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_002 ==== 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 16:03:38 -858.522468 1.950919 BFGS: 1 16:03:39 -860.098711 0.841213 BFGS: 2 16:03:39 -860.482092 0.769460 BFGS: 3 16:03:39 -860.673230 0.743789 BFGS: 4 16:03:39 -860.819536 0.714920 BFGS: 5 16:03:39 -860.888647 0.675595 BFGS: 6 16:03:39 -860.928499 0.647800 BFGS: 7 16:03:40 -860.991157 0.601028 BFGS: 8 16:03:40 -861.051123 0.588401 BFGS: 9 16:03:41 -861.110656 0.576301 BFGS: 10 16:03:41 -861.169744 0.563885 BFGS: 11 16:03:41 -861.227381 0.552089 BFGS: 12 16:03:41 -861.283340 0.540412 BFGS: 13 16:03:42 -861.337549 0.529398 BFGS: 14 16:03:42 -861.390243 0.518563 BFGS: 15 16:03:42 -861.441694 0.508310 BFGS: 16 16:03:43 -861.492200 0.498172 BFGS: 17 16:03:43 -861.542017 0.488495 BFGS: 18 16:03:43 -861.591361 0.478860 BFGS: 19 16:03:44 -861.640401 0.469572 BFGS: 20 16:03:44 -861.689262 0.460273 BFGS: 21 16:03:44 -861.738036 0.451232 BFGS: 22 16:03:45 -861.786788 0.442151 BFGS: 23 16:03:45 -861.835556 0.433263 BFGS: 24 16:03:45 -861.884364 0.424321 BFGS: 25 16:03:45 -861.933222 0.415526 BFGS: 26 16:03:45 -861.982129 0.406675 BFGS: 27 16:03:46 -862.031073 0.397937 BFGS: 28 16:03:46 -862.080041 0.389145 BFGS: 29 16:03:46 -862.129010 0.380442 BFGS: 30 16:03:46 -862.177955 0.371689 BFGS: 31 16:03:47 -862.226849 0.363004 BFGS: 32 16:03:47 -862.275664 0.354280 BFGS: 33 16:03:47 -862.324457 0.345629 BFGS: 34 16:03:48 -862.373234 0.336948 BFGS: 35 16:03:49 -862.421920 0.328317 BFGS: 36 16:03:50 -862.470477 0.320995 BFGS: 37 16:03:50 -862.518876 0.323510 BFGS: 38 16:03:51 -862.567090 0.325444 BFGS: 39 16:03:51 -862.615096 0.327051 BFGS: 40 16:03:52 -862.662870 0.328144 BFGS: 41 16:03:52 -862.710388 0.328939 BFGS: 42 16:03:53 -862.757620 0.329289 BFGS: 43 16:03:54 -862.804542 0.329370 BFGS: 44 16:03:54 -862.851128 0.329059 BFGS: 45 16:03:55 -862.897357 0.328502 BFGS: 46 16:03:55 -862.943207 0.327598 BFGS: 47 16:03:56 -862.988656 0.326472 BFGS: 48 16:03:56 -863.033685 0.325039 BFGS: 49 16:03:57 -863.078275 0.323403 BFGS: 50 16:03:57 -863.122406 0.321495 BFGS: 51 16:03:57 -863.166061 0.319403 BFGS: 52 16:03:58 -863.209223 0.317070 BFGS: 53 16:03:59 -863.251877 0.314569 BFGS: 54 16:03:59 -863.294005 0.311854 BFGS: 55 16:03:59 -863.335594 0.308986 BFGS: 56 16:04:00 -863.376629 0.305927 BFGS: 57 16:04:01 -863.417098 0.302730 BFGS: 58 16:04:01 -863.456987 0.299363 BFGS: 59 16:04:02 -863.496285 0.295871 BFGS: 60 16:04:02 -863.534981 0.292226 BFGS: 61 16:04:03 -863.573065 0.288469 BFGS: 62 16:04:04 -863.610526 0.284576 BFGS: 63 16:04:04 -863.647355 0.280582 BFGS: 64 16:04:05 -863.683545 0.276466 BFGS: 65 16:04:06 -863.719088 0.272259 BFGS: 66 16:04:07 -863.753976 0.267944 BFGS: 67 16:04:07 -863.788204 0.263548 BFGS: 68 16:04:09 -863.821766 0.259055 BFGS: 69 16:04:10 -863.854656 0.254490 BFGS: 70 16:04:11 -863.886871 0.252037 BFGS: 71 16:04:11 -863.918407 0.253071 BFGS: 72 16:04:12 -863.949259 0.254126 BFGS: 73 16:04:12 -863.979427 0.255203 BFGS: 74 16:04:13 -864.008907 0.256298 BFGS: 75 16:04:13 -864.037698 0.257411 BFGS: 76 16:04:13 -864.065800 0.258540 BFGS: 77 16:04:14 -864.093213 0.259684 BFGS: 78 16:04:14 -864.119935 0.260841 BFGS: 79 16:04:15 -864.145969 0.262009 BFGS: 80 16:04:15 -864.171316 0.263189 BFGS: 81 16:04:15 -864.195978 0.264398 BFGS: 82 16:04:16 -864.219972 0.265709 BFGS: 83 16:04:16 -864.243331 0.267211 BFGS: 84 16:04:17 -864.266103 0.268994 BFGS: 85 16:04:17 -864.288345 0.271142 BFGS: 86 16:04:17 -864.310121 0.273729 BFGS: 87 16:04:18 -864.331504 0.276812 BFGS: 88 16:04:18 -864.352573 0.280421 BFGS: 89 16:04:19 -864.373402 0.284544 BFGS: 90 16:04:19 -864.394056 0.289103 BFGS: 91 16:04:19 -864.414575 0.293936 BFGS: 92 16:04:20 -864.434959 0.298781 BFGS: 93 16:04:20 -864.455156 0.303272 BFGS: 94 16:04:20 -864.475056 0.306965 BFGS: 95 16:04:20 -864.494498 0.309387 BFGS: 96 16:04:21 -864.513292 0.310114 BFGS: 97 16:04:21 -864.531246 0.308842 BFGS: 98 16:04:22 -864.548194 0.305440 BFGS: 99 16:04:22 -864.564012 0.299973 BFGS: 100 16:04:23 -864.578623 0.292677 BFGS: 101 16:04:23 -864.591988 0.283915 BFGS: 102 16:04:23 -864.604166 0.277893 BFGS: 103 16:04:24 -864.615584 0.276336 BFGS: 104 16:04:24 -864.626426 0.276092 BFGS: 105 16:04:25 -864.636770 0.276659 BFGS: 106 16:04:26 -864.646639 0.277742 BFGS: 107 16:04:26 -864.656044 0.279169 BFGS: 108 16:04:27 -864.664995 0.280820 BFGS: 109 16:04:28 -864.673507 0.282620 BFGS: 110 16:04:28 -864.681592 0.284508 BFGS: 111 16:04:28 -864.689269 0.286447 BFGS: 112 16:04:29 -864.696558 0.288403 BFGS: 113 16:04:30 -864.703483 0.290357 BFGS: 114 16:04:31 -864.710069 0.292286 BFGS: 115 16:04:31 -864.716344 0.294179 BFGS: 116 16:04:32 -864.722341 0.296022 BFGS: 117 16:04:33 -864.728092 0.297808 BFGS: 118 16:04:33 -864.733632 0.299525 BFGS: 119 16:04:33 -864.738998 0.301172 BFGS: 120 16:04:33 -864.744228 0.302738 BFGS: 121 16:04:33 -864.749358 0.304224 BFGS: 122 16:04:34 -864.754426 0.305621 BFGS: 123 16:04:34 -864.759468 0.306932 BFGS: 124 16:04:35 -864.764519 0.308151 BFGS: 125 16:04:36 -864.769610 0.309281 BFGS: 126 16:04:37 -864.774772 0.310318 BFGS: 127 16:04:37 -864.780030 0.311269 BFGS: 128 16:04:38 -864.785408 0.312128 BFGS: 129 16:04:39 -864.790925 0.312904 BFGS: 130 16:04:40 -864.796599 0.313593 BFGS: 131 16:04:40 -864.802441 0.314204 BFGS: 132 16:04:41 -864.808464 0.314734 BFGS: 133 16:04:41 -864.814676 0.315192 BFGS: 134 16:04:41 -864.821082 0.315576 BFGS: 135 16:04:41 -864.827686 0.315893 BFGS: 136 16:04:41 -864.834491 0.316142 BFGS: 137 16:04:42 -864.841498 0.316331 BFGS: 138 16:04:42 -864.848707 0.316459 BFGS: 139 16:04:42 -864.856117 0.316532 BFGS: 140 16:04:42 -864.863725 0.316548 BFGS: 141 16:04:42 -864.871530 0.316516 BFGS: 142 16:04:43 -864.879528 0.316433 BFGS: 143 16:04:43 -864.887715 0.316304 BFGS: 144 16:04:44 -864.896089 0.316130 BFGS: 145 16:04:44 -864.904646 0.315915 BFGS: 146 16:04:44 -864.913380 0.315658 BFGS: 147 16:04:44 -864.922289 0.315364 BFGS: 148 16:04:45 -864.931367 0.315032 BFGS: 149 16:04:45 -864.940611 0.314666 BFGS: 150 16:04:46 -864.950017 0.314264 BFGS: 151 16:04:46 -864.959579 0.313832 BFGS: 152 16:04:46 -864.969294 0.313368 BFGS: 153 16:04:46 -864.979158 0.312875 BFGS: 154 16:04:47 -864.989166 0.312352 BFGS: 155 16:04:47 -864.999314 0.311804 BFGS: 156 16:04:47 -865.009599 0.311227 BFGS: 157 16:04:47 -865.020016 0.310627 BFGS: 158 16:04:47 -865.030562 0.310001 BFGS: 159 16:04:47 -865.041232 0.309353 BFGS: 160 16:04:48 -865.052023 0.308680 BFGS: 161 16:04:48 -865.062931 0.307988 BFGS: 162 16:04:48 -865.073953 0.307273 BFGS: 163 16:04:48 -865.085085 0.306538 BFGS: 164 16:04:48 -865.096323 0.305783 BFGS: 165 16:04:49 -865.107664 0.305011 BFGS: 166 16:04:49 -865.119105 0.304218 BFGS: 167 16:04:49 -865.130641 0.303409 BFGS: 168 16:04:50 -865.142271 0.302582 BFGS: 169 16:04:50 -865.153990 0.301739 BFGS: 170 16:04:50 -865.165796 0.300879 BFGS: 171 16:04:51 -865.177685 0.300004 BFGS: 172 16:04:51 -865.189654 0.299113 BFGS: 173 16:04:51 -865.201699 0.298209 BFGS: 174 16:04:51 -865.213819 0.297289 BFGS: 175 16:04:52 -865.226010 0.296357 BFGS: 176 16:04:52 -865.238268 0.295410 BFGS: 177 16:04:52 -865.250592 0.294452 BFGS: 178 16:04:52 -865.262977 0.293480 BFGS: 179 16:04:52 -865.275422 0.292497 BFGS: 180 16:04:52 -865.287922 0.291500 BFGS: 181 16:04:53 -865.300476 0.290574 BFGS: 182 16:04:53 -865.313080 0.289831 BFGS: 183 16:04:53 -865.325733 0.289071 BFGS: 184 16:04:53 -865.338430 0.288280 BFGS: 185 16:04:54 -865.351169 0.287473 BFGS: 186 16:04:54 -865.363947 0.286637 BFGS: 187 16:04:54 -865.376763 0.285785 BFGS: 188 16:04:54 -865.389612 0.284905 BFGS: 189 16:04:54 -865.402493 0.284011 BFGS: 190 16:04:55 -865.415403 0.283090 BFGS: 191 16:04:55 -865.428338 0.282155 BFGS: 192 16:04:55 -865.441298 0.281194 BFGS: 193 16:04:55 -865.454278 0.280221 BFGS: 194 16:04:55 -865.467277 0.279223 BFGS: 195 16:04:56 -865.480292 0.278213 BFGS: 196 16:04:56 -865.493320 0.277179 BFGS: 197 16:04:56 -865.506359 0.276135 BFGS: 198 16:04:56 -865.519408 0.275067 BFGS: 199 16:04:57 -865.532462 0.273990 BFGS: 200 16:04:57 -865.545520 0.272890 BFGS: 201 16:04:57 -865.558580 0.271782 BFGS: 202 16:04:58 -865.571639 0.270652 BFGS: 203 16:04:58 -865.584695 0.269515 BFGS: 204 16:04:58 -865.597746 0.268357 BFGS: 205 16:04:58 -865.610790 0.267192 BFGS: 206 16:04:58 -865.623824 0.266008 BFGS: 207 16:04:58 -865.636846 0.264817 BFGS: 208 16:04:58 -865.649855 0.263607 BFGS: 209 16:04:59 -865.662847 0.262393 BFGS: 210 16:04:59 -865.675822 0.261160 BFGS: 211 16:04:59 -865.688777 0.259922 BFGS: 212 16:04:59 -865.701710 0.258668 BFGS: 213 16:05:00 -865.714620 0.257410 BFGS: 214 16:05:00 -865.727504 0.256135 BFGS: 215 16:05:00 -865.740360 0.254857 BFGS: 216 16:05:01 -865.753187 0.253564 BFGS: 217 16:05:01 -865.765984 0.252268 BFGS: 218 16:05:01 -865.778747 0.250957 BFGS: 219 16:05:02 -865.791477 0.249646 BFGS: 220 16:05:02 -865.804170 0.248319 BFGS: 221 16:05:02 -865.816826 0.246992 BFGS: 222 16:05:02 -865.829443 0.245652 BFGS: 223 16:05:02 -865.842020 0.244311 BFGS: 224 16:05:02 -865.854554 0.242958 BFGS: 225 16:05:03 -865.867045 0.241604 BFGS: 226 16:05:03 -865.879489 0.240238 BFGS: 227 16:05:03 -865.891881 0.238872 BFGS: 228 16:05:03 -865.904212 0.237496 BFGS: 229 16:05:03 -865.916476 0.236125 BFGS: 230 16:05:03 -865.928660 0.234746 BFGS: 231 16:05:04 -865.940757 0.233376 BFGS: 232 16:05:04 -865.952754 0.232003 BFGS: 233 16:05:04 -865.964641 0.230749 BFGS: 234 16:05:04 -865.976409 0.229917 BFGS: 235 16:05:04 -865.988049 0.229155 BFGS: 236 16:05:04 -865.999552 0.228464 BFGS: 237 16:05:05 -866.010915 0.227847 BFGS: 238 16:05:05 -866.022136 0.227301 BFGS: 239 16:05:05 -866.033217 0.226822 BFGS: 240 16:05:05 -866.044172 0.226403 BFGS: 241 16:05:05 -866.055036 0.226031 BFGS: 242 16:05:06 -866.065749 0.225710 BFGS: 243 16:05:06 -866.076285 0.225441 BFGS: 244 16:05:06 -866.086624 0.225212 BFGS: 245 16:05:06 -866.096753 0.225015 BFGS: 246 16:05:06 -866.106651 0.224827 BFGS: 247 16:05:07 -866.116296 0.224629 BFGS: 248 16:05:07 -866.125640 0.224387 BFGS: 249 16:05:07 -866.134558 0.224082 BFGS: 250 16:05:07 -866.143511 0.223599 BFGS: 251 16:05:08 -866.152509 0.222884 BFGS: 252 16:05:08 -866.161550 0.221877 BFGS: 253 16:05:09 -866.170628 0.220518 BFGS: 254 16:05:09 -866.179732 0.218755 BFGS: 255 16:05:09 -866.188849 0.216536 BFGS: 256 16:05:09 -866.197962 0.213825 BFGS: 257 16:05:09 -866.207053 0.210590 BFGS: 258 16:05:09 -866.216104 0.206817 BFGS: 259 16:05:09 -866.225096 0.202502 BFGS: 260 16:05:09 -866.234011 0.197658 BFGS: 261 16:05:09 -866.242860 0.196613 BFGS: 262 16:05:09 -866.251588 0.195960 BFGS: 263 16:05:10 -866.260091 0.195456 BFGS: 264 16:05:10 -866.268424 0.195048 BFGS: 265 16:05:10 -866.276620 0.194707 BFGS: 266 16:05:10 -866.284703 0.194409 BFGS: 267 16:05:10 -866.292689 0.194143 BFGS: 268 16:05:11 -866.300594 0.193894 BFGS: 269 16:05:11 -866.308427 0.193657 BFGS: 270 16:05:11 -866.316199 0.193423 BFGS: 271 16:05:11 -866.323917 0.193192 BFGS: 272 16:05:11 -866.331588 0.192957 BFGS: 273 16:05:11 -866.339217 0.192718 BFGS: 274 16:05:12 -866.346810 0.192471 BFGS: 275 16:05:12 -866.354369 0.192217 BFGS: 276 16:05:12 -866.361899 0.191953 BFGS: 277 16:05:12 -866.369403 0.191680 BFGS: 278 16:05:13 -866.376884 0.191394 BFGS: 279 16:05:13 -866.384344 0.191098 BFGS: 280 16:05:13 -866.391785 0.190790 BFGS: 281 16:05:13 -866.399210 0.190470 BFGS: 282 16:05:13 -866.406621 0.190137 BFGS: 283 16:05:13 -866.414018 0.189792 BFGS: 284 16:05:14 -866.421404 0.189434 BFGS: 285 16:05:14 -866.428779 0.189063 BFGS: 286 16:05:14 -866.436145 0.188678 BFGS: 287 16:05:14 -866.443503 0.188280 BFGS: 288 16:05:14 -866.450855 0.187869 BFGS: 289 16:05:15 -866.458200 0.187444 BFGS: 290 16:05:15 -866.465540 0.187005 BFGS: 291 16:05:15 -866.472876 0.186553 BFGS: 292 16:05:15 -866.480208 0.186086 BFGS: 293 16:05:16 -866.487537 0.185606 BFGS: 294 16:05:16 -866.494863 0.185110 BFGS: 295 16:05:16 -866.502188 0.184602 BFGS: 296 16:05:16 -866.509512 0.184078 BFGS: 297 16:05:17 -866.516835 0.183540 BFGS: 298 16:05:17 -866.524157 0.182987 BFGS: 299 16:05:17 -866.531480 0.182420 BFGS: 300 16:05:17 -866.538803 0.181837 BFGS: 301 16:05:17 -866.546127 0.181240 BFGS: 302 16:05:18 -866.553453 0.180627 BFGS: 303 16:05:18 -866.560779 0.179999 BFGS: 304 16:05:18 -866.568108 0.179355 BFGS: 305 16:05:18 -866.575439 0.178696 BFGS: 306 16:05:18 -866.582772 0.178021 BFGS: 307 16:05:18 -866.590108 0.177330 BFGS: 308 16:05:18 -866.597446 0.176623 BFGS: 309 16:05:18 -866.604787 0.175899 BFGS: 310 16:05:18 -866.612132 0.175159 BFGS: 311 16:05:18 -866.619480 0.174403 BFGS: 312 16:05:19 -866.626831 0.173629 BFGS: 313 16:05:19 -866.634186 0.172838 BFGS: 314 16:05:19 -866.641545 0.172030 BFGS: 315 16:05:19 -866.648907 0.171204 BFGS: 316 16:05:20 -866.656274 0.170361 BFGS: 317 16:05:20 -866.663644 0.169499 BFGS: 318 16:05:20 -866.671018 0.168619 BFGS: 319 16:05:20 -866.678396 0.167721 BFGS: 320 16:05:20 -866.685778 0.166804 BFGS: 321 16:05:20 -866.693164 0.165868 BFGS: 322 16:05:21 -866.700555 0.164912 BFGS: 323 16:05:21 -866.707949 0.163937 BFGS: 324 16:05:21 -866.715347 0.162942 BFGS: 325 16:05:21 -866.722749 0.161927 BFGS: 326 16:05:21 -866.730154 0.160891 BFGS: 327 16:05:21 -866.737564 0.159834 BFGS: 328 16:05:22 -866.744976 0.158755 BFGS: 329 16:05:22 -866.752392 0.157656 BFGS: 330 16:05:22 -866.759812 0.156534 BFGS: 331 16:05:22 -866.767234 0.155390 BFGS: 332 16:05:22 -866.774659 0.154222 BFGS: 333 16:05:22 -866.782086 0.153032 BFGS: 334 16:05:23 -866.789516 0.151817 BFGS: 335 16:05:23 -866.796947 0.150580 BFGS: 336 16:05:23 -866.804380 0.149316 BFGS: 337 16:05:23 -866.811814 0.148029 BFGS: 338 16:05:23 -866.819249 0.146715 BFGS: 339 16:05:23 -866.826684 0.145376 BFGS: 340 16:05:24 -866.834119 0.144009 BFGS: 341 16:05:24 -866.841552 0.142616 BFGS: 342 16:05:24 -866.848985 0.141192 BFGS: 343 16:05:24 -866.856417 0.139737 BFGS: 344 16:05:24 -866.863847 0.138248 BFGS: 345 16:05:24 -866.871275 0.136724 BFGS: 346 16:05:24 -866.878703 0.135161 BFGS: 347 16:05:25 -866.886130 0.133559 BFGS: 348 16:05:25 -866.893558 0.131914 BFGS: 349 16:05:25 -866.900986 0.130226 BFGS: 350 16:05:25 -866.908415 0.128492 BFGS: 351 16:05:25 -866.915847 0.126710 BFGS: 352 16:05:26 -866.923282 0.124877 BFGS: 353 16:05:26 -866.930721 0.122993 BFGS: 354 16:05:26 -866.938166 0.121054 BFGS: 355 16:05:26 -866.945616 0.119060 BFGS: 356 16:05:26 -866.953073 0.117007 BFGS: 357 16:05:26 -866.960538 0.114895 BFGS: 358 16:05:26 -866.968010 0.112720 BFGS: 359 16:05:27 -866.975492 0.110481 BFGS: 360 16:05:27 -866.982982 0.108174 BFGS: 361 16:05:27 -866.990480 0.107570 BFGS: 362 16:05:27 -866.997987 0.107075 BFGS: 363 16:05:29 -867.005500 0.106593 BFGS: 364 16:05:29 -867.013019 0.106120 BFGS: 365 16:05:29 -867.020541 0.105654 BFGS: 366 16:05:30 -867.028064 0.105191 BFGS: 367 16:05:30 -867.035582 0.104727 BFGS: 368 16:05:30 -867.043093 0.104258 BFGS: 369 16:05:30 -867.050589 0.103780 BFGS: 370 16:05:30 -867.058066 0.103289 BFGS: 371 16:05:31 -867.065514 0.102781 BFGS: 372 16:05:31 -867.072926 0.102253 BFGS: 373 16:05:31 -867.080290 0.101702 BFGS: 374 16:05:31 -867.087599 0.101125 BFGS: 375 16:05:31 -867.094838 0.100520 BFGS: 376 16:05:31 -867.101997 0.099884 BFGS: 377 16:05:32 -867.109063 0.099218 BFGS: 378 16:05:32 -867.116024 0.098520 BFGS: 379 16:05:32 -867.122867 0.097788 BFGS: 380 16:05:32 -867.129581 0.097021 BFGS: 381 16:05:32 -867.136152 0.096218 BFGS: 382 16:05:33 -867.142571 0.095374 BFGS: 383 16:05:33 -867.148827 0.094488 BFGS: 384 16:05:33 -867.154913 0.093552 BFGS: 385 16:05:33 -867.160820 0.092562 BFGS: 386 16:05:33 -867.166543 0.091510 BFGS: 387 16:05:33 -867.172076 0.090386 BFGS: 388 16:05:33 -867.177417 0.089180 BFGS: 389 16:05:33 -867.182562 0.087881 BFGS: 390 16:05:34 -867.187510 0.086474 BFGS: 391 16:05:34 -867.192259 0.084945 BFGS: 392 16:05:34 -867.196809 0.083276 BFGS: 393 16:05:34 -867.201157 0.081450 BFGS: 394 16:05:34 -867.205304 0.079447 BFGS: 395 16:05:35 -867.209246 0.077246 BFGS: 396 16:05:35 -867.212983 0.074825 BFGS: 397 16:05:35 -867.216509 0.072162 BFGS: 398 16:05:35 -867.219822 0.069234 BFGS: 399 16:05:36 -867.222916 0.066020 BFGS: 400 16:05:36 -867.225801 0.063595 BFGS: 401 16:05:36 -867.228530 0.062140 BFGS: 402 16:05:36 -867.231108 0.060735 BFGS: 403 16:05:36 -867.233553 0.059378 BFGS: 404 16:05:37 -867.235877 0.058051 BFGS: 405 16:05:37 -867.238089 0.056770 BFGS: 406 16:05:37 -867.240195 0.055518 BFGS: 407 16:05:37 -867.242200 0.054315 BFGS: 408 16:05:37 -867.244109 0.053142 BFGS: 409 16:05:38 -867.245928 0.052021 BFGS: 410 16:05:38 -867.247658 0.052257 BFGS: 411 16:05:38 -867.249305 0.054665 BFGS: 412 16:05:38 -867.250871 0.057128 BFGS: 413 16:05:38 -867.252362 0.059563 BFGS: 414 16:05:38 -867.253780 0.062054 BFGS: 415 16:05:38 -867.255131 0.064505 BFGS: 416 16:05:39 -867.256417 0.067009 BFGS: 417 16:05:39 -867.257645 0.069458 BFGS: 418 16:05:39 -867.258815 0.071957 BFGS: 419 16:05:39 -867.259937 0.074385 BFGS: 420 16:05:39 -867.261009 0.076859 BFGS: 421 16:05:40 -867.262041 0.079248 BFGS: 422 16:05:40 -867.263029 0.081679 BFGS: 423 16:05:40 -867.263985 0.084013 BFGS: 424 16:05:40 -867.264903 0.086383 BFGS: 425 16:05:40 -867.265796 0.088649 BFGS: 426 16:05:41 -867.266656 0.090945 BFGS: 427 16:05:41 -867.267496 0.093134 BFGS: 428 16:05:41 -867.268307 0.095347 BFGS: 429 16:05:41 -867.269102 0.097453 BFGS: 430 16:05:41 -867.269872 0.099577 BFGS: 431 16:05:41 -867.270629 0.101598 BFGS: 432 16:05:42 -867.271365 0.103630 BFGS: 433 16:05:42 -867.272090 0.105566 BFGS: 434 16:05:42 -867.272796 0.107505 BFGS: 435 16:05:42 -867.273493 0.109357 BFGS: 436 16:05:43 -867.274175 0.111204 BFGS: 437 16:05:43 -867.274850 0.112972 BFGS: 438 16:05:43 -867.275511 0.114730 BFGS: 439 16:05:43 -867.276167 0.116416 BFGS: 440 16:05:43 -867.276812 0.118087 BFGS: 441 16:05:44 -867.277453 0.119694 BFGS: 442 16:05:44 -867.278085 0.121281 BFGS: 443 16:05:44 -867.278715 0.122809 BFGS: 444 16:05:44 -867.279339 0.124315 BFGS: 445 16:05:44 -867.279962 0.125767 BFGS: 446 16:05:44 -867.280582 0.127195 BFGS: 447 16:05:45 -867.281203 0.128572 BFGS: 448 16:05:45 -867.281823 0.129924 BFGS: 449 16:05:45 -867.282445 0.131228 BFGS: 450 16:05:46 -867.283070 0.132506 BFGS: 451 16:05:46 -867.283700 0.133740 BFGS: 452 16:05:46 -867.284336 0.134946 BFGS: 453 16:05:46 -867.284980 0.136110 BFGS: 454 16:05:47 -867.285632 0.137246 BFGS: 455 16:05:47 -867.286296 0.138343 BFGS: 456 16:05:47 -867.286972 0.139411 BFGS: 457 16:05:48 -867.287663 0.140443 BFGS: 458 16:05:48 -867.288370 0.141444 BFGS: 459 16:05:48 -867.289096 0.142411 BFGS: 460 16:05:48 -867.289843 0.143348 BFGS: 461 16:05:50 -867.290612 0.144252 BFGS: 462 16:05:50 -867.291406 0.145126 BFGS: 463 16:05:50 -867.292227 0.145967 BFGS: 464 16:05:51 -867.293077 0.146780 BFGS: 465 16:05:51 -867.293957 0.147561 BFGS: 466 16:05:51 -867.294870 0.148313 BFGS: 467 16:05:51 -867.295816 0.149034 BFGS: 468 16:05:52 -867.296798 0.149727 BFGS: 469 16:05:52 -867.297817 0.150390 BFGS: 470 16:05:52 -867.298873 0.151026 BFGS: 471 16:05:53 -867.299968 0.151632 BFGS: 472 16:05:53 -867.301103 0.152211 BFGS: 473 16:05:53 -867.302278 0.152762 BFGS: 474 16:05:53 -867.303495 0.153289 BFGS: 475 16:05:53 -867.304748 0.153821 BFGS: 476 16:05:54 -867.306008 0.154427 BFGS: 477 16:05:54 -867.307312 0.155120 BFGS: 478 16:05:54 -867.308857 0.155793 BFGS: 479 16:05:54 -867.310814 0.156470 BFGS: 480 16:05:54 -867.313348 0.157290 BFGS: 481 16:05:54 -867.316722 0.158532 BFGS: 482 16:05:54 -867.321470 0.160710 BFGS: 483 16:05:55 -867.328900 0.164939 BFGS: 484 16:05:55 -867.343481 0.222815 BFGS: 485 16:05:55 -867.390667 0.511182 BFGS: 486 16:05:56 -867.471502 0.847152 BFGS: 487 16:05:56 -867.502449 0.723810 BFGS: 488 16:05:56 -867.572171 0.286288 BFGS: 489 16:05:56 -867.595558 0.499320 BFGS: 490 16:05:56 -867.619892 0.409613 BFGS: 491 16:05:56 -867.640900 0.379898 BFGS: 492 16:05:57 -867.659215 0.271480 BFGS: 493 16:05:57 -867.674126 0.225985 BFGS: 494 16:05:57 -867.686763 0.157058 BFGS: 495 16:05:57 -867.697169 0.135988 BFGS: 496 16:05:58 -867.705858 0.123197 BFGS: 497 16:05:58 -867.713032 0.109565 BFGS: 498 16:05:58 -867.718998 0.095310 BFGS: 499 16:05:58 -867.723961 0.080481 BFGS: 500 16:05:58 -867.728165 0.066474 BFGS: 501 16:05:58 -867.730712 0.071914 BFGS: 502 16:05:59 -867.732905 0.072327 BFGS: 503 16:05:59 -867.733836 0.070059 BFGS: 504 16:05:59 -867.734344 0.074101 BFGS: 505 16:05:59 -867.734807 0.077883 BFGS: 506 16:05:59 -867.735316 0.079339 BFGS: 507 16:05:59 -867.735829 0.077509 BFGS: 508 16:06:00 -867.736506 0.079853 BFGS: 509 16:06:00 -867.737562 0.082963 BFGS: 510 16:06:00 -867.739206 0.082917 BFGS: 511 16:06:00 -867.741377 0.077170 BFGS: 512 16:06:00 -867.743994 0.067057 BFGS: 513 16:06:00 -867.746479 0.057959 BFGS: 514 16:06:00 -867.749202 0.053303 BFGS: 515 16:06:01 -867.752172 0.054302 BFGS: 516 16:06:01 -867.755322 0.053587 BFGS: 517 16:06:01 -867.758561 0.051512 BFGS: 518 16:06:01 -867.761793 0.050052 BFGS: 519 16:06:02 -867.764916 0.049044 BFGS: 520 16:06:02 -867.767723 0.047590 BFGS: 521 16:06:02 -867.770123 0.045763 BFGS: 522 16:06:02 -867.772119 0.043588 BFGS: 523 16:06:02 -867.773719 0.041081 BFGS: 524 16:06:03 -867.774948 0.044379 BFGS: 525 16:06:03 -867.775848 0.053887 BFGS: 526 16:06:03 -867.776495 0.062995 BFGS: 527 16:06:03 -867.777019 0.070778 BFGS: 528 16:06:03 -867.777611 0.075982 BFGS: 529 16:06:03 -867.778410 0.077530 BFGS: 530 16:06:03 -867.779459 0.074626 BFGS: 531 16:06:03 -867.780727 0.066334 BFGS: 532 16:06:04 -867.782099 0.051089 BFGS: 533 16:06:04 -867.783287 0.025224 BFGS: 534 16:06:04 -867.783641 0.012570 BFGS: 535 16:06:04 -867.783833 0.008908 BFGS: 536 16:06:05 -867.783923 0.005548 BFGS: 537 16:06:05 -867.783962 0.003422 BFGS: 538 16:06:05 -867.783984 0.002499 BFGS: 539 16:06:05 -867.783995 0.001998 BFGS: 540 16:06:05 -867.784000 0.001260 BFGS: 541 16:06:05 -867.784002 0.000497 BFGS: 542 16:06:05 -867.784002 0.000143 BFGS: 543 16:06:06 -867.784002 0.000066 BFGS: 544 16:06:06 -867.784002 0.000033 BFGS: 545 16:06:06 -867.784002 0.000016 BFGS: 546 16:06:06 -867.784002 0.000005 BFGS: 547 16:06:07 -867.784002 0.000004 BFGS: 548 16:06:07 -867.784002 0.000002 BFGS: 549 16:06:07 -867.784002 0.000001 BFGS: 550 16:06:07 -867.784002 0.000000 BFGS: 551 16:06:08 -867.784002 0.000000 BFGS: 552 16:06:08 -867.784002 0.000000 BFGS: 553 16:06:09 -867.784002 0.000000 BFGS: 554 16:06:09 -867.784002 0.000000 Minimization converged after 554 steps. Maximum force component: 5.059917435932638e-09 eV/Angstrom Maximum stress component: 1.5996069040954297e-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 = [[0.00000000e+00 5.89873222e-01 8.86838606e-02] [0.00000000e+00 4.10126778e-01 8.86838606e-02] [2.67822796e-35 5.89873222e-01 9.11316139e-01] [4.11092415e-35 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] [3.97740991e-02 0.00000000e+00 4.10545617e-01] [3.97740991e-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] [3.72071678e-01 4.21300188e-01 7.52205213e-01] [6.27928322e-01 5.78699812e-01 7.52205213e-01] [6.27928322e-01 4.21300188e-01 2.47794787e-01] [3.72071678e-01 5.78699812e-01 2.47794787e-01] [8.72071678e-01 9.21300188e-01 2.52205213e-01] [1.27928322e-01 7.86998117e-02 2.52205213e-01] [1.27928322e-01 9.21300188e-01 7.47794787e-01] [8.72071678e-01 7.86998117e-02 7.47794787e-01] [6.27928322e-01 5.78699812e-01 2.47794787e-01] [3.72071678e-01 4.21300188e-01 2.47794787e-01] [3.72071678e-01 5.78699812e-01 7.52205213e-01] [6.27928322e-01 4.21300188e-01 7.52205213e-01] [1.27928322e-01 7.86998117e-02 7.47794787e-01] [8.72071678e-01 9.21300188e-01 7.47794787e-01] [8.72071678e-01 7.86998117e-02 2.52205213e-01] [1.27928322e-01 9.21300188e-01 2.52205213e-01] [4.28261167e-01 3.71623469e-01 8.34792673e-01] [5.71738833e-01 6.28376531e-01 8.34792673e-01] [5.71738833e-01 3.71623469e-01 1.65207327e-01] [4.28261167e-01 6.28376531e-01 1.65207327e-01] [9.28261167e-01 8.71623469e-01 3.34792673e-01] [7.17388327e-02 1.28376531e-01 3.34792673e-01] [7.17388327e-02 8.71623469e-01 6.65207327e-01] [9.28261167e-01 1.28376531e-01 6.65207327e-01] [5.71738833e-01 6.28376531e-01 1.65207327e-01] [4.28261167e-01 3.71623469e-01 1.65207327e-01] [4.28261167e-01 6.28376531e-01 8.34792673e-01] [5.71738833e-01 3.71623469e-01 8.34792673e-01] [7.17388327e-02 1.28376531e-01 6.65207327e-01] [9.28261167e-01 8.71623469e-01 6.65207327e-01] [9.28261167e-01 1.28376531e-01 3.34792673e-01] [7.17388327e-02 8.71623469e-01 3.34792673e-01] [3.51195238e-01 3.43543870e-01 6.28629398e-01] [6.48804762e-01 6.56456130e-01 6.28629398e-01] [6.48804762e-01 3.43543870e-01 3.71370602e-01] [3.51195238e-01 6.56456130e-01 3.71370602e-01] [8.51195238e-01 8.43543870e-01 1.28629398e-01] [1.48804762e-01 1.56456130e-01 1.28629398e-01] [1.48804762e-01 8.43543870e-01 8.71370602e-01] [8.51195238e-01 1.56456130e-01 8.71370602e-01] [6.48804762e-01 6.56456130e-01 3.71370602e-01] [3.51195238e-01 3.43543870e-01 3.71370602e-01] [3.51195238e-01 6.56456130e-01 6.28629398e-01] [6.48804762e-01 3.43543870e-01 6.28629398e-01] [1.48804762e-01 1.56456130e-01 8.71370602e-01] [8.51195238e-01 8.43543870e-01 8.71370602e-01] [8.51195238e-01 1.56456130e-01 1.28629398e-01] [1.48804762e-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] [3.51019607e-02 2.48378052e-01 2.83501751e-01] [3.51019607e-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] [3.51019607e-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] [3.51019607e-02 7.51621948e-01 2.83501751e-01] [3.88395266e-01 2.16051859e-01 5.79229761e-01] [6.11604734e-01 7.83948141e-01 5.79229761e-01] [6.11604734e-01 2.16051859e-01 4.20770239e-01] [3.88395266e-01 7.83948141e-01 4.20770239e-01] [8.88395266e-01 7.16051859e-01 7.92297614e-02] [1.11604734e-01 2.83948141e-01 7.92297614e-02] [1.11604734e-01 7.16051859e-01 9.20770239e-01] [8.88395266e-01 2.83948141e-01 9.20770239e-01] [6.11604734e-01 7.83948141e-01 4.20770239e-01] [3.88395266e-01 2.16051859e-01 4.20770239e-01] [3.88395266e-01 7.83948141e-01 5.79229761e-01] [6.11604734e-01 2.16051859e-01 5.79229761e-01] [1.11604734e-01 2.83948141e-01 9.20770239e-01] [8.88395266e-01 7.16051859e-01 9.20770239e-01] [8.88395266e-01 2.83948141e-01 7.92297614e-02] [1.11604734e-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] [5.75623720e-02 3.33726438e-01 1.59822823e-01] [5.75623720e-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] [5.75623720e-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] [5.75623720e-02 6.66273562e-01 1.59822823e-01]] cellpar = Cell([[20.60147941986086, 0.0, 0.0], [0.0, 9.243456537897815, -1.1308763409000567e-33], [0.0, 2.267261754757471e-31, 9.296756931901175]]) forces = [[ 0.00000000e+00 -4.01150387e-10 -7.43932281e-11] [ 0.00000000e+00 4.01150387e-10 -7.43932281e-11] [ 0.00000000e+00 -4.01150387e-10 7.43932281e-11] [ 0.00000000e+00 4.01150387e-10 7.43932281e-11] [ 0.00000000e+00 -4.01150387e-10 -7.43932281e-11] [ 0.00000000e+00 4.01150387e-10 -7.43932281e-11] [ 0.00000000e+00 -4.01150387e-10 7.43932281e-11] [ 0.00000000e+00 4.01150387e-10 7.43932281e-11] [-4.81598765e-09 -1.37031173e-09 1.67648662e-43] [ 4.81598765e-09 1.37031173e-09 -1.67648662e-43] [ 4.81598765e-09 -1.37031173e-09 1.67648662e-43] [-4.81598765e-09 1.37031173e-09 -1.67648662e-43] [-4.81598765e-09 -1.37031173e-09 1.67648662e-43] [ 4.81598765e-09 1.37031173e-09 -1.67648662e-43] [ 4.81598765e-09 -1.37031173e-09 1.67648662e-43] [-4.81598765e-09 1.37031173e-09 -1.67648662e-43] [ 1.84578798e-09 -2.70162946e-41 -1.10778530e-09] [-1.84578798e-09 -2.70162946e-41 -1.10778530e-09] [-1.84578798e-09 2.70162946e-41 1.10778530e-09] [ 1.84578798e-09 2.70162946e-41 1.10778530e-09] [ 1.84578798e-09 -2.70162946e-41 -1.10778530e-09] [-1.84578798e-09 -2.70162946e-41 -1.10778530e-09] [-1.84578798e-09 2.70162946e-41 1.10778530e-09] [ 1.84578798e-09 2.70162946e-41 1.10778530e-09] [-8.41668678e-10 -3.72428663e-10 2.66730526e-09] [ 8.41668678e-10 3.72428663e-10 2.66730526e-09] [ 8.41668678e-10 -3.72428663e-10 -2.66730526e-09] [-8.41668678e-10 3.72428663e-10 -2.66730526e-09] [-8.41668678e-10 -3.72428663e-10 2.66730526e-09] [ 8.41668678e-10 3.72428663e-10 2.66730526e-09] [ 8.41668678e-10 -3.72428663e-10 -2.66730526e-09] [-8.41668678e-10 3.72428663e-10 -2.66730526e-09] [ 8.41668678e-10 3.72428663e-10 -2.66730526e-09] [-8.41668678e-10 -3.72428663e-10 -2.66730526e-09] [-8.41668678e-10 3.72428663e-10 2.66730526e-09] [ 8.41668678e-10 -3.72428663e-10 2.66730526e-09] [ 8.41668678e-10 3.72428663e-10 -2.66730526e-09] [-8.41668678e-10 -3.72428663e-10 -2.66730526e-09] [-8.41668678e-10 3.72428663e-10 2.66730526e-09] [ 8.41668678e-10 -3.72428663e-10 2.66730526e-09] [ 1.65901649e-09 -1.64210319e-09 1.82202993e-09] [-1.65901649e-09 1.64210319e-09 1.82202993e-09] [-1.65901649e-09 -1.64210319e-09 -1.82202993e-09] [ 1.65901649e-09 1.64210319e-09 -1.82202993e-09] [ 1.65901649e-09 -1.64210319e-09 1.82202993e-09] [-1.65901649e-09 1.64210319e-09 1.82202993e-09] [-1.65901649e-09 -1.64210319e-09 -1.82202993e-09] [ 1.65901649e-09 1.64210319e-09 -1.82202993e-09] [-1.65901649e-09 1.64210319e-09 -1.82202993e-09] [ 1.65901649e-09 -1.64210319e-09 -1.82202993e-09] [ 1.65901649e-09 1.64210319e-09 1.82202993e-09] [-1.65901649e-09 -1.64210319e-09 1.82202993e-09] [-1.65901649e-09 1.64210319e-09 -1.82202993e-09] [ 1.65901649e-09 -1.64210319e-09 -1.82202993e-09] [ 1.65901649e-09 1.64210319e-09 1.82202993e-09] [-1.65901649e-09 -1.64210319e-09 1.82202993e-09] [ 5.05991744e-09 3.25251656e-09 2.00353300e-09] [-5.05991744e-09 -3.25251656e-09 2.00353300e-09] [-5.05991744e-09 3.25251656e-09 -2.00353300e-09] [ 5.05991744e-09 -3.25251656e-09 -2.00353300e-09] [ 5.05991744e-09 3.25251656e-09 2.00353300e-09] [-5.05991744e-09 -3.25251656e-09 2.00353300e-09] [-5.05991744e-09 3.25251656e-09 -2.00353300e-09] [ 5.05991744e-09 -3.25251656e-09 -2.00353300e-09] [-5.05991744e-09 -3.25251656e-09 -2.00353300e-09] [ 5.05991744e-09 3.25251656e-09 -2.00353300e-09] [ 5.05991744e-09 -3.25251656e-09 2.00353300e-09] [-5.05991744e-09 3.25251656e-09 2.00353300e-09] [-5.05991744e-09 -3.25251656e-09 -2.00353300e-09] [ 5.05991744e-09 3.25251656e-09 -2.00353300e-09] [ 5.05991744e-09 -3.25251656e-09 2.00353300e-09] [-5.05991744e-09 3.25251656e-09 2.00353300e-09] [-1.40117138e-09 -3.94756133e-10 -2.02014579e-09] [ 1.40117138e-09 3.94756133e-10 -2.02014579e-09] [ 1.40117138e-09 -3.94756133e-10 2.02014579e-09] [-1.40117138e-09 3.94756133e-10 2.02014579e-09] [-1.40117138e-09 -3.94756133e-10 -2.02014579e-09] [ 1.40117138e-09 3.94756133e-10 -2.02014579e-09] [ 1.40117138e-09 -3.94756133e-10 2.02014579e-09] [-1.40117138e-09 3.94756133e-10 2.02014579e-09] [ 1.40117138e-09 3.94756133e-10 2.02014579e-09] [-1.40117138e-09 -3.94756133e-10 2.02014579e-09] [-1.40117138e-09 3.94756133e-10 -2.02014579e-09] [ 1.40117138e-09 -3.94756133e-10 -2.02014579e-09] [ 1.40117138e-09 3.94756133e-10 2.02014579e-09] [-1.40117138e-09 -3.94756133e-10 2.02014579e-09] [-1.40117138e-09 3.94756133e-10 -2.02014579e-09] [ 1.40117138e-09 -3.94756133e-10 -2.02014579e-09] [ 1.60807952e-10 1.21460508e-09 -1.60897718e-09] [-1.60807952e-10 -1.21460508e-09 -1.60897718e-09] [-1.60807952e-10 1.21460508e-09 1.60897718e-09] [ 1.60807952e-10 -1.21460508e-09 1.60897718e-09] [ 1.60807952e-10 1.21460508e-09 -1.60897718e-09] [-1.60807952e-10 -1.21460508e-09 -1.60897718e-09] [-1.60807952e-10 1.21460508e-09 1.60897718e-09] [ 1.60807952e-10 -1.21460508e-09 1.60897718e-09] [-1.60807952e-10 -1.21460508e-09 1.60897718e-09] [ 1.60807952e-10 1.21460508e-09 1.60897718e-09] [ 1.60807952e-10 -1.21460508e-09 -1.60897718e-09] [-1.60807952e-10 1.21460508e-09 -1.60897718e-09] [-1.60807952e-10 -1.21460508e-09 1.60897718e-09] [ 1.60807952e-10 1.21460508e-09 1.60897718e-09] [ 1.60807952e-10 -1.21460508e-09 -1.60897718e-09] [-1.60807952e-10 1.21460508e-09 -1.60897718e-09] [-1.39511657e-09 -1.05416043e-09 6.39644163e-10] [ 1.39511657e-09 1.05416043e-09 6.39644163e-10] [ 1.39511657e-09 -1.05416043e-09 -6.39644163e-10] [-1.39511657e-09 1.05416043e-09 -6.39644163e-10] [-1.39511657e-09 -1.05416043e-09 6.39644163e-10] [ 1.39511657e-09 1.05416043e-09 6.39644163e-10] [ 1.39511657e-09 -1.05416043e-09 -6.39644163e-10] [-1.39511657e-09 1.05416043e-09 -6.39644163e-10] [ 1.39511657e-09 1.05416043e-09 -6.39644163e-10] [-1.39511657e-09 -1.05416043e-09 -6.39644163e-10] [-1.39511657e-09 1.05416043e-09 6.39644163e-10] [ 1.39511657e-09 -1.05416043e-09 6.39644163e-10] [ 1.39511657e-09 1.05416043e-09 -6.39644163e-10] [-1.39511657e-09 -1.05416043e-09 -6.39644163e-10] [-1.39511657e-09 1.05416043e-09 6.39644163e-10] [ 1.39511657e-09 -1.05416043e-09 6.39644163e-10]] stress = [ 5.13558029e-11 -1.02111720e-10 -1.59960690e-10 -1.45592022e-42 0.00000000e+00 0.00000000e+00] energy per atom = -7.2315333505693555 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0