 -867.172076 0.090386 BFGS: 388 09:49:10 -867.177417 0.089180 BFGS: 389 09:49:11 -867.182562 0.087881 BFGS: 390 09:49:11 -867.187510 0.086474 BFGS: 391 09:49:12 -867.192259 0.084945 BFGS: 392 09:49:12 -867.196809 0.083276 BFGS: 393 09:49:13 -867.201157 0.081450 BFGS: 394 09:49:13 -867.205304 0.079447 BFGS: 395 09:49:14 -867.209246 0.077246 BFGS: 396 09:49:14 -867.212983 0.074825 BFGS: 397 09:49:15 -867.216509 0.072162 BFGS: 398 09:49:16 -867.219822 0.069234 BFGS: 399 09:49:16 -867.222916 0.066021 BFGS: 400 09:49:17 -867.225801 0.063595 BFGS: 401 09:49:17 -867.228530 0.062140 BFGS: 402 09:49:17 -867.231108 0.060735 BFGS: 403 09:49:18 -867.233553 0.059378 BFGS: 404 09:49:18 -867.235877 0.058051 BFGS: 405 09:49:19 -867.238089 0.056770 BFGS: 406 09:49:20 -867.240195 0.055518 BFGS: 407 09:49:20 -867.242200 0.054315 BFGS: 408 09:49:20 -867.244109 0.053142 BFGS: 409 09:49:21 -867.245928 0.052021 BFGS: 410 09:49:21 -867.247658 0.052257 BFGS: 411 09:49:21 -867.249305 0.054665 BFGS: 412 09:49:22 -867.250871 0.057128 BFGS: 413 09:49:22 -867.252362 0.059563 BFGS: 414 09:49:22 -867.253780 0.062054 BFGS: 415 09:49:23 -867.255131 0.064505 BFGS: 416 09:49:23 -867.256417 0.067009 BFGS: 417 09:49:23 -867.257645 0.069458 BFGS: 418 09:49:24 -867.258815 0.071957 BFGS: 419 09:49:24 -867.259937 0.074385 BFGS: 420 09:49:24 -867.261009 0.076859 BFGS: 421 09:49:25 -867.262041 0.079248 BFGS: 422 09:49:25 -867.263029 0.081679 BFGS: 423 09:49:26 -867.263985 0.084013 BFGS: 424 09:49:26 -867.264903 0.086383 BFGS: 425 09:49:27 -867.265796 0.088649 BFGS: 426 09:49:28 -867.266656 0.090945 BFGS: 427 09:49:28 -867.267496 0.093134 BFGS: 428 09:49:29 -867.268307 0.095347 BFGS: 429 09:49:29 -867.269102 0.097453 BFGS: 430 09:49:30 -867.269872 0.099577 BFGS: 431 09:49:30 -867.270629 0.101598 BFGS: 432 09:49:30 -867.271365 0.103630 BFGS: 433 09:49:31 -867.272090 0.105566 BFGS: 434 09:49:31 -867.272796 0.107505 BFGS: 435 09:49:32 -867.273493 0.109357 BFGS: 436 09:49:32 -867.274175 0.111204 BFGS: 437 09:49:33 -867.274850 0.112972 BFGS: 438 09:49:34 -867.275511 0.114730 BFGS: 439 09:49:34 -867.276167 0.116416 BFGS: 440 09:49:35 -867.276812 0.118087 BFGS: 441 09:49:35 -867.277453 0.119694 BFGS: 442 09:49:36 -867.278085 0.121281 BFGS: 443 09:49:36 -867.278715 0.122809 BFGS: 444 09:49:37 -867.279339 0.124315 BFGS: 445 09:49:37 -867.279962 0.125767 BFGS: 446 09:49:37 -867.280582 0.127195 BFGS: 447 09:49:38 -867.281203 0.128572 BFGS: 448 09:49:38 -867.281823 0.129924 BFGS: 449 09:49:38 -867.282445 0.131228 BFGS: 450 09:49:39 -867.283070 0.132506 BFGS: 451 09:49:39 -867.283700 0.133740 BFGS: 452 09:49:39 -867.284336 0.134946 BFGS: 453 09:49:40 -867.284980 0.136110 BFGS: 454 09:49:40 -867.285632 0.137246 BFGS: 455 09:49:41 -867.286296 0.138343 BFGS: 456 09:49:41 -867.286972 0.139411 BFGS: 457 09:49:42 -867.287663 0.140443 BFGS: 458 09:49:42 -867.288370 0.141444 BFGS: 459 09:49:43 -867.289096 0.142411 BFGS: 460 09:49:44 -867.289843 0.143348 BFGS: 461 09:49:44 -867.290612 0.144252 BFGS: 462 09:49:44 -867.291406 0.145126 BFGS: 463 09:49:45 -867.292227 0.145967 BFGS: 464 09:49:45 -867.293077 0.146780 BFGS: 465 09:49:46 -867.293957 0.147561 BFGS: 466 09:49:46 -867.294870 0.148313 BFGS: 467 09:49:46 -867.295816 0.149034 BFGS: 468 09:49:47 -867.296798 0.149727 BFGS: 469 09:49:47 -867.297817 0.150390 BFGS: 470 09:49:48 -867.298873 0.151026 BFGS: 471 09:49:48 -867.299968 0.151632 BFGS: 472 09:49:49 -867.301103 0.152211 BFGS: 473 09:49:50 -867.302278 0.152762 BFGS: 474 09:49:50 -867.303495 0.153289 BFGS: 475 09:49:50 -867.304748 0.153821 BFGS: 476 09:49:51 -867.306008 0.154427 BFGS: 477 09:49:51 -867.307312 0.155120 BFGS: 478 09:49:52 -867.308857 0.155793 BFGS: 479 09:49:52 -867.310814 0.156470 BFGS: 480 09:49:53 -867.313348 0.157290 BFGS: 481 09:49:54 -867.316722 0.158532 BFGS: 482 09:49:54 -867.321470 0.160710 BFGS: 483 09:49:54 -867.328900 0.164939 BFGS: 484 09:49:55 -867.343481 0.222815 BFGS: 485 09:49:56 -867.390667 0.511182 BFGS: 486 09:49:56 -867.471502 0.847151 BFGS: 487 09:49:57 -867.502449 0.723810 BFGS: 488 09:49:57 -867.572171 0.286288 BFGS: 489 09:49:57 -867.595558 0.499321 BFGS: 490 09:49:58 -867.619892 0.409613 BFGS: 491 09:49:58 -867.640900 0.379898 BFGS: 492 09:49:59 -867.659215 0.271480 BFGS: 493 09:49:59 -867.674126 0.225985 BFGS: 494 09:50:00 -867.686763 0.157058 BFGS: 495 09:50:00 -867.697169 0.135988 BFGS: 496 09:50:00 -867.705858 0.123197 BFGS: 497 09:50:01 -867.713032 0.109565 BFGS: 498 09:50:01 -867.718998 0.095310 BFGS: 499 09:50:01 -867.723961 0.080481 BFGS: 500 09:50:02 -867.728165 0.066474 BFGS: 501 09:50:02 -867.730712 0.071914 BFGS: 502 09:50:03 -867.732905 0.072327 BFGS: 503 09:50:03 -867.733836 0.070059 BFGS: 504 09:50:04 -867.734344 0.074101 BFGS: 505 09:50:05 -867.734807 0.077883 BFGS: 506 09:50:06 -867.735316 0.079339 BFGS: 507 09:50:07 -867.735829 0.077509 BFGS: 508 09:50:07 -867.736506 0.079853 BFGS: 509 09:50:08 -867.737562 0.082963 BFGS: 510 09:50:08 -867.739206 0.082917 BFGS: 511 09:50:09 -867.741377 0.077170 BFGS: 512 09:50:09 -867.743994 0.067057 BFGS: 513 09:50:10 -867.746479 0.057959 BFGS: 514 09:50:10 -867.749202 0.053303 BFGS: 515 09:50:11 -867.752172 0.054302 BFGS: 516 09:50:11 -867.755322 0.053587 BFGS: 517 09:50:12 -867.758561 0.051512 BFGS: 518 09:50:12 -867.761793 0.050052 BFGS: 519 09:50:13 -867.764916 0.049044 BFGS: 520 09:50:13 -867.767723 0.047590 BFGS: 521 09:50:13 -867.770123 0.045763 BFGS: 522 09:50:14 -867.772119 0.043588 BFGS: 523 09:50:14 -867.773719 0.041081 BFGS: 524 09:50:14 -867.774948 0.044379 BFGS: 525 09:50:15 -867.775848 0.053886 BFGS: 526 09:50:15 -867.776495 0.062994 BFGS: 527 09:50:16 -867.777019 0.070778 BFGS: 528 09:50:17 -867.777611 0.075982 BFGS: 529 09:50:17 -867.778410 0.077531 BFGS: 530 09:50:17 -867.779459 0.074626 BFGS: 531 09:50:18 -867.780727 0.066335 BFGS: 532 09:50:18 -867.782099 0.051090 BFGS: 533 09:50:18 -867.783287 0.025225 BFGS: 534 09:50:19 -867.783641 0.012570 BFGS: 535 09:50:19 -867.783833 0.008908 BFGS: 536 09:50:20 -867.783923 0.005548 BFGS: 537 09:50:20 -867.783962 0.003422 BFGS: 538 09:50:21 -867.783984 0.002499 BFGS: 539 09:50:22 -867.783995 0.001998 BFGS: 540 09:50:22 -867.784000 0.001260 BFGS: 541 09:50:23 -867.784002 0.000497 BFGS: 542 09:50:23 -867.784002 0.000143 BFGS: 543 09:50:23 -867.784002 0.000066 BFGS: 544 09:50:24 -867.784002 0.000033 BFGS: 545 09:50:24 -867.784002 0.000016 BFGS: 546 09:50:24 -867.784002 0.000005 BFGS: 547 09:50:25 -867.784002 0.000004 BFGS: 548 09:50:25 -867.784002 0.000002 BFGS: 549 09:50:26 -867.784002 0.000001 BFGS: 550 09:50:26 -867.784002 0.000000 BFGS: 551 09:50:26 -867.784002 0.000000 BFGS: 552 09:50:27 -867.784002 0.000000 BFGS: 553 09:50:27 -867.784002 0.000000 BFGS: 554 09:50:27 -867.784002 0.000000 Minimization converged after 554 steps. Maximum force component: 5.060133891888715e-09 eV/Angstrom Maximum stress component: 1.5996358164560258e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[4.58453200e-37 5.89873222e-01 8.86838606e-02] [0.00000000e+00 4.10126778e-01 8.86838606e-02] [0.00000000e+00 5.89873222e-01 9.11316139e-01] [4.83128178e-36 4.10126778e-01 9.11316139e-01] [5.00000000e-01 8.98732216e-02 5.88683861e-01] [5.00000000e-01 9.10126778e-01 5.88683861e-01] [5.00000000e-01 8.98732216e-02 4.11316139e-01] [5.00000000e-01 9.10126778e-01 4.11316139e-01] [8.28230211e-01 9.22935870e-01 1.94349764e-16] [1.71769789e-01 7.70641300e-02 1.94349764e-16] [1.71769789e-01 9.22935870e-01 1.94349764e-16] [8.28230211e-01 7.70641300e-02 1.94349764e-16] [3.28230211e-01 4.22935870e-01 5.00000000e-01] [6.71769789e-01 5.77064130e-01 5.00000000e-01] [6.71769789e-01 4.22935870e-01 5.00000000e-01] [3.28230211e-01 5.77064130e-01 5.00000000e-01] [9.60225901e-01 0.00000000e+00 4.10545617e-01] [3.97740990e-02 0.00000000e+00 4.10545617e-01] [3.97740990e-02 0.00000000e+00 5.89454383e-01] [9.60225901e-01 0.00000000e+00 5.89454383e-01] [4.60225901e-01 5.00000000e-01 9.10545617e-01] [5.39774099e-01 5.00000000e-01 9.10545617e-01] [5.39774099e-01 5.00000000e-01 8.94543833e-02] [4.60225901e-01 5.00000000e-01 8.94543833e-02] [3.72071679e-01 4.21300188e-01 7.52205213e-01] [6.27928321e-01 5.78699812e-01 7.52205213e-01] [6.27928321e-01 4.21300188e-01 2.47794787e-01] [3.72071679e-01 5.78699812e-01 2.47794787e-01] [8.72071679e-01 9.21300188e-01 2.52205213e-01] [1.27928321e-01 7.86998117e-02 2.52205213e-01] [1.27928321e-01 9.21300188e-01 7.47794787e-01] [8.72071679e-01 7.86998117e-02 7.47794787e-01] [6.27928321e-01 5.78699812e-01 2.47794787e-01] [3.72071679e-01 4.21300188e-01 2.47794787e-01] [3.72071679e-01 5.78699812e-01 7.52205213e-01] [6.27928321e-01 4.21300188e-01 7.52205213e-01] [1.27928321e-01 7.86998117e-02 7.47794787e-01] [8.72071679e-01 9.21300188e-01 7.47794787e-01] [8.72071679e-01 7.86998117e-02 2.52205213e-01] [1.27928321e-01 9.21300188e-01 2.52205213e-01] [4.28261168e-01 3.71623469e-01 8.34792673e-01] [5.71738832e-01 6.28376531e-01 8.34792673e-01] [5.71738832e-01 3.71623469e-01 1.65207327e-01] [4.28261168e-01 6.28376531e-01 1.65207327e-01] [9.28261168e-01 8.71623469e-01 3.34792673e-01] [7.17388324e-02 1.28376531e-01 3.34792673e-01] [7.17388324e-02 8.71623469e-01 6.65207327e-01] [9.28261168e-01 1.28376531e-01 6.65207327e-01] [5.71738832e-01 6.28376531e-01 1.65207327e-01] [4.28261168e-01 3.71623469e-01 1.65207327e-01] [4.28261168e-01 6.28376531e-01 8.34792673e-01] [5.71738832e-01 3.71623469e-01 8.34792673e-01] [7.17388324e-02 1.28376531e-01 6.65207327e-01] [9.28261168e-01 8.71623469e-01 6.65207327e-01] [9.28261168e-01 1.28376531e-01 3.34792673e-01] [7.17388324e-02 8.71623469e-01 3.34792673e-01] [3.51195239e-01 3.43543870e-01 6.28629398e-01] [6.48804761e-01 6.56456130e-01 6.28629398e-01] [6.48804761e-01 3.43543870e-01 3.71370602e-01] [3.51195239e-01 6.56456130e-01 3.71370602e-01] [8.51195239e-01 8.43543870e-01 1.28629398e-01] [1.48804761e-01 1.56456130e-01 1.28629398e-01] [1.48804761e-01 8.43543870e-01 8.71370602e-01] [8.51195239e-01 1.56456130e-01 8.71370602e-01] [6.48804761e-01 6.56456130e-01 3.71370602e-01] [3.51195239e-01 3.43543870e-01 3.71370602e-01] [3.51195239e-01 6.56456130e-01 6.28629398e-01] [6.48804761e-01 3.43543870e-01 6.28629398e-01] [1.48804761e-01 1.56456130e-01 8.71370602e-01] [8.51195239e-01 8.43543870e-01 8.71370602e-01] [8.51195239e-01 1.56456130e-01 1.28629398e-01] [1.48804761e-01 8.43543870e-01 1.28629398e-01] [4.64898039e-01 2.51621948e-01 7.83501751e-01] [5.35101961e-01 7.48378052e-01 7.83501751e-01] [5.35101961e-01 2.51621948e-01 2.16498249e-01] [4.64898039e-01 7.48378052e-01 2.16498249e-01] [9.64898039e-01 7.51621948e-01 2.83501751e-01] [3.51019606e-02 2.48378052e-01 2.83501751e-01] [3.51019606e-02 7.51621948e-01 7.16498249e-01] [9.64898039e-01 2.48378052e-01 7.16498249e-01] [5.35101961e-01 7.48378052e-01 2.16498249e-01] [4.64898039e-01 2.51621948e-01 2.16498249e-01] [4.64898039e-01 7.48378052e-01 7.83501751e-01] [5.35101961e-01 2.51621948e-01 7.83501751e-01] [3.51019606e-02 2.48378052e-01 7.16498249e-01] [9.64898039e-01 7.51621948e-01 7.16498249e-01] [9.64898039e-01 2.48378052e-01 2.83501751e-01] [3.51019606e-02 7.51621948e-01 2.83501751e-01] [3.88395267e-01 2.16051859e-01 5.79229761e-01] [6.11604733e-01 7.83948141e-01 5.79229761e-01] [6.11604733e-01 2.16051859e-01 4.20770239e-01] [3.88395267e-01 7.83948141e-01 4.20770239e-01] [8.88395267e-01 7.16051859e-01 7.92297614e-02] [1.11604733e-01 2.83948141e-01 7.92297614e-02] [1.11604733e-01 7.16051859e-01 9.20770239e-01] [8.88395267e-01 2.83948141e-01 9.20770239e-01] [6.11604733e-01 7.83948141e-01 4.20770239e-01] [3.88395267e-01 2.16051859e-01 4.20770239e-01] [3.88395267e-01 7.83948141e-01 5.79229761e-01] [6.11604733e-01 2.16051859e-01 5.79229761e-01] [1.11604733e-01 2.83948141e-01 9.20770239e-01] [8.88395267e-01 7.16051859e-01 9.20770239e-01] [8.88395267e-01 2.83948141e-01 7.92297614e-02] [1.11604733e-01 7.16051859e-01 7.92297614e-02] [4.42437628e-01 1.66273562e-01 6.59822823e-01] [5.57562372e-01 8.33726438e-01 6.59822823e-01] [5.57562372e-01 1.66273562e-01 3.40177177e-01] [4.42437628e-01 8.33726438e-01 3.40177177e-01] [9.42437628e-01 6.66273562e-01 1.59822823e-01] [5.75623718e-02 3.33726438e-01 1.59822823e-01] [5.75623718e-02 6.66273562e-01 8.40177177e-01] [9.42437628e-01 3.33726438e-01 8.40177177e-01] [5.57562372e-01 8.33726438e-01 3.40177177e-01] [4.42437628e-01 1.66273562e-01 3.40177177e-01] [4.42437628e-01 8.33726438e-01 6.59822823e-01] [5.57562372e-01 1.66273562e-01 6.59822823e-01] [5.75623718e-02 3.33726438e-01 8.40177177e-01] [9.42437628e-01 6.66273562e-01 8.40177177e-01] [9.42437628e-01 3.33726438e-01 1.59822823e-01] [5.75623718e-02 6.66273562e-01 1.59822823e-01]] cellpar = Cell([[20.601479485326976, 0.0, 0.0], [0.0, 9.243456537897803, -1.1314039333862603e-33], [0.0, 2.267255330055924e-31, 9.296756931901141]]) forces = [[ 0.00000000e+00 -4.01228673e-10 -7.45758494e-11] [ 0.00000000e+00 4.01228673e-10 -7.45758494e-11] [ 0.00000000e+00 -4.01228673e-10 7.45758494e-11] [ 0.00000000e+00 4.01228673e-10 7.45758494e-11] [ 0.00000000e+00 -4.01228673e-10 -7.45758494e-11] [ 0.00000000e+00 4.01228673e-10 -7.45758494e-11] [ 0.00000000e+00 -4.01228673e-10 7.45758494e-11] [ 0.00000000e+00 4.01228673e-10 7.45758494e-11] [-4.81602531e-09 -1.37007648e-09 1.67698080e-43] [ 4.81602531e-09 1.37007648e-09 -1.67698080e-43] [ 4.81602531e-09 -1.37007648e-09 1.67698080e-43] [-4.81602531e-09 1.37007648e-09 -1.67698080e-43] [-4.81602531e-09 -1.37007648e-09 1.67698080e-43] [ 4.81602531e-09 1.37007648e-09 -1.67698080e-43] [ 4.81602531e-09 -1.37007648e-09 1.67698080e-43] [-4.81602531e-09 1.37007648e-09 -1.67698080e-43] [ 1.84572497e-09 -2.70189359e-41 -1.10789674e-09] [-1.84572497e-09 -2.70189359e-41 -1.10789674e-09] [-1.84572497e-09 2.70189359e-41 1.10789674e-09] [ 1.84572497e-09 2.70189359e-41 1.10789674e-09] [ 1.84572497e-09 -2.70189359e-41 -1.10789674e-09] [-1.84572497e-09 -2.70189359e-41 -1.10789674e-09] [-1.84572497e-09 2.70189359e-41 1.10789674e-09] [ 1.84572497e-09 2.70189359e-41 1.10789674e-09] [-8.41635796e-10 -3.72403517e-10 2.66752278e-09] [ 8.41635796e-10 3.72403517e-10 2.66752278e-09] [ 8.41635796e-10 -3.72403517e-10 -2.66752278e-09] [-8.41635796e-10 3.72403517e-10 -2.66752278e-09] [-8.41635796e-10 -3.72403517e-10 2.66752278e-09] [ 8.41635796e-10 3.72403517e-10 2.66752278e-09] [ 8.41635796e-10 -3.72403517e-10 -2.66752278e-09] [-8.41635796e-10 3.72403517e-10 -2.66752278e-09] [ 8.41635796e-10 3.72403517e-10 -2.66752278e-09] [-8.41635796e-10 -3.72403517e-10 -2.66752278e-09] [-8.41635796e-10 3.72403517e-10 2.66752278e-09] [ 8.41635796e-10 -3.72403517e-10 2.66752278e-09] [ 8.41635796e-10 3.72403517e-10 -2.66752278e-09] [-8.41635796e-10 -3.72403517e-10 -2.66752278e-09] [-8.41635796e-10 3.72403517e-10 2.66752278e-09] [ 8.41635796e-10 -3.72403517e-10 2.66752278e-09] [ 1.65911077e-09 -1.64194988e-09 1.82205362e-09] [-1.65911077e-09 1.64194988e-09 1.82205362e-09] [-1.65911077e-09 -1.64194988e-09 -1.82205362e-09] [ 1.65911077e-09 1.64194988e-09 -1.82205362e-09] [ 1.65911077e-09 -1.64194988e-09 1.82205362e-09] [-1.65911077e-09 1.64194988e-09 1.82205362e-09] [-1.65911077e-09 -1.64194988e-09 -1.82205362e-09] [ 1.65911077e-09 1.64194988e-09 -1.82205362e-09] [-1.65911077e-09 1.64194988e-09 -1.82205362e-09] [ 1.65911077e-09 -1.64194988e-09 -1.82205362e-09] [ 1.65911077e-09 1.64194988e-09 1.82205362e-09] [-1.65911077e-09 -1.64194988e-09 1.82205362e-09] [-1.65911077e-09 1.64194988e-09 -1.82205362e-09] [ 1.65911077e-09 -1.64194988e-09 -1.82205362e-09] [ 1.65911077e-09 1.64194988e-09 1.82205362e-09] [-1.65911077e-09 -1.64194988e-09 1.82205362e-09] [ 5.06013389e-09 3.25249860e-09 2.00350191e-09] [-5.06013389e-09 -3.25249860e-09 2.00350191e-09] [-5.06013389e-09 3.25249860e-09 -2.00350191e-09] [ 5.06013389e-09 -3.25249860e-09 -2.00350191e-09] [ 5.06013389e-09 3.25249860e-09 2.00350191e-09] [-5.06013389e-09 -3.25249860e-09 2.00350191e-09] [-5.06013389e-09 3.25249860e-09 -2.00350191e-09] [ 5.06013389e-09 -3.25249860e-09 -2.00350191e-09] [-5.06013389e-09 -3.25249860e-09 -2.00350191e-09] [ 5.06013389e-09 3.25249860e-09 -2.00350191e-09] [ 5.06013389e-09 -3.25249860e-09 2.00350191e-09] [-5.06013389e-09 3.25249860e-09 2.00350191e-09] [-5.06013389e-09 -3.25249860e-09 -2.00350191e-09] [ 5.06013389e-09 3.25249860e-09 -2.00350191e-09] [ 5.06013389e-09 -3.25249860e-09 2.00350191e-09] [-5.06013389e-09 3.25249860e-09 2.00350191e-09] [-1.40108139e-09 -3.94884227e-10 -2.02033751e-09] [ 1.40108139e-09 3.94884227e-10 -2.02033751e-09] [ 1.40108139e-09 -3.94884227e-10 2.02033751e-09] [-1.40108139e-09 3.94884227e-10 2.02033751e-09] [-1.40108139e-09 -3.94884227e-10 -2.02033751e-09] [ 1.40108139e-09 3.94884227e-10 -2.02033751e-09] [ 1.40108139e-09 -3.94884227e-10 2.02033751e-09] [-1.40108139e-09 3.94884227e-10 2.02033751e-09] [ 1.40108139e-09 3.94884227e-10 2.02033751e-09] [-1.40108139e-09 -3.94884227e-10 2.02033751e-09] [-1.40108139e-09 3.94884227e-10 -2.02033751e-09] [ 1.40108139e-09 -3.94884227e-10 -2.02033751e-09] [ 1.40108139e-09 3.94884227e-10 2.02033751e-09] [-1.40108139e-09 -3.94884227e-10 2.02033751e-09] [-1.40108139e-09 3.94884227e-10 -2.02033751e-09] [ 1.40108139e-09 -3.94884227e-10 -2.02033751e-09] [ 1.60857559e-10 1.21456836e-09 -1.60919332e-09] [-1.60857559e-10 -1.21456836e-09 -1.60919332e-09] [-1.60857559e-10 1.21456836e-09 1.60919332e-09] [ 1.60857559e-10 -1.21456836e-09 1.60919332e-09] [ 1.60857559e-10 1.21456836e-09 -1.60919332e-09] [-1.60857559e-10 -1.21456836e-09 -1.60919332e-09] [-1.60857559e-10 1.21456836e-09 1.60919332e-09] [ 1.60857559e-10 -1.21456836e-09 1.60919332e-09] [-1.60857559e-10 -1.21456836e-09 1.60919332e-09] [ 1.60857559e-10 1.21456836e-09 1.60919332e-09] [ 1.60857559e-10 -1.21456836e-09 -1.60919332e-09] [-1.60857559e-10 1.21456836e-09 -1.60919332e-09] [-1.60857559e-10 -1.21456836e-09 1.60919332e-09] [ 1.60857559e-10 1.21456836e-09 1.60919332e-09] [ 1.60857559e-10 -1.21456836e-09 -1.60919332e-09] [-1.60857559e-10 1.21456836e-09 -1.60919332e-09] [-1.39497036e-09 -1.05402412e-09 6.39792272e-10] [ 1.39497036e-09 1.05402412e-09 6.39792272e-10] [ 1.39497036e-09 -1.05402412e-09 -6.39792272e-10] [-1.39497036e-09 1.05402412e-09 -6.39792272e-10] [-1.39497036e-09 -1.05402412e-09 6.39792272e-10] [ 1.39497036e-09 1.05402412e-09 6.39792272e-10] [ 1.39497036e-09 -1.05402412e-09 -6.39792272e-10] [-1.39497036e-09 1.05402412e-09 -6.39792272e-10] [ 1.39497036e-09 1.05402412e-09 -6.39792272e-10] [-1.39497036e-09 -1.05402412e-09 -6.39792272e-10] [-1.39497036e-09 1.05402412e-09 6.39792272e-10] [ 1.39497036e-09 -1.05402412e-09 6.39792272e-10] [ 1.39497036e-09 1.05402412e-09 -6.39792272e-10] [-1.39497036e-09 -1.05402412e-09 -6.39792272e-10] [-1.39497036e-09 1.05402412e-09 6.39792272e-10] [ 1.39497036e-09 -1.05402412e-09 6.39792272e-10]] stress = [ 5.13662419e-11 -1.02112599e-10 -1.59963582e-10 -1.45596600e-42 0.00000000e+00 0.00000000e+00] energy per atom = -7.231533350569358 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0