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: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== 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 08:45:17 280.149743 12.607135 BFGS: 1 08:45:18 53.377353 9.945423 BFGS: 2 08:45:18 -74.653497 7.967132 BFGS: 3 08:45:18 -199.940294 8.411110 BFGS: 4 08:45:19 -374.704593 8.542328 BFGS: 5 08:45:20 -264.348392 6.577277 BFGS: 6 08:45:21 -374.744589 6.457182 BFGS: 7 08:45:21 -385.035225 6.134145 BFGS: 8 08:45:22 -393.817659 6.095364 BFGS: 9 08:45:22 -401.452565 5.824033 BFGS: 10 08:45:23 -460.645021 6.253919 BFGS: 11 08:45:23 -526.156176 4.296347 BFGS: 12 08:45:25 -415.927004 6.305671 BFGS: 13 08:45:27 -410.335923 6.248533 BFGS: 14 08:45:30 -415.415069 6.737274 BFGS: 15 08:45:34 -419.241369 7.346518 BFGS: 16 08:45:37 -431.784387 7.544541 BFGS: 17 08:45:39 -441.960442 8.014349 BFGS: 18 08:45:42 -418.567810 8.426142 BFGS: 19 08:45:44 -416.414135 7.219045 BFGS: 20 08:45:46 -419.696773 6.895862 BFGS: 21 08:45:50 -448.335720 6.514757 BFGS: 22 08:45:53 -425.321609 6.141765 BFGS: 23 08:45:57 -375.897795 7.781348 BFGS: 24 08:45:58 -383.835473 7.387276 BFGS: 25 08:46:01 -369.679210 8.165863 BFGS: 26 08:46:03 -371.795032 7.731643 BFGS: 27 08:46:05 -374.217479 7.179690 BFGS: 28 08:46:06 -401.177608 6.477826 BFGS: 29 08:46:07 -403.808032 5.623065 BFGS: 30 08:46:09 -443.152900 4.690189 BFGS: 31 08:46:10 -409.279046 4.210080 BFGS: 32 08:46:11 -448.397246 4.128300 BFGS: 33 08:46:12 -465.852086 4.025683 BFGS: 34 08:46:12 -469.276066 3.338411 BFGS: 35 08:46:13 -471.767653 3.076051 BFGS: 36 08:46:14 -480.974791 3.440056 BFGS: 37 08:46:15 -482.279137 3.576040 BFGS: 38 08:46:15 -498.764879 3.440912 BFGS: 39 08:46:17 -468.840005 2.425684 BFGS: 40 08:46:19 -475.418012 2.425147 BFGS: 41 08:46:21 -476.345950 2.277638 BFGS: 42 08:46:22 -468.680740 3.129616 BFGS: 43 08:46:23 -469.486686 3.031692 BFGS: 44 08:46:24 -494.354294 2.887022 BFGS: 45 08:46:26 -503.237441 2.757870 BFGS: 46 08:46:27 -503.695839 2.641190 BFGS: 47 08:46:29 -504.137515 2.523499 BFGS: 48 08:46:30 -452.278349 2.219667 BFGS: 49 08:46:31 -452.651957 2.139755 BFGS: 50 08:46:32 -453.009073 2.103448 BFGS: 51 08:46:33 -453.351180 2.072831 BFGS: 52 08:46:34 -453.682730 2.036606 BFGS: 53 08:46:36 -454.009189 1.996289 BFGS: 54 08:46:36 -414.913880 4.682676 BFGS: 55 08:46:37 -454.758523 2.001417 BFGS: 56 08:46:37 -455.119042 2.145953 BFGS: 57 08:46:38 -446.725627 2.213402 BFGS: 58 08:46:39 -440.601480 2.457334 BFGS: 59 08:46:40 -449.789615 2.510571 BFGS: 60 08:46:40 -450.158142 2.543553 BFGS: 61 08:46:41 -450.535078 2.532071 BFGS: 62 08:46:42 -442.009189 2.485034 BFGS: 63 08:46:44 -442.406706 2.378378 BFGS: 64 08:46:45 -450.253576 2.346548 BFGS: 65 08:46:46 -451.236996 2.340200 BFGS: 66 08:46:46 -476.439523 2.862383 BFGS: 67 08:46:47 -477.729242 3.134145 BFGS: 68 08:46:48 -479.147651 3.368682 BFGS: 69 08:46:50 -480.736611 3.546171 BFGS: 70 08:46:51 -482.434581 3.634831 BFGS: 71 08:46:52 -461.283737 3.599683 BFGS: 72 08:46:53 -463.322545 3.081704 BFGS: 73 08:46:54 -487.382962 2.328631 BFGS: 74 08:46:55 -466.833657 3.942755 BFGS: 75 08:46:57 -489.782409 2.995972 BFGS: 76 08:46:58 -463.279987 3.906177 BFGS: 77 08:46:59 -464.284473 3.125196 BFGS: 78 08:47:00 -443.276438 2.909342 BFGS: 79 08:47:03 -465.606715 2.530149 BFGS: 80 08:47:04 -465.971119 2.622348 BFGS: 81 08:47:05 -492.071982 1.926320 BFGS: 82 08:47:06 -501.702360 2.028856 BFGS: 83 08:47:07 -475.403306 3.582864 BFGS: 84 08:47:09 -476.375604 2.283901 BFGS: 85 08:47:09 -451.123097 2.333957 BFGS: 86 08:47:10 -477.011701 1.992596 BFGS: 87 08:47:11 -477.372437 1.945918 BFGS: 88 08:47:11 -476.660890 3.014483 BFGS: 89 08:47:12 -476.909717 2.984522 BFGS: 90 08:47:13 -477.149891 2.919022 BFGS: 91 08:47:14 -477.490016 2.642601 BFGS: 92 08:47:15 -477.668848 2.760179 BFGS: 93 08:47:16 -477.850132 2.853555 BFGS: 94 08:47:17 -503.628888 2.928256 BFGS: 95 08:47:18 -503.757355 2.955841 BFGS: 96 08:47:19 -503.890086 2.970233 BFGS: 97 08:47:20 -458.732806 4.047127 BFGS: 98 08:47:21 -471.409007 2.255751 BFGS: 99 08:47:22 -494.685397 1.393021 BFGS: 100 08:47:23 -494.761061 1.330987 BFGS: 101 08:47:23 -445.460303 2.525952 BFGS: 102 08:47:24 -445.734207 2.424292 BFGS: 103 08:47:24 -494.355417 1.465925 BFGS: 104 08:47:25 -494.744842 1.351241 BFGS: 105 08:47:25 -445.624598 2.475254 BFGS: 106 08:47:26 -471.791416 2.133230 BFGS: 107 08:47:27 -494.733670 1.432669 BFGS: 108 08:47:27 -494.897354 1.322730 BFGS: 109 08:47:28 -445.753295 2.495174 BFGS: 110 08:47:30 -445.949532 2.445524 BFGS: 111 08:47:31 -493.834684 1.936220 BFGS: 112 08:47:31 -494.657858 1.549497 BFGS: 113 08:47:32 -445.901706 2.481834 BFGS: 114 08:47:34 -494.963968 1.378293 BFGS: 115 08:47:35 -469.091006 2.421710 BFGS: 116 08:47:37 -446.016253 2.429426 BFGS: 117 08:47:40 -472.133517 2.074264 BFGS: 118 08:47:43 -494.852959 1.654160 BFGS: 119 08:47:44 -495.084219 1.496161 BFGS: 120 08:47:45 -495.361132 1.259415 BFGS: 121 08:47:47 -446.097607 2.441776 BFGS: 122 08:47:47 -472.344585 2.130881 BFGS: 123 08:47:48 -495.504722 1.321363 BFGS: 124 08:47:49 -495.573850 1.315907 BFGS: 125 08:47:51 -495.642491 1.309559 BFGS: 126 08:47:52 -495.710742 1.302490 BFGS: 127 08:47:53 -495.778666 1.294833 BFGS: 128 08:47:53 -495.846310 1.286696 BFGS: 129 08:47:54 -495.913708 1.278171 BFGS: 130 08:47:55 -495.980886 1.269333 BFGS: 131 08:47:55 -496.047865 1.260248 BFGS: 132 08:47:56 -496.114661 1.250971 BFGS: 133 08:47:57 -473.082192 2.054796 BFGS: 134 08:47:58 -496.240514 1.241682 BFGS: 135 08:47:59 -496.299127 1.241605 BFGS: 136 08:47:59 -496.357615 1.241396 BFGS: 137 08:48:00 -496.416000 1.241096 BFGS: 138 08:48:02 -496.474285 1.240735 BFGS: 139 08:48:03 -496.532459 1.240341 BFGS: 140 08:48:04 -496.590506 1.239937 BFGS: 141 08:48:06 -496.648402 1.239538 BFGS: 142 08:48:06 -496.706116 1.239161 BFGS: 143 08:48:07 -496.763614 1.238816 BFGS: 144 08:48:07 -496.820853 1.238513 BFGS: 145 08:48:08 -496.877790 1.238260 BFGS: 146 08:48:08 -460.422877 3.424952 BFGS: 147 08:48:09 -460.479858 3.410677 BFGS: 148 08:48:09 -460.535755 3.397016 BFGS: 149 08:48:10 -460.590691 3.383557 BFGS: 150 08:48:10 -451.445873 3.591905 BFGS: 151 08:48:11 -451.498863 3.556409 BFGS: 152 08:48:11 -451.551258 3.521528 BFGS: 153 08:48:11 -451.603121 3.486791 BFGS: 154 08:48:11 -451.654512 3.451855 BFGS: 155 08:48:13 -451.705493 3.416443 BFGS: 156 08:48:14 -451.756138 3.380318 BFGS: 157 08:48:15 -451.806525 3.343270 BFGS: 158 08:48:15 -451.856740 3.305105 BFGS: 159 08:48:16 -451.906880 3.265643 BFGS: 160 08:48:16 -451.957051 3.224708 BFGS: 161 08:48:17 -461.180504 3.182135 BFGS: 162 08:48:18 -470.386743 3.158455 BFGS: 163 08:48:18 -461.252228 3.138284 BFGS: 164 08:48:19 -470.464376 3.117686 BFGS: 165 08:48:20 -461.328781 3.096716 BFGS: 166 08:48:21 -461.366588 3.075377 BFGS: 167 08:48:22 -470.577809 3.053584 BFGS: 168 08:48:23 -470.616785 3.031160 BFGS: 169 08:48:25 -470.656564 3.008317 BFGS: 170 08:48:27 -470.697236 2.985048 BFGS: 171 08:48:29 -470.738874 2.961344 BFGS: 172 08:48:30 -470.781541 2.937195 BFGS: 173 08:48:31 -470.825276 2.912591 BFGS: 174 08:48:32 -470.870102 2.887516 BFGS: 175 08:48:33 -470.916018 2.861951 BFGS: 176 08:48:35 -470.963003 2.835876 BFGS: 177 08:48:37 -471.011009 2.809262 BFGS: 178 08:48:38 -471.059968 2.782078 BFGS: 179 08:48:38 -471.109113 2.795143 BFGS: 180 08:48:39 -471.157141 2.816555 BFGS: 181 08:48:40 -471.204008 2.838042 BFGS: 182 08:48:41 -471.249665 2.859450 BFGS: 183 08:48:41 -471.294063 2.880619 BFGS: 184 08:48:41 -445.083927 2.752050 BFGS: 185 08:48:42 -471.365145 2.922480 BFGS: 186 08:48:42 -471.441124 2.974589 BFGS: 187 08:48:43 -471.491076 2.990677 BFGS: 188 08:48:44 -445.539473 2.563286 BFGS: 189 08:48:44 -445.589859 2.581660 BFGS: 190 08:48:45 -445.668677 2.612246 BFGS: 191 08:48:45 -445.737376 2.638887 BFGS: 192 08:48:46 -471.594467 2.773730 BFGS: 193 08:48:47 -445.801440 2.637256 BFGS: 194 08:48:48 -471.648543 2.856112 BFGS: 195 08:48:49 -471.675079 2.909282 BFGS: 196 08:48:51 -471.700484 2.950243 BFGS: 197 08:48:53 -471.726295 2.981686 BFGS: 198 08:48:55 -445.922234 2.541537 BFGS: 199 08:48:56 -445.949681 2.532334 BFGS: 200 08:48:58 -419.058418 3.398210 BFGS: 201 08:49:00 -398.789801 3.579436 BFGS: 202 08:49:03 -419.156679 3.180099 BFGS: 203 08:49:04 -419.212803 3.055422 BFGS: 204 08:49:06 -398.953187 3.516012 BFGS: 205 08:49:08 -418.621485 2.945463 BFGS: 206 08:49:08 -418.670470 2.915580 BFGS: 207 08:49:10 -445.291526 2.952811 BFGS: 208 08:49:11 -471.756939 2.920021 BFGS: 209 08:49:13 -471.819655 2.846965 BFGS: 210 08:49:14 -471.864164 2.801803 BFGS: 211 08:49:16 -471.899983 2.847199 BFGS: 212 08:49:16 -471.931594 2.881690 BFGS: 213 08:49:17 -445.153938 3.292566 BFGS: 214 08:49:19 -445.190298 3.239637 BFGS: 215 08:49:21 -445.285068 3.111239 BFGS: 216 08:49:23 -445.360012 3.016692 BFGS: 217 08:49:26 -428.039580 3.041435 BFGS: 218 08:49:27 -428.094338 2.955532 BFGS: 219 08:49:28 -428.142747 2.884808 BFGS: 220 08:49:30 -428.186806 2.826106 BFGS: 221 08:49:31 -428.227755 2.776961 BFGS: 222 08:49:33 -428.266405 2.735452 BFGS: 223 08:49:34 -428.303313 2.700069 BFGS: 224 08:49:35 -428.338881 2.669622 BFGS: 225 08:49:36 -428.373405 2.643170 BFGS: 226 08:49:37 -428.407116 2.673445 BFGS: 227 08:49:37 -428.440189 2.722944 BFGS: 228 08:49:38 -428.472765 2.768601 BFGS: 229 08:49:39 -428.504954 2.810672 BFGS: 230 08:49:41 -428.536842 2.849417 BFGS: 231 08:49:42 -428.568502 2.885090 BFGS: 232 08:49:44 -428.599988 2.917934 BFGS: 233 08:49:46 -428.631346 2.948175 BFGS: 234 08:49:47 -411.716600 2.976023 BFGS: 235 08:49:48 -411.747645 3.005130 BFGS: 236 08:49:50 -411.779367 3.031398 BFGS: 237 08:49:51 -411.811721 3.055125 BFGS: 238 08:49:52 -411.844660 3.076562 BFGS: 239 08:49:53 -411.878143 3.095919 BFGS: 240 08:49:54 -411.912134 3.113378 BFGS: 241 08:49:55 -411.946599 3.129097 BFGS: 242 08:49:55 -411.981511 3.143213 BFGS: 243 08:49:56 -412.016842 3.155847 BFGS: 244 08:49:57 -412.052571 3.167106 BFGS: 245 08:49:58 -412.088676 3.177084 BFGS: 246 08:49:58 -412.125141 3.185867 BFGS: 247 08:49:59 -412.161948 3.193531 BFGS: 248 08:50:01 -412.199084 3.200142 BFGS: 249 08:50:02 -393.399555 3.484992 BFGS: 250 08:50:02 -406.076355 3.208520 BFGS: 251 08:50:03 -406.110687 3.211367 BFGS: 252 08:50:04 -406.145210 3.213955 BFGS: 253 08:50:05 -406.179895 3.216149 BFGS: 254 08:50:05 -406.214718 3.217867 BFGS: 255 08:50:06 -406.249656 3.219062 BFGS: 256 08:50:07 -406.284695 3.219702 BFGS: 257 08:50:08 -406.319819 3.219772 BFGS: 258 08:50:09 -406.355018 3.219266 BFGS: 259 08:50:10 -406.390284 3.218182 BFGS: 260 08:50:11 -406.425609 3.216525 BFGS: 261 08:50:11 -406.460988 3.214300 BFGS: 262 08:50:12 -406.496416 3.211516 BFGS: 263 08:50:14 -406.531890 3.208183 BFGS: 264 08:50:14 -406.567408 3.204310 BFGS: 265 08:50:15 -406.602968 3.199908 BFGS: 266 08:50:16 -406.638569 3.194986 BFGS: 267 08:50:19 -406.674211 3.189555 BFGS: 268 08:50:20 -406.709893 3.183623 BFGS: 269 08:50:22 -406.745616 3.177201 BFGS: 270 08:50:22 -406.781381 3.170295 BFGS: 271 08:50:23 -406.817188 3.162913 BFGS: 272 08:50:25 -406.853040 3.155063 BFGS: 273 08:50:26 -406.888937 3.146751 BFGS: 274 08:50:26 -406.924881 3.137981 BFGS: 275 08:50:27 -406.960875 3.128759 BFGS: 276 08:50:28 -406.996920 3.119090 BFGS: 277 08:50:30 -407.033019 3.108976 BFGS: 278 08:50:31 -407.069174 3.098420 BFGS: 279 08:50:33 -407.105388 3.087426 BFGS: 280 08:50:36 -407.141662 3.075994 BFGS: 281 08:50:38 -407.178000 3.064126 BFGS: 282 08:50:39 -407.214405 3.051822 BFGS: 283 08:50:40 -407.250878 3.039083 BFGS: 284 08:50:43 -407.287424 3.025909 BFGS: 285 08:50:44 -407.324044 3.012298 BFGS: 286 08:50:45 -407.360742 2.998250 BFGS: 287 08:50:46 -431.243552 3.865496 BFGS: 288 08:50:46 -431.299070 3.823345 BFGS: 289 08:50:47 -431.348363 3.781363 BFGS: 290 08:50:47 -431.393170 3.739572 BFGS: 291 08:50:47 -431.434527 3.697890 BFGS: 292 08:50:48 -431.473115 3.656184 BFGS: 293 08:50:49 -431.509417 3.614298 BFGS: 294 08:50:50 -431.543797 3.572055 BFGS: 295 08:50:52 -440.664107 2.456798 BFGS: 296 08:50:53 -440.680489 2.456146 BFGS: 297 08:50:55 -440.719079 2.460094 BFGS: 298 08:50:56 -440.752116 2.471939 BFGS: 299 08:50:58 -431.627464 3.467722 BFGS: 300 08:51:00 -440.793402 2.508450 BFGS: 301 08:51:01 -440.842127 2.555025 BFGS: 302 08:51:03 -440.931915 2.639752 BFGS: 303 08:51:06 -441.006453 2.704282 BFGS: 304 08:51:08 -441.070545 2.731727 BFGS: 305 08:51:09 -464.253066 2.711904 BFGS: 306 08:51:11 -464.321609 2.634548 BFGS: 307 08:51:13 -464.393217 2.531321 BFGS: 308 08:51:15 -464.457073 2.426165 BFGS: 309 08:51:18 -464.502569 2.348445 BFGS: 310 08:51:19 -437.845553 3.307599 BFGS: 311 08:51:21 -437.918117 3.272093 BFGS: 312 08:51:23 -438.019960 3.194699 BFGS: 313 08:51:25 -438.161293 3.067012 BFGS: 314 08:51:27 -438.345667 2.873851 BFGS: 315 08:51:29 -407.452446 2.723923 BFGS: 316 08:51:31 -407.607400 2.489306 BFGS: 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2.085723 BFGS: 8633 10:51:49 -499.477656 2.072146 BFGS: 8634 10:51:50 -439.972863 2.456742 BFGS: 8635 10:51:51 -440.032608 2.434436 BFGS: 8636 10:51:52 -482.280652 2.119595 BFGS: 8637 10:51:53 -465.825087 1.795921 BFGS: 8638 10:51:55 -499.456883 2.085939 BFGS: 8639 10:51:57 -499.477344 2.072365 BFGS: 8640 10:51:58 -439.973241 2.456634 BFGS: 8641 10:51:59 -465.779175 1.861729 BFGS: 8642 10:51:59 -482.280506 2.119450 BFGS: 8643 10:52:00 -465.820857 1.802416 BFGS: 8644 10:52:01 -499.460804 2.083196 BFGS: 8645 10:52:01 -499.482942 2.068502 BFGS: 8646 10:52:01 -439.968583 2.458415 BFGS: 8647 10:52:02 -440.028651 2.436035 BFGS: 8648 10:52:02 -482.285569 2.116109 BFGS: 8649 10:52:02 -465.822195 1.800371 BFGS: 8650 10:52:03 -499.461646 2.082733 BFGS: 8651 10:52:03 -499.482029 2.069199 BFGS: 8652 10:52:03 -439.969405 2.458108 BFGS: 8653 10:52:04 -440.029419 2.435727 BFGS: 8654 10:52:04 -482.284747 2.116736 BFGS: 8655 10:52:05 -465.822741 1.799553 BFGS: 8656 10:52:05 -499.460848 2.083310 BFGS: 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2.117778 BFGS: 8925 10:55:51 -465.825337 1.797197 BFGS: 8926 10:55:52 -499.459920 2.084480 BFGS: 8927 10:55:54 -499.480186 2.071074 BFGS: 8928 10:55:56 -439.975038 2.457340 BFGS: 8929 10:55:57 -440.034394 2.434597 BFGS: 8930 10:55:58 -482.283451 2.118070 BFGS: 8931 10:55:59 -465.825633 1.796782 BFGS: 8932 10:56:01 -499.459513 2.084760 BFGS: 8933 10:56:02 -499.479779 2.071358 BFGS: 8934 10:56:03 -439.975494 2.457196 BFGS: 8935 10:56:03 -440.034801 2.434455 BFGS: 8936 10:56:03 -482.283091 2.118324 BFGS: 8937 10:56:04 -465.825899 1.796412 BFGS: 8938 10:56:05 -499.459154 2.085007 BFGS: 8939 10:56:06 -499.479419 2.071610 BFGS: 8940 10:56:06 -439.975912 2.457066 BFGS: 8941 10:56:07 -465.780954 1.861795 BFGS: 8942 10:56:07 -482.282948 2.118174 BFGS: 8943 10:56:08 -465.821373 1.803448 BFGS: 8944 10:56:09 -499.463448 2.082027 BFGS: 8945 10:56:10 -499.485536 2.067413 BFGS: 8946 10:56:12 -439.970833 2.459063 BFGS: 8947 10:56:13 -440.030485 2.436238 BFGS: 8948 10:56:15 -482.288407 2.114542 BFGS: 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2.072178 BFGS: 9874 11:06:55 -439.992820 2.455902 BFGS: 9875 11:06:58 -440.048261 2.432596 BFGS: 9876 11:06:59 -482.288490 2.115453 BFGS: 9877 11:07:00 -465.831874 1.792933 BFGS: 9878 11:07:00 -499.462284 2.084407 BFGS: 9879 11:07:01 -499.480929 2.072280 BFGS: 9880 11:07:01 -439.993050 2.455862 BFGS: 9881 11:07:03 -440.048463 2.432542 BFGS: 9882 11:07:04 -482.288379 2.115534 BFGS: 9883 11:07:05 -465.831981 1.792792 BFGS: 9884 11:07:07 -499.462166 2.084491 BFGS: 9885 11:07:08 -499.480805 2.072370 BFGS: 9886 11:07:10 -439.993265 2.455827 BFGS: 9887 11:07:11 -465.792825 1.854009 BFGS: 9888 11:07:12 -482.288512 2.115183 BFGS: 9889 11:07:14 -465.826286 1.802248 BFGS: 9890 11:07:16 -499.468343 2.080331 BFGS: 9891 11:07:16 -465.833101 1.791354 BFGS: 9892 11:07:18 -499.481881 2.071551 BFGS: 9893 11:07:18 -499.486696 2.068406 BFGS: 9894 11:07:20 -439.988959 2.456768 BFGS: 9895 11:07:21 -440.044459 2.433761 BFGS: 9896 11:07:22 -482.293804 2.111633 BFGS: 9897 11:07:24 -465.829293 1.797375 BFGS: 9898 11:07:26 -499.467404 2.081066 BFGS: 9899 11:07:27 -499.485853 2.069061 BFGS: 9900 11:07:28 -439.989669 2.456989 BFGS: 9901 11:07:30 -440.045146 2.433793 BFGS: 9902 11:07:32 -482.293101 2.112174 BFGS: 9903 11:07:34 -465.829728 1.796664 BFGS: 9904 11:07:36 -499.466697 2.081555 BFGS: 9905 11:07:37 -499.485154 2.069547 BFGS: 9906 11:07:39 -439.990303 2.456856 BFGS: 9907 11:07:40 -440.045744 2.433628 BFGS: 9908 11:07:40 -482.292483 2.112635 BFGS: 9909 11:07:41 -465.830110 1.796065 BFGS: 9910 11:07:43 -499.466083 2.081973 BFGS: 9911 11:07:44 -499.484547 2.069960 BFGS: 9912 11:07:46 -439.990875 2.456732 BFGS: 9913 11:07:48 -440.046278 2.433477 BFGS: 9914 11:07:49 -482.291943 2.113034 BFGS: 9915 11:07:51 -465.830447 1.795546 BFGS: 9916 11:07:52 -499.465546 2.082335 BFGS: 9917 11:07:55 -499.484016 2.070320 BFGS: 9918 11:07:56 -439.991398 2.456616 BFGS: 9919 11:07:59 -440.046762 2.433336 BFGS: 9920 11:08:02 -482.291472 2.113380 BFGS: 9921 11:08:03 -465.830748 1.795090 BFGS: 9922 11:08:04 -499.465075 2.082651 BFGS: 9923 11:08:06 -499.483550 2.070635 BFGS: 9924 11:08:07 -439.991877 2.456507 BFGS: 9925 11:08:08 -440.047200 2.433206 BFGS: 9926 11:08:09 -482.291062 2.113679 BFGS: 9927 11:08:10 -465.831017 1.794686 BFGS: 9928 11:08:10 -499.464663 2.082928 BFGS: 9929 11:08:13 -499.483139 2.070913 BFGS: 9930 11:08:15 -439.992318 2.456408 BFGS: 9931 11:08:18 -440.047600 2.433087 BFGS: 9932 11:08:19 -482.290705 2.113939 BFGS: 9933 11:08:20 -465.831259 1.794327 BFGS: 9934 11:08:23 -499.464302 2.083171 BFGS: 9935 11:08:26 -499.482777 2.071158 BFGS: 9936 11:08:27 -439.992723 2.456317 BFGS: 9937 11:08:28 -440.047965 2.432978 BFGS: 9938 11:08:31 -482.290393 2.114165 BFGS: 9939 11:08:32 -465.831475 1.794008 BFGS: 9940 11:08:34 -499.463985 2.083385 BFGS: 9941 11:08:36 -499.482458 2.071375 BFGS: 9942 11:08:37 -439.993095 2.456235 BFGS: 9943 11:08:38 -440.048299 2.432879 BFGS: 9944 11:08:39 -482.290122 2.114362 BFGS: 9945 11:08:40 -465.831670 1.793724 BFGS: 9946 11:08:41 -499.463707 2.083573 BFGS: 9947 11:08:42 -499.482177 2.071568 BFGS: 9948 11:08:44 -439.993438 2.456161 BFGS: 9949 11:08:46 -440.048604 2.432788 BFGS: 9950 11:08:46 -482.289885 2.114534 BFGS: 9951 11:08:48 -465.831846 1.793470 BFGS: 9952 11:08:50 -499.463464 2.083739 BFGS: 9953 11:08:50 -499.481929 2.071738 BFGS: 9954 11:08:51 -439.993755 2.456094 BFGS: 9955 11:08:51 -440.048885 2.432706 BFGS: 9956 11:08:52 -482.289679 2.114683 BFGS: 9957 11:08:54 -465.832005 1.793244 BFGS: 9958 11:08:56 -499.463252 2.083885 BFGS: 9959 11:08:58 -499.481712 2.071889 BFGS: 9960 11:08:59 -439.994047 2.456034 BFGS: 9961 11:09:02 -440.049143 2.432630 BFGS: 9962 11:09:40 -482.289500 2.114813 BFGS: 9963 11:18:31 -465.832149 1.793042 BFGS: 9964 11:19:53 -499.463066 2.084013 BFGS: 9965 11:20:13 -499.481520 2.072022 BFGS: 9966 11:22:08 -439.994317 2.455981 BFGS: 9967 11:22:12 -440.049382 2.432562 BFGS: 9968 11:22:14 -482.289345 2.114926 BFGS: 9969 11:22:17 -465.832280 1.792861 BFGS: 9970 11:22:19 -499.462904 2.084126 BFGS: 9971 11:22:21 -499.481352 2.072141 BFGS: 9972 11:22:23 -439.994568 2.455934 BFGS: 9973 11:22:25 -440.049602 2.432500 BFGS: 9974 11:22:27 -482.289210 2.115025 BFGS: 9975 11:22:28 -465.832399 1.792699 BFGS: 9976 11:22:30 -499.462762 2.084225 BFGS: 9977 11:22:32 -499.481205 2.072246 BFGS: 9978 11:22:33 -439.994802 2.455893 BFGS: 9979 11:22:35 -440.049807 2.432444 BFGS: 9980 11:22:37 -482.289094 2.115110 BFGS: 9981 11:22:39 -465.832508 1.792553 BFGS: 9982 11:22:42 -499.462640 2.084312 BFGS: 9983 11:22:43 -499.481075 2.072339 BFGS: 9984 11:22:43 -439.995020 2.455856 BFGS: 9985 11:22:44 -440.049998 2.432393 BFGS: 9986 11:22:45 -482.288994 2.115184 BFGS: 9987 11:22:46 -465.832608 1.792423 BFGS: 9988 11:22:47 -499.462534 2.084389 BFGS: 9989 11:22:48 -499.480962 2.072422 BFGS: 9990 11:22:49 -439.995224 2.455824 BFGS: 9991 11:22:49 -465.794162 1.853145 BFGS: 9992 11:22:49 -482.289141 2.114820 BFGS: 9993 11:22:50 -465.826797 1.802168 BFGS: 9994 11:22:51 -499.468937 2.080087 BFGS: 9995 11:22:53 -465.833411 1.791489 BFGS: 9996 11:22:53 -499.482445 2.071337 BFGS: 9997 11:22:54 -499.487214 2.068227 BFGS: 9998 11:22:54 -439.990602 2.456915 BFGS: 9999 11:22:55 -440.045700 2.433756 BFGS: 10000 11:22:55 -482.294725 2.111060 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.7762582321100493 eV/Angstrom Maximum stress component: 0.05130488647714187 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 = [[5.42557787e-31 5.98250532e-01 9.25324910e-02] [6.51757263e-31 4.01749468e-01 9.25324910e-02] [0.00000000e+00 5.98250532e-01 9.07467509e-01] [0.00000000e+00 4.01749468e-01 9.07467509e-01] [5.00000000e-01 9.82505319e-02 5.92532491e-01] [5.00000000e-01 9.01749468e-01 5.92532491e-01] [5.00000000e-01 9.82505319e-02 4.07467509e-01] [5.00000000e-01 9.01749468e-01 4.07467509e-01] [7.61785509e-01 9.20398739e-01 1.94349764e-16] [2.38214491e-01 7.96012611e-02 1.94349764e-16] [2.38214491e-01 9.20398739e-01 1.94349764e-16] [7.61785509e-01 7.96012611e-02 1.94349764e-16] [2.61785509e-01 4.20398739e-01 5.00000000e-01] [7.38214491e-01 5.79601261e-01 5.00000000e-01] [7.38214491e-01 4.20398739e-01 5.00000000e-01] [2.61785509e-01 5.79601261e-01 5.00000000e-01] [9.44465933e-01 0.00000000e+00 4.00522561e-01] [5.55340672e-02 0.00000000e+00 4.00522561e-01] [5.55340672e-02 0.00000000e+00 5.99477439e-01] [9.44465933e-01 0.00000000e+00 5.99477439e-01] [4.44465933e-01 5.00000000e-01 9.00522561e-01] [5.55534067e-01 5.00000000e-01 9.00522561e-01] [5.55534067e-01 5.00000000e-01 9.94774390e-02] [4.44465933e-01 5.00000000e-01 9.94774390e-02] [3.66809186e-01 4.09451582e-01 7.80844266e-01] [6.33190814e-01 5.90548418e-01 7.80844266e-01] [6.33190814e-01 4.09451582e-01 2.19155734e-01] [3.66809186e-01 5.90548418e-01 2.19155734e-01] [8.66809186e-01 9.09451582e-01 2.80844266e-01] [1.33190814e-01 9.05484181e-02 2.80844266e-01] [1.33190814e-01 9.09451582e-01 7.19155734e-01] [8.66809186e-01 9.05484181e-02 7.19155734e-01] [6.33190814e-01 5.90548418e-01 2.19155734e-01] [3.66809186e-01 4.09451582e-01 2.19155734e-01] [3.66809186e-01 5.90548418e-01 7.80844266e-01] [6.33190814e-01 4.09451582e-01 7.80844266e-01] [1.33190814e-01 9.05484181e-02 7.19155734e-01] [8.66809186e-01 9.09451582e-01 7.19155734e-01] [8.66809186e-01 9.05484181e-02 2.80844266e-01] [1.33190814e-01 9.09451582e-01 2.80844266e-01] [4.45971009e-01 3.16433085e-01 8.96875023e-01] [5.54028991e-01 6.83566915e-01 8.96875023e-01] [5.54028991e-01 3.16433085e-01 1.03124977e-01] [4.45971009e-01 6.83566915e-01 1.03124977e-01] [9.45971009e-01 8.16433085e-01 3.96875023e-01] [5.40289907e-02 1.83566915e-01 3.96875023e-01] [5.40289907e-02 8.16433085e-01 6.03124977e-01] [9.45971009e-01 1.83566915e-01 6.03124977e-01] [5.54028991e-01 6.83566915e-01 1.03124977e-01] [4.45971009e-01 3.16433085e-01 1.03124977e-01] [4.45971009e-01 6.83566915e-01 8.96875023e-01] [5.54028991e-01 3.16433085e-01 8.96875023e-01] [5.40289907e-02 1.83566915e-01 6.03124977e-01] [9.45971009e-01 8.16433085e-01 6.03124977e-01] [9.45971009e-01 1.83566915e-01 3.96875023e-01] [5.40289907e-02 8.16433085e-01 3.96875023e-01] [3.39442731e-01 3.40695356e-01 6.06648348e-01] [6.60557269e-01 6.59304644e-01 6.06648348e-01] [6.60557269e-01 3.40695356e-01 3.93351652e-01] [3.39442731e-01 6.59304644e-01 3.93351652e-01] [8.39442731e-01 8.40695356e-01 1.06648348e-01] [1.60557269e-01 1.59304644e-01 1.06648348e-01] [1.60557269e-01 8.40695356e-01 8.93351652e-01] [8.39442731e-01 1.59304644e-01 8.93351652e-01] [6.60557269e-01 6.59304644e-01 3.93351652e-01] [3.39442731e-01 3.40695356e-01 3.93351652e-01] [3.39442731e-01 6.59304644e-01 6.06648348e-01] [6.60557269e-01 3.40695356e-01 6.06648348e-01] [1.60557269e-01 1.59304644e-01 8.93351652e-01] [8.39442731e-01 8.40695356e-01 8.93351652e-01] [8.39442731e-01 1.59304644e-01 1.06648348e-01] [1.60557269e-01 8.40695356e-01 1.06648348e-01] [4.40632429e-01 2.65316272e-01 6.93727583e-01] [5.59367571e-01 7.34683728e-01 6.93727583e-01] [5.59367571e-01 2.65316272e-01 3.06272417e-01] [4.40632429e-01 7.34683728e-01 3.06272417e-01] [9.40632429e-01 7.65316272e-01 1.93727583e-01] [5.93675706e-02 2.34683728e-01 1.93727583e-01] [5.93675706e-02 7.65316272e-01 8.06272417e-01] [9.40632429e-01 2.34683728e-01 8.06272417e-01] [5.59367571e-01 7.34683728e-01 3.06272417e-01] [4.40632429e-01 2.65316272e-01 3.06272417e-01] [4.40632429e-01 7.34683728e-01 6.93727583e-01] [5.59367571e-01 2.65316272e-01 6.93727583e-01] [5.93675706e-02 2.34683728e-01 8.06272417e-01] [9.40632429e-01 7.65316272e-01 8.06272417e-01] [9.40632429e-01 2.34683728e-01 1.93727583e-01] [5.93675706e-02 7.65316272e-01 1.93727583e-01] [3.27528395e-01 1.60474972e-01 5.96128265e-01] [6.72471605e-01 8.39525028e-01 5.96128265e-01] [6.72471605e-01 1.60474972e-01 4.03871735e-01] [3.27528395e-01 8.39525028e-01 4.03871735e-01] [8.27528395e-01 6.60474972e-01 9.61282649e-02] [1.72471605e-01 3.39525028e-01 9.61282649e-02] [1.72471605e-01 6.60474972e-01 9.03871735e-01] [8.27528395e-01 3.39525028e-01 9.03871735e-01] [6.72471605e-01 8.39525028e-01 4.03871735e-01] [3.27528395e-01 1.60474972e-01 4.03871735e-01] [3.27528395e-01 8.39525028e-01 5.96128265e-01] [6.72471605e-01 1.60474972e-01 5.96128265e-01] [1.72471605e-01 3.39525028e-01 9.03871735e-01] [8.27528395e-01 6.60474972e-01 9.03871735e-01] [8.27528395e-01 3.39525028e-01 9.61282649e-02] [1.72471605e-01 6.60474972e-01 9.61282649e-02] [4.05227879e-01 8.69816182e-02 6.89016893e-01] [5.94772121e-01 9.13018382e-01 6.89016893e-01] [5.94772121e-01 8.69816182e-02 3.10983107e-01] [4.05227879e-01 9.13018382e-01 3.10983107e-01] [9.05227879e-01 5.86981618e-01 1.89016893e-01] [9.47721215e-02 4.13018382e-01 1.89016893e-01] [9.47721215e-02 5.86981618e-01 8.10983107e-01] [9.05227879e-01 4.13018382e-01 8.10983107e-01] [5.94772121e-01 9.13018382e-01 3.10983107e-01] [4.05227879e-01 8.69816182e-02 3.10983107e-01] [4.05227879e-01 9.13018382e-01 6.89016893e-01] [5.94772121e-01 8.69816182e-02 6.89016893e-01] [9.47721215e-02 4.13018382e-01 8.10983107e-01] [9.05227879e-01 5.86981618e-01 8.10983107e-01] [9.05227879e-01 4.13018382e-01 1.89016893e-01] [9.47721215e-02 5.86981618e-01 1.89016893e-01]] cellpar = Cell([[15.99390544461837, 0.0, 0.0], [0.0, 9.724451006151654, -2.5068086544420954e-32], [0.0, 2.143522437203975e-31, 8.758043599031483]]) forces = [[ 0.00000000e+00 -6.31717234e-01 6.70723686e-01] [ 0.00000000e+00 6.31717234e-01 6.70723686e-01] [ 0.00000000e+00 -6.31717234e-01 -6.70723686e-01] [ 0.00000000e+00 6.31717234e-01 -6.70723686e-01] [ 0.00000000e+00 -6.31717234e-01 6.70723686e-01] [ 0.00000000e+00 6.31717234e-01 6.70723686e-01] [ 0.00000000e+00 -6.31717234e-01 -6.70723686e-01] [ 0.00000000e+00 6.31717234e-01 -6.70723686e-01] [ 2.33706567e-01 -3.81164251e-01 -1.02455403e-30] [-2.33706567e-01 3.81164251e-01 1.72623697e-30] [-2.33706567e-01 -3.81164251e-01 9.82580757e-34] [ 2.33706567e-01 3.81164251e-01 1.72623697e-30] [ 2.33706567e-01 -3.81164251e-01 -1.07852964e-30] [-2.33706567e-01 3.81164251e-01 1.72623697e-30] [-2.33706567e-01 -3.81164251e-01 9.82580757e-34] [ 2.33706567e-01 3.81164251e-01 1.51033453e-30] [ 2.28255064e-01 -1.05390482e-32 -4.30606380e-01] [-2.28255064e-01 -1.05390482e-32 -4.30606380e-01] [-2.28255064e-01 1.05390482e-32 4.30606380e-01] [ 2.28255064e-01 1.05390482e-32 4.30606380e-01] [ 2.28255064e-01 -1.05390482e-32 -4.30606380e-01] [-2.28255064e-01 -1.05390482e-32 -4.30606380e-01] [-2.28255064e-01 1.05390482e-32 4.30606380e-01] [ 2.28255064e-01 1.05390482e-32 4.30606380e-01] [-4.66402976e-01 2.05904569e-01 6.37892710e-02] [ 4.66402976e-01 -2.05904569e-01 6.37892710e-02] [ 4.66402976e-01 2.05904569e-01 -6.37892710e-02] [-4.66402976e-01 -2.05904569e-01 -6.37892710e-02] [-4.66402976e-01 2.05904569e-01 6.37892710e-02] [ 4.66402976e-01 -2.05904569e-01 6.37892710e-02] [ 4.66402976e-01 2.05904569e-01 -6.37892710e-02] [-4.66402976e-01 -2.05904569e-01 -6.37892710e-02] [ 4.66402976e-01 -2.05904569e-01 -6.37892710e-02] [-4.66402976e-01 2.05904569e-01 -6.37892710e-02] [-4.66402976e-01 -2.05904569e-01 6.37892710e-02] [ 4.66402976e-01 2.05904569e-01 6.37892710e-02] [ 4.66402976e-01 -2.05904569e-01 -6.37892710e-02] [-4.66402976e-01 2.05904569e-01 -6.37892710e-02] [-4.66402976e-01 -2.05904569e-01 6.37892710e-02] [ 4.66402976e-01 2.05904569e-01 6.37892710e-02] [-1.31477904e+00 -4.23731182e-01 -1.25043075e+00] [ 1.31477904e+00 4.23731182e-01 -1.25043075e+00] [ 1.31477904e+00 -4.23731182e-01 1.25043075e+00] [-1.31477904e+00 4.23731182e-01 1.25043075e+00] [-1.31477904e+00 -4.23731182e-01 -1.25043075e+00] [ 1.31477904e+00 4.23731182e-01 -1.25043075e+00] [ 1.31477904e+00 -4.23731182e-01 1.25043075e+00] [-1.31477904e+00 4.23731182e-01 1.25043075e+00] [ 1.31477904e+00 4.23731182e-01 1.25043075e+00] [-1.31477904e+00 -4.23731182e-01 1.25043075e+00] [-1.31477904e+00 4.23731182e-01 -1.25043075e+00] [ 1.31477904e+00 -4.23731182e-01 -1.25043075e+00] [ 1.31477904e+00 4.23731182e-01 1.25043075e+00] [-1.31477904e+00 -4.23731182e-01 1.25043075e+00] [-1.31477904e+00 4.23731182e-01 -1.25043075e+00] [ 1.31477904e+00 -4.23731182e-01 -1.25043075e+00] [ 2.94522397e-01 -1.11322758e+00 -3.19378950e-01] [-2.94522397e-01 1.11322758e+00 -3.19378950e-01] [-2.94522397e-01 -1.11322758e+00 3.19378950e-01] [ 2.94522397e-01 1.11322758e+00 3.19378950e-01] [ 2.94522397e-01 -1.11322758e+00 -3.19378950e-01] [-2.94522397e-01 1.11322758e+00 -3.19378950e-01] [-2.94522397e-01 -1.11322758e+00 3.19378950e-01] [ 2.94522397e-01 1.11322758e+00 3.19378950e-01] [-2.94522397e-01 1.11322758e+00 3.19378950e-01] [ 2.94522397e-01 -1.11322758e+00 3.19378950e-01] [ 2.94522397e-01 1.11322758e+00 -3.19378950e-01] [-2.94522397e-01 -1.11322758e+00 -3.19378950e-01] [-2.94522397e-01 1.11322758e+00 3.19378950e-01] [ 2.94522397e-01 -1.11322758e+00 3.19378950e-01] [ 2.94522397e-01 1.11322758e+00 -3.19378950e-01] [-2.94522397e-01 -1.11322758e+00 -3.19378950e-01] [ 4.02402142e-01 -3.78892973e-02 1.26032619e-01] [-4.02402142e-01 3.78892973e-02 1.26032619e-01] [-4.02402142e-01 -3.78892973e-02 -1.26032619e-01] [ 4.02402142e-01 3.78892973e-02 -1.26032619e-01] [ 4.02402142e-01 -3.78892973e-02 1.26032619e-01] [-4.02402142e-01 3.78892973e-02 1.26032619e-01] [-4.02402142e-01 -3.78892973e-02 -1.26032619e-01] [ 4.02402142e-01 3.78892973e-02 -1.26032619e-01] [-4.02402142e-01 3.78892973e-02 -1.26032619e-01] [ 4.02402142e-01 -3.78892973e-02 -1.26032619e-01] [ 4.02402142e-01 3.78892973e-02 1.26032619e-01] [-4.02402142e-01 -3.78892973e-02 1.26032619e-01] [-4.02402142e-01 3.78892973e-02 -1.26032619e-01] [ 4.02402142e-01 -3.78892973e-02 -1.26032619e-01] [ 4.02402142e-01 3.78892973e-02 1.26032619e-01] [-4.02402142e-01 -3.78892973e-02 1.26032619e-01] [ 2.05365522e-01 1.14701315e+00 -1.77625823e+00] [-2.05365522e-01 -1.14701315e+00 -1.77625823e+00] [-2.05365522e-01 1.14701315e+00 1.77625823e+00] [ 2.05365522e-01 -1.14701315e+00 1.77625823e+00] [ 2.05365522e-01 1.14701315e+00 -1.77625823e+00] [-2.05365522e-01 -1.14701315e+00 -1.77625823e+00] [-2.05365522e-01 1.14701315e+00 1.77625823e+00] [ 2.05365522e-01 -1.14701315e+00 1.77625823e+00] [-2.05365522e-01 -1.14701315e+00 1.77625823e+00] [ 2.05365522e-01 1.14701315e+00 1.77625823e+00] [ 2.05365522e-01 -1.14701315e+00 -1.77625823e+00] [-2.05365522e-01 1.14701315e+00 -1.77625823e+00] [-2.05365522e-01 -1.14701315e+00 1.77625823e+00] [ 2.05365522e-01 1.14701315e+00 1.77625823e+00] [ 2.05365522e-01 -1.14701315e+00 -1.77625823e+00] [-2.05365522e-01 1.14701315e+00 -1.77625823e+00] [ 5.79675665e-01 -6.20828393e-01 -5.29503356e-01] [-5.79675665e-01 6.20828393e-01 -5.29503356e-01] [-5.79675665e-01 -6.20828393e-01 5.29503356e-01] [ 5.79675665e-01 6.20828393e-01 5.29503356e-01] [ 5.79675665e-01 -6.20828393e-01 -5.29503356e-01] [-5.79675665e-01 6.20828393e-01 -5.29503356e-01] [-5.79675665e-01 -6.20828393e-01 5.29503356e-01] [ 5.79675665e-01 6.20828393e-01 5.29503356e-01] [-5.79675665e-01 6.20828393e-01 5.29503356e-01] [ 5.79675665e-01 -6.20828393e-01 5.29503356e-01] [ 5.79675665e-01 6.20828393e-01 -5.29503356e-01] [-5.79675665e-01 -6.20828393e-01 -5.29503356e-01] [-5.79675665e-01 6.20828393e-01 5.29503356e-01] [ 5.79675665e-01 -6.20828393e-01 5.29503356e-01] [ 5.79675665e-01 6.20828393e-01 -5.29503356e-01] [-5.79675665e-01 -6.20828393e-01 -5.29503356e-01]] stress = [1.17512888e-02 5.13048865e-02 4.31836039e-02 7.59412822e-34 0.00000000e+00 0.00000000e+00] energy per atom = -4.019122710467523 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0