element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', '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: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 19:45:38 -390.213075 3.999971 BFGS: 1 19:45:39 -407.258050 1.637174 BFGS: 2 19:45:39 -408.039050 0.968025 BFGS: 3 19:45:39 -408.521083 0.495959 BFGS: 4 19:45:39 -408.791090 0.631811 BFGS: 5 19:45:39 -409.065245 1.131445 BFGS: 6 19:45:39 -359.791601 3.465610 BFGS: 7 19:45:39 -360.061584 3.433736 BFGS: 8 19:45:40 -360.400049 3.398138 BFGS: 9 19:45:40 -365.604820 3.353990 BFGS: 10 19:45:40 -366.302087 3.371448 BFGS: 11 19:45:40 -367.658109 3.407384 BFGS: 12 19:45:40 -368.754629 3.420894 BFGS: 13 19:45:40 -418.978075 1.348459 BFGS: 14 19:45:40 -419.568507 1.598583 BFGS: 15 19:45:40 -408.330855 1.704900 BFGS: 16 19:45:40 -408.884854 1.434554 BFGS: 17 19:45:40 -409.564411 1.216325 BFGS: 18 19:45:40 -418.817943 1.941475 BFGS: 19 19:45:40 -419.439978 1.968484 BFGS: 20 19:45:40 -409.246360 1.337391 BFGS: 21 19:45:40 -409.553389 1.302655 BFGS: 22 19:45:40 -419.068631 1.869155 BFGS: 23 19:45:41 -419.620184 1.944787 BFGS: 24 19:45:41 -409.165501 1.348127 BFGS: 25 19:45:41 -409.488642 1.318459 BFGS: 26 19:45:41 -419.211023 1.872492 BFGS: 27 19:45:41 -419.756002 1.942198 BFGS: 28 19:45:41 -409.088141 1.356011 BFGS: 29 19:45:41 -409.417215 1.318466 BFGS: 30 19:45:41 -419.335609 1.889539 BFGS: 31 19:45:41 -419.881171 1.940084 BFGS: 32 19:45:41 -409.009291 1.366936 BFGS: 33 19:45:41 -409.343979 1.316526 BFGS: 34 19:45:42 -419.454699 1.910308 BFGS: 35 19:45:42 -420.001616 1.936617 BFGS: 36 19:45:42 -408.930548 1.380591 BFGS: 37 19:45:42 -409.271367 1.315624 BFGS: 38 19:45:42 -419.570834 1.930893 BFGS: 39 19:45:43 -409.584001 1.316505 BFGS: 40 19:45:43 -419.892505 1.947641 BFGS: 41 19:45:43 -420.024327 1.940692 BFGS: 42 19:45:43 -408.959623 1.371189 BFGS: 43 19:45:44 -409.278735 1.309326 BFGS: 44 19:45:44 -419.604662 1.938248 BFGS: 45 19:45:44 -409.575715 1.308714 BFGS: 46 19:45:44 -419.932170 1.952552 BFGS: 47 19:45:44 -409.648538 1.319329 BFGS: 48 19:45:45 -420.012288 1.948113 BFGS: 49 19:45:45 -420.044170 1.945756 BFGS: 50 19:45:45 -409.299305 1.313954 BFGS: 51 19:45:46 -409.449704 1.301819 BFGS: 52 19:45:46 -419.627434 1.944223 BFGS: 53 19:45:47 -420.087515 1.948183 BFGS: 54 19:45:47 -409.223509 1.319182 BFGS: 55 19:45:47 -409.400600 1.297701 BFGS: 56 19:45:48 -419.609757 1.945394 BFGS: 57 19:45:48 -409.634429 1.306972 BFGS: 58 19:45:48 -419.928946 1.961822 BFGS: 59 19:45:48 -420.053715 1.956417 BFGS: 60 19:45:48 -409.302716 1.305535 BFGS: 61 19:45:49 -409.460059 1.293368 BFGS: 62 19:45:49 -419.616586 1.946690 BFGS: 63 19:45:49 -420.102691 1.957263 BFGS: 64 19:45:49 -409.220274 1.314144 BFGS: 65 19:45:49 -409.405040 1.290874 BFGS: 66 19:45:49 -419.603449 1.947616 BFGS: 67 19:45:50 -420.155651 1.957048 BFGS: 68 19:45:50 -409.127863 1.330159 BFGS: 69 19:45:50 -409.344448 1.291254 BFGS: 70 19:45:50 -419.687269 1.962210 BFGS: 71 19:45:50 -409.593708 1.289692 BFGS: 72 19:45:51 -420.031886 1.971877 BFGS: 73 19:45:51 -420.165812 1.961432 BFGS: 74 19:45:51 -409.197778 1.313442 BFGS: 75 19:45:51 -409.384352 1.285142 BFGS: 76 19:45:51 -419.667119 1.962837 BFGS: 77 19:45:51 -409.624484 1.289041 BFGS: 78 19:45:51 -420.009017 1.977025 BFGS: 79 19:45:52 -420.141887 1.968673 BFGS: 80 19:45:52 -409.264991 1.299828 BFGS: 81 19:45:52 -409.432719 1.280249 BFGS: 82 19:45:52 -419.687243 1.966992 BFGS: 83 19:45:53 -420.205882 1.966245 BFGS: 84 19:45:53 -409.173108 1.315139 BFGS: 85 19:45:53 -409.367925 1.281237 BFGS: 86 19:45:53 -419.710586 1.973230 BFGS: 87 19:45:53 -409.609149 1.280386 BFGS: 88 19:45:53 -420.060965 1.982827 BFGS: 89 19:45:54 -420.196264 1.972017 BFGS: 90 19:45:54 -409.231986 1.301543 BFGS: 91 19:45:54 -409.406886 1.275926 BFGS: 92 19:45:54 -419.732653 1.978181 BFGS: 93 19:45:54 -420.269007 1.967271 BFGS: 94 19:45:54 -409.135342 1.321159 BFGS: 95 19:45:55 -409.337324 1.279344 BFGS: 96 19:45:55 -419.786792 1.987214 BFGS: 97 19:45:55 -409.575886 1.270397 BFGS: 98 19:45:55 -420.140877 1.986200 BFGS: 99 19:45:56 -420.276016 1.971320 BFGS: 100 19:45:56 -409.185323 1.307160 BFGS: 101 19:45:56 -409.366059 1.273349 BFGS: 102 19:45:56 -419.810398 1.992531 BFGS: 103 19:45:57 -409.587952 1.267598 BFGS: 104 19:45:57 -420.148464 1.989900 BFGS: 105 19:45:57 -420.276959 1.975914 BFGS: 106 19:45:57 -409.227821 1.295803 BFGS: 107 19:45:58 -409.392501 1.268141 BFGS: 108 19:45:58 -419.851846 1.998168 BFGS: 109 19:45:58 -409.594669 1.264843 BFGS: 110 19:45:58 -420.166992 1.992321 BFGS: 111 19:45:58 -420.286198 1.978994 BFGS: 112 19:45:59 -409.259736 1.287405 BFGS: 113 19:45:59 -409.410974 1.264076 BFGS: 114 19:45:59 -419.896493 2.003120 BFGS: 115 19:45:59 -409.596105 1.261908 BFGS: 116 19:45:59 -420.190956 1.993967 BFGS: 117 19:46:00 -420.301787 1.980954 BFGS: 118 19:46:00 -409.283357 1.280953 BFGS: 119 19:46:00 -409.423113 1.260668 BFGS: 120 19:46:00 -419.943352 2.007327 BFGS: 121 19:46:01 -409.593353 1.258752 BFGS: 122 19:46:01 -420.219072 1.994926 BFGS: 123 19:46:01 -420.322334 1.982007 BFGS: 124 19:46:01 -409.300326 1.275794 BFGS: 125 19:46:02 -409.430127 1.257630 BFGS: 126 19:46:02 -419.991730 2.010718 BFGS: 127 19:46:02 -409.587237 1.255392 BFGS: 128 19:46:02 -420.250394 1.995229 BFGS: 129 19:46:02 -420.346798 1.982271 BFGS: 130 19:46:02 -409.311868 1.271508 BFGS: 131 19:46:03 -409.432936 1.254795 BFGS: 132 19:46:03 -420.041113 2.013234 BFGS: 133 19:46:03 -409.578397 1.251873 BFGS: 134 19:46:03 -420.284198 1.994885 BFGS: 135 19:46:03 -409.613649 1.254370 BFGS: 136 19:46:04 -420.340929 1.987237 BFGS: 137 19:46:04 -420.361973 1.984133 BFGS: 138 19:46:04 -409.446427 1.253397 BFGS: 139 19:46:04 -409.512430 1.249416 BFGS: 140 19:46:04 -420.187741 2.007802 BFGS: 141 19:46:04 -409.593570 1.250425 BFGS: 142 19:46:05 -420.332745 1.991921 BFGS: 143 19:46:05 -420.385636 1.984083 BFGS: 144 19:46:05 -409.445406 1.251100 BFGS: 145 19:46:05 -409.508191 1.247141 BFGS: 146 19:46:05 -420.221903 2.007839 BFGS: 147 19:46:05 -409.584689 1.247377 BFGS: 148 19:46:06 -420.359689 1.991445 BFGS: 149 19:46:06 -409.603330 1.248214 BFGS: 150 19:46:06 -420.391857 1.986961 BFGS: 151 19:46:06 -409.608339 1.248351 BFGS: 152 19:46:06 -420.399859 1.986305 BFGS: 153 19:46:06 -420.402581 1.986255 BFGS: 154 19:46:07 -420.446942 1.985221 BFGS: 155 19:46:07 -420.490425 1.983576 BFGS: 156 19:46:07 -420.533069 1.981240 BFGS: 157 19:46:07 -420.574910 1.978149 BFGS: 158 19:46:08 -420.615978 1.974243 BFGS: 159 19:46:08 -420.656302 1.969467 BFGS: 160 19:46:08 -420.695910 1.963768 BFGS: 161 19:46:08 -420.734831 1.957093 BFGS: 162 19:46:09 -420.773093 1.949391 BFGS: 163 19:46:09 -420.810728 1.940607 BFGS: 164 19:46:09 -420.847767 1.930686 BFGS: 165 19:46:09 -409.280452 1.222351 BFGS: 166 19:46:09 -409.302820 1.218388 BFGS: 167 19:46:10 -409.336995 1.213505 BFGS: 168 19:46:10 -409.369511 1.209873 BFGS: 169 19:46:10 -409.400468 1.207337 BFGS: 170 19:46:10 -409.429950 1.205806 BFGS: 171 19:46:11 -409.458033 1.205237 BFGS: 172 19:46:11 -409.484791 1.205615 BFGS: 173 19:46:11 -409.510299 1.206944 BFGS: 174 19:46:11 -409.534632 1.209244 BFGS: 175 19:46:11 -409.557870 1.212547 BFGS: 176 19:46:11 -409.580094 1.216893 BFGS: 177 19:46:11 -409.601392 1.222333 BFGS: 178 19:46:11 -409.621856 1.228925 BFGS: 179 19:46:11 -409.641583 1.236736 BFGS: 180 19:46:12 -409.660677 1.245839 BFGS: 181 19:46:12 -409.679245 1.256316 BFGS: 182 19:46:12 -409.697399 1.268255 BFGS: 183 19:46:12 -409.715255 1.281748 BFGS: 184 19:46:12 -409.732930 1.296894 BFGS: 185 19:46:12 -409.750542 1.313789 BFGS: 186 19:46:12 -419.836758 1.962342 BFGS: 187 19:46:12 -419.901637 1.971944 BFGS: 188 19:46:12 -409.746671 1.303912 BFGS: 189 19:46:12 -419.959714 1.979440 BFGS: 190 19:46:12 -419.973613 1.981171 BFGS: 191 19:46:13 -420.000715 1.984803 BFGS: 192 19:46:13 -420.026228 1.988557 BFGS: 193 19:46:13 -420.050257 1.992436 BFGS: 194 19:46:13 -420.072897 1.996429 BFGS: 195 19:46:13 -420.094245 2.000519 BFGS: 196 19:46:13 -420.114397 2.004685 BFGS: 197 19:46:13 -420.133454 2.008901 BFGS: 198 19:46:13 -420.151526 2.013139 BFGS: 199 19:46:14 -420.168732 2.017366 BFGS: 200 19:46:14 -420.185203 2.021545 BFGS: 201 19:46:14 -420.201087 2.025635 BFGS: 202 19:46:14 -420.216545 2.029588 BFGS: 203 19:46:14 -420.231756 2.033348 BFGS: 204 19:46:15 -420.246917 2.036848 BFGS: 205 19:46:15 -420.262239 2.040014 BFGS: 206 19:46:15 -420.277946 2.042755 BFGS: 207 19:46:15 -420.294269 2.044970 BFGS: 208 19:46:15 -420.311443 2.046539 BFGS: 209 19:46:16 -420.329700 2.047331 BFGS: 210 19:46:16 -420.349268 2.047196 BFGS: 211 19:46:16 -420.370363 2.045969 BFGS: 212 19:46:17 -420.393188 2.043471 BFGS: 213 19:46:17 -420.417937 2.039506 BFGS: 214 19:46:17 -420.444790 2.033862 BFGS: 215 19:46:17 -420.473919 2.026313 BFGS: 216 19:46:18 -420.505489 2.016613 BFGS: 217 19:46:18 -420.539663 2.004496 BFGS: 218 19:46:18 -420.576604 1.989675 BFGS: 219 19:46:19 -420.616483 1.971834 BFGS: 220 19:46:19 -420.659483 1.950623 BFGS: 221 19:46:19 -408.902366 1.198652 BFGS: 222 19:46:19 -408.955108 1.193060 BFGS: 223 19:46:20 -409.006261 1.188666 BFGS: 224 19:46:20 -409.055932 1.185233 BFGS: 225 19:46:20 -409.104195 1.182626 BFGS: 226 19:46:20 -409.151111 1.180773 BFGS: 227 19:46:20 -409.196733 1.179641 BFGS: 228 19:46:21 -409.241114 1.179224 BFGS: 229 19:46:21 -409.284307 1.179532 BFGS: 230 19:46:21 -409.326366 1.180589 BFGS: 231 19:46:21 -409.367348 1.182431 BFGS: 232 19:46:21 -409.407312 1.185100 BFGS: 233 19:46:21 -420.570697 2.020621 BFGS: 234 19:46:22 -409.437168 1.186008 BFGS: 235 19:46:22 -409.450217 1.185575 BFGS: 236 19:46:22 -409.470637 1.185642 BFGS: 237 19:46:22 -409.489285 1.186378 BFGS: 238 19:46:23 -409.506283 1.187703 BFGS: 239 19:46:23 -409.521767 1.189573 BFGS: 240 19:46:23 -409.535894 1.191980 BFGS: 241 19:46:24 -409.548855 1.194939 BFGS: 242 19:46:24 -409.560881 1.198490 BFGS: 243 19:46:25 -409.572252 1.202700 BFGS: 244 19:46:25 -409.583302 1.207665 BFGS: 245 19:46:25 -409.594418 1.213516 BFGS: 246 19:46:26 -409.606029 1.220419 BFGS: 247 19:46:26 -409.618578 1.228578 BFGS: 248 19:46:26 -409.632488 1.238236 BFGS: 249 19:46:27 -409.648134 1.249665 BFGS: 250 19:46:27 -409.665821 1.263166 BFGS: 251 19:46:28 -409.685765 1.279052 BFGS: 252 19:46:28 -420.040742 1.980765 BFGS: 253 19:46:28 -420.095345 1.987619 BFGS: 254 19:46:28 -409.696723 1.273800 BFGS: 255 19:46:29 -420.151431 1.996242 BFGS: 256 19:46:29 -420.166592 2.002590 BFGS: 257 19:46:29 -420.179981 2.008895 BFGS: 258 19:46:30 -420.191741 2.015217 BFGS: 259 19:46:30 -420.202058 2.021596 BFGS: 260 19:46:30 -420.211189 2.028061 BFGS: 261 19:46:31 -420.219497 2.034632 BFGS: 262 19:46:31 -420.227486 2.041317 BFGS: 263 19:46:31 -420.235830 2.048101 BFGS: 264 19:46:31 -420.245339 2.054931 BFGS: 265 19:46:31 -420.256868 2.061696 BFGS: 266 19:46:31 -420.271223 2.068216 BFGS: 267 19:46:32 -420.289107 2.074237 BFGS: 268 19:46:32 -420.311106 2.079431 BFGS: 269 19:46:32 -409.591073 1.171412 BFGS: 270 19:46:32 -409.615547 1.177753 BFGS: 271 19:46:32 -409.638540 1.184996 BFGS: 272 19:46:32 -420.322617 2.069071 BFGS: 273 19:46:33 -409.659891 1.191961 BFGS: 274 19:46:33 -409.668123 1.195054 BFGS: 275 19:46:33 -409.674333 1.199279 BFGS: 276 19:46:33 -409.678931 1.204981 BFGS: 277 19:46:33 -409.682817 1.213019 BFGS: 278 19:46:34 -409.687658 1.224227 BFGS: 279 19:46:34 -420.291688 2.016638 BFGS: 280 19:46:34 -409.694388 1.231340 BFGS: 281 19:46:35 -409.697666 1.231240 BFGS: 282 19:46:35 -420.297442 2.034961 BFGS: 283 19:46:35 -420.305228 2.034419 BFGS: 284 19:46:36 -409.669659 1.207423 BFGS: 285 19:46:36 -409.684711 1.215016 BFGS: 286 19:46:36 -420.296004 2.038685 BFGS: 287 19:46:36 -409.693604 1.220576 BFGS: 288 19:46:37 -420.311947 2.038516 BFGS: 289 19:46:37 -409.695447 1.221673 BFGS: 290 19:46:37 -409.696575 1.222396 BFGS: 291 19:46:38 -420.223204 2.035391 BFGS: 292 19:46:38 -420.285675 2.037619 BFGS: 293 19:46:38 -409.650974 1.195688 BFGS: 294 19:46:38 -409.677864 1.210282 BFGS: 295 19:46:39 -420.237687 2.035592 BFGS: 296 19:46:39 -420.308304 2.038757 BFGS: 297 19:46:40 -409.616888 1.179343 BFGS: 298 19:46:40 -409.655170 1.198081 BFGS: 299 19:46:40 -420.254299 2.035958 BFGS: 300 19:46:41 -409.685548 1.215623 BFGS: 301 19:46:41 -420.306582 2.038328 BFGS: 302 19:46:42 -409.691854 1.219564 BFGS: 303 19:46:42 -409.695678 1.221928 BFGS: 304 19:46:43 -420.071312 2.018622 BFGS: 305 19:46:43 -420.242983 2.035138 BFGS: 306 19:46:44 -409.595108 1.172400 BFGS: 307 19:46:44 -409.657516 1.200894 BFGS: 308 19:46:44 -420.134765 2.026345 BFGS: 309 19:46:45 -420.296763 2.038042 BFGS: 310 19:46:45 -409.545888 1.156435 BFGS: 311 19:46:45 -409.621123 1.185528 BFGS: 312 19:46:46 -420.188277 2.030903 BFGS: 313 19:46:46 -409.679828 1.213781 BFGS: 314 19:46:46 -420.291400 2.037214 BFGS: 315 19:46:46 -409.691797 1.220072 BFGS: 316 19:46:46 -409.699054 1.223901 BFGS: 317 19:46:47 -420.009759 2.016957 BFGS: 318 19:46:47 -420.218174 2.035538 BFGS: 319 19:46:47 -409.581127 1.173896 BFGS: 320 19:46:48 -409.653197 1.201766 BFGS: 321 19:46:48 -420.097274 2.027496 BFGS: 322 19:46:49 -420.288494 2.038283 BFGS: 323 19:46:49 -409.530255 1.160051 BFGS: 324 19:46:49 -409.611338 1.186282 BFGS: 325 19:46:50 -420.168701 2.033069 BFGS: 326 19:46:50 -409.677887 1.213419 BFGS: 327 19:46:51 -420.286142 2.037950 BFGS: 328 19:46:52 -409.691939 1.219720 BFGS: 329 19:46:52 -409.700517 1.223625 BFGS: 330 19:46:53 -420.003028 2.022310 BFGS: 331 19:46:53 -420.210381 2.037500 BFGS: 332 19:46:53 -409.581739 1.179325 BFGS: 333 19:46:54 -409.653499 1.203625 BFGS: 334 19:46:54 -420.091192 2.031533 BFGS: 335 19:46:54 -420.284706 2.039075 BFGS: 336 19:46:54 -409.531652 1.167068 BFGS: 337 19:46:55 -409.609947 1.189122 BFGS: 338 19:46:55 -420.166495 2.036279 BFGS: 339 19:46:55 -409.677429 1.213192 BFGS: 340 19:46:55 -420.284970 2.038991 BFGS: 341 19:46:55 -409.692144 1.218995 BFGS: 342 19:46:56 -409.701174 1.222634 BFGS: 343 19:46:56 -420.010148 2.027766 BFGS: 344 19:46:56 -420.208892 2.039442 BFGS: 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-420.336407 2.116219 BFGS: 8393 20:51:39 -409.090366 1.101322 BFGS: 8394 20:51:39 -409.270932 1.065170 BFGS: 8395 20:51:40 -419.980784 2.081599 BFGS: 8396 20:51:40 -409.449810 1.077419 BFGS: 8397 20:51:40 -409.575254 1.114256 BFGS: 8398 20:51:41 -419.425677 1.857556 BFGS: 8399 20:51:42 -420.034244 2.090587 BFGS: 8400 20:51:43 -409.243136 1.068153 BFGS: 8401 20:51:45 -409.421322 1.072815 BFGS: 8402 20:51:45 -419.691815 1.995464 BFGS: 8403 20:51:46 -420.362128 2.116254 BFGS: 8404 20:51:46 -409.076553 1.106196 BFGS: 8405 20:51:46 -409.258479 1.066535 BFGS: 8406 20:51:47 -420.004340 2.086357 BFGS: 8407 20:51:47 -409.437140 1.075128 BFGS: 8408 20:51:48 -409.561710 1.109306 BFGS: 8409 20:51:48 -419.446766 1.872017 BFGS: 8410 20:51:48 -420.062956 2.095469 BFGS: 8411 20:51:49 -409.228192 1.070175 BFGS: 8412 20:51:49 -409.406308 1.070659 BFGS: 8413 20:51:50 -419.718953 2.006626 BFGS: 8414 20:51:50 -420.393866 2.115709 BFGS: 8415 20:51:51 -409.059637 1.112367 BFGS: 8416 20:51:51 -409.243196 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-409.389413 1.067684 BFGS: 8612 20:53:19 -419.748579 2.028092 BFGS: 8613 20:53:19 -409.578499 1.111773 BFGS: 8614 20:53:20 -420.186873 2.114280 BFGS: 8615 20:53:20 -420.349039 2.119209 BFGS: 8616 20:53:20 -409.081706 1.104091 BFGS: 8617 20:53:20 -409.265939 1.064565 BFGS: 8618 20:53:21 -419.987325 2.087130 BFGS: 8619 20:53:21 -409.446657 1.074217 BFGS: 8620 20:53:21 -409.572424 1.109395 BFGS: 8621 20:53:21 -419.426426 1.868205 BFGS: 8622 20:53:22 -420.044548 2.095855 BFGS: 8623 20:53:23 -409.236744 1.068829 BFGS: 8624 20:53:24 -409.417014 1.070096 BFGS: 8625 20:53:25 -419.697960 2.004366 BFGS: 8626 20:53:26 -420.374605 2.118095 BFGS: 8627 20:53:28 -409.068137 1.109636 BFGS: 8628 20:53:28 -409.253665 1.066526 BFGS: 8629 20:53:28 -420.011837 2.091541 BFGS: 8630 20:53:29 -409.434086 1.072433 BFGS: 8631 20:53:30 -409.558906 1.104866 BFGS: 8632 20:53:31 -419.448910 1.883342 BFGS: 8633 20:53:31 -420.073798 2.100434 BFGS: 8634 20:53:32 -409.222076 1.071556 BFGS: 8635 20:53:32 -409.402220 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-409.068555 1.109697 BFGS: 8685 20:54:07 -409.258782 1.067012 BFGS: 8686 20:54:07 -419.997918 2.093543 BFGS: 8687 20:54:08 -409.440404 1.072231 BFGS: 8688 20:54:08 -409.565659 1.104983 BFGS: 8689 20:54:09 -419.434344 1.883795 BFGS: 8690 20:54:09 -420.061856 2.101690 BFGS: 8691 20:54:10 -409.226356 1.070979 BFGS: 8692 20:54:10 -409.409189 1.069326 BFGS: 8693 20:54:10 -419.710450 2.016182 BFGS: 8694 20:54:11 -409.603074 1.119330 BFGS: 8695 20:54:12 -420.141835 2.111050 BFGS: 8696 20:54:12 -420.304137 2.119799 BFGS: 8697 20:54:12 -409.103562 1.098545 BFGS: 8698 20:54:12 -409.289064 1.064208 BFGS: 8699 20:54:12 -419.942527 2.082621 BFGS: 8700 20:54:12 -409.471245 1.078419 BFGS: 8701 20:54:12 -409.598298 1.116774 BFGS: 8702 20:54:12 -419.383700 1.853263 BFGS: 8703 20:54:13 -419.994997 2.091179 BFGS: 8704 20:54:13 -409.261718 1.066988 BFGS: 8705 20:54:14 -409.444728 1.074659 BFGS: 8706 20:54:14 -419.646912 1.992044 BFGS: 8707 20:54:14 -420.319229 2.119936 BFGS: 8708 20:54:14 -409.094119 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-409.471436 1.080797 BFGS: 8758 20:54:34 -409.597871 1.117277 BFGS: 8759 20:54:35 -419.380359 1.864039 BFGS: 8760 20:54:35 -420.001359 2.094542 BFGS: 8761 20:54:35 -409.257789 1.070745 BFGS: 8762 20:54:35 -409.442321 1.076087 BFGS: 8763 20:54:36 -419.649748 1.999272 BFGS: 8764 20:54:36 -420.326850 2.119811 BFGS: 8765 20:54:36 -409.087418 1.108205 BFGS: 8766 20:54:36 -409.279834 1.069764 BFGS: 8767 20:54:36 -419.957298 2.087995 BFGS: 8768 20:54:37 -409.464332 1.079984 BFGS: 8769 20:54:37 -409.590253 1.114723 BFGS: 8770 20:54:37 -419.390400 1.873391 BFGS: 8771 20:54:37 -420.018329 2.097729 BFGS: 8772 20:54:37 -409.248233 1.072660 BFGS: 8773 20:54:38 -409.433473 1.075279 BFGS: 8774 20:54:38 -419.664505 2.005992 BFGS: 8775 20:54:38 -420.345158 2.119394 BFGS: 8776 20:54:38 -409.075795 1.112334 BFGS: 8777 20:54:38 -409.270913 1.071072 BFGS: 8778 20:54:39 -419.972580 2.090879 BFGS: 8779 20:54:39 -409.456496 1.079096 BFGS: 8780 20:54:39 -409.581853 1.111996 BFGS: 8781 20:54:39 -419.399674 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-420.014741 2.094653 BFGS: 8904 20:55:43 -409.434718 1.074265 BFGS: 8905 20:55:43 -409.560048 1.105010 BFGS: 8906 20:55:44 -419.443308 1.889871 BFGS: 8907 20:55:44 -420.076997 2.102072 BFGS: 8908 20:55:45 -409.218694 1.075441 BFGS: 8909 20:55:45 -409.402190 1.070897 BFGS: 8910 20:55:46 -419.725814 2.021550 BFGS: 8911 20:55:46 -409.596212 1.118100 BFGS: 8912 20:55:47 -420.159061 2.110864 BFGS: 8913 20:55:47 -420.321357 2.117824 BFGS: 8914 20:55:47 -409.094759 1.105671 BFGS: 8915 20:55:48 -409.281682 1.067444 BFGS: 8916 20:55:48 -419.958335 2.084290 BFGS: 8917 20:55:48 -409.465159 1.079060 BFGS: 8918 20:55:48 -409.592388 1.115724 BFGS: 8919 20:55:49 -419.392705 1.858504 BFGS: 8920 20:55:49 -420.010062 2.092283 BFGS: 8921 20:55:49 -409.254163 1.070277 BFGS: 8922 20:55:50 -409.437614 1.075698 BFGS: 8923 20:55:50 -419.663988 1.999911 BFGS: 8924 20:55:50 -420.337234 2.118123 BFGS: 8925 20:55:51 -409.086001 1.108240 BFGS: 8926 20:55:51 -409.274076 1.069522 BFGS: 8927 20:55:51 -419.975760 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9901 21:02:10 -409.493416 1.086603 BFGS: 9902 21:02:10 -419.576403 2.016937 BFGS: 9903 21:02:11 -420.248777 2.128061 BFGS: 9904 21:02:11 -409.139353 1.118797 BFGS: 9905 21:02:11 -409.331133 1.081313 BFGS: 9906 21:02:11 -419.882776 2.098663 BFGS: 9907 21:02:12 -409.517431 1.089883 BFGS: 9908 21:02:12 -409.644186 1.122087 BFGS: 9909 21:02:12 -419.312319 1.896221 BFGS: 9910 21:02:13 -419.938543 2.107303 BFGS: 9911 21:02:13 -409.301831 1.084035 BFGS: 9912 21:02:13 -409.487857 1.085784 BFGS: 9913 21:02:13 -419.586590 2.020894 BFGS: 9914 21:02:14 -420.260194 2.128006 BFGS: 9915 21:02:14 -409.133248 1.120743 BFGS: 9916 21:02:14 -409.325513 1.081758 BFGS: 9917 21:02:15 -419.893575 2.100739 BFGS: 9918 21:02:15 -409.511716 1.088829 BFGS: 9919 21:02:16 -409.638149 1.119951 BFGS: 9920 21:02:16 -419.322333 1.902311 BFGS: 9921 21:02:16 -419.951057 2.109296 BFGS: 9922 21:02:16 -409.295349 1.084784 BFGS: 9923 21:02:16 -409.481356 1.084848 BFGS: 9924 21:02:17 -419.598602 2.025472 BFGS: 9925 21:02:17 -420.273563 2.127880 BFGS: 9926 21:02:17 -409.126135 1.123041 BFGS: 9927 21:02:17 -409.318966 1.082304 BFGS: 9928 21:02:17 -419.906247 2.103107 BFGS: 9929 21:02:18 -409.505053 1.087635 BFGS: 9930 21:02:18 -409.631102 1.117497 BFGS: 9931 21:02:18 -419.334138 1.909375 BFGS: 9932 21:02:18 -419.965702 2.111534 BFGS: 9933 21:02:19 -409.287805 1.085710 BFGS: 9934 21:02:19 -409.473793 1.083816 BFGS: 9935 21:02:20 -419.612686 2.030726 BFGS: 9936 21:02:20 -420.289123 2.127629 BFGS: 9937 21:02:20 -409.117890 1.125800 BFGS: 9938 21:02:20 -409.311387 1.083021 BFGS: 9939 21:02:21 -419.921047 2.105804 BFGS: 9940 21:02:21 -409.497337 1.086327 BFGS: 9941 21:02:21 -409.622931 1.114712 BFGS: 9942 21:02:22 -419.347992 1.917610 BFGS: 9943 21:02:22 -419.982753 2.114030 BFGS: 9944 21:02:22 -409.279085 1.086915 BFGS: 9945 21:02:23 -409.465066 1.082739 BFGS: 9946 21:02:23 -419.629089 2.036730 BFGS: 9947 21:02:23 -409.659877 1.126688 BFGS: 9948 21:02:23 -420.059803 2.121858 BFGS: 9949 21:02:24 -420.220108 2.128810 BFGS: 9950 21:02:25 -409.155611 1.113138 BFGS: 9951 21:02:25 -409.345665 1.079188 BFGS: 9952 21:02:25 -419.856531 2.094880 BFGS: 9953 21:02:25 -409.531909 1.091371 BFGS: 9954 21:02:26 -409.659426 1.126003 BFGS: 9955 21:02:26 -419.288794 1.883706 BFGS: 9956 21:02:26 -419.908118 2.103400 BFGS: 9957 21:02:27 -409.318618 1.081594 BFGS: 9958 21:02:27 -409.504376 1.087252 BFGS: 9959 21:02:27 -419.557931 2.011341 BFGS: 9960 21:02:27 -420.227527 2.128886 BFGS: 9961 21:02:27 -409.151853 1.114705 BFGS: 9962 21:02:28 -409.342173 1.079877 BFGS: 9963 21:02:28 -419.863368 2.096162 BFGS: 9964 21:02:28 -409.528362 1.090893 BFGS: 9965 21:02:29 -409.655666 1.124837 BFGS: 9966 21:02:29 -419.294811 1.887522 BFGS: 9967 21:02:29 -419.915891 2.104685 BFGS: 9968 21:02:29 -409.314466 1.082152 BFGS: 9969 21:02:30 -409.500266 1.086745 BFGS: 9970 21:02:31 -419.565261 2.014234 BFGS: 9971 21:02:31 -420.235914 2.128843 BFGS: 9972 21:02:32 -409.147245 1.116210 BFGS: 9973 21:02:32 -409.337984 1.080272 BFGS: 9974 21:02:33 -419.871175 2.097659 BFGS: 9975 21:02:33 -409.524156 1.090159 BFGS: 9976 21:02:33 -409.651252 1.123316 BFGS: 9977 21:02:33 -419.301886 1.891911 BFGS: 9978 21:02:34 -419.924975 2.106176 BFGS: 9979 21:02:34 -409.309639 1.082703 BFGS: 9980 21:02:34 -409.495466 1.086057 BFGS: 9981 21:02:34 -419.573893 2.017601 BFGS: 9982 21:02:35 -420.245731 2.128804 BFGS: 9983 21:02:36 -409.141906 1.117888 BFGS: 9984 21:02:36 -409.333107 1.080657 BFGS: 9985 21:02:37 -419.880384 2.099431 BFGS: 9986 21:02:38 -409.519228 1.089255 BFGS: 9987 21:02:38 -409.646061 1.121491 BFGS: 9988 21:02:39 -419.310321 1.897082 BFGS: 9989 21:02:40 -419.935692 2.107910 BFGS: 9990 21:02:41 -409.304009 1.083322 BFGS: 9991 21:02:41 -409.489841 1.085230 BFGS: 9992 21:02:42 -419.584121 2.021537 BFGS: 9993 21:02:43 -420.257268 2.128736 BFGS: 9994 21:02:43 -409.135693 1.119831 BFGS: 9995 21:02:43 -409.327411 1.081093 BFGS: 9996 21:02:44 -419.891251 2.101486 BFGS: 9997 21:02:45 -409.513451 1.088195 BFGS: 9998 21:02:45 -409.639962 1.119352 BFGS: 9999 21:02:46 -419.320348 1.903134 BFGS: 10000 21:02:46 -419.948319 2.109897 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.093418102835899 eV/Angstrom Maximum stress component: 0.009503380882367778 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.23760203e-31 1.42978576e-01 2.50000000e-01] [0.00000000e+00 8.57021424e-01 7.50000000e-01] [5.00000000e-01 6.42978576e-01 2.50000000e-01] [5.00000000e-01 3.57021424e-01 7.50000000e-01] [3.84882761e-01 1.38122874e-16 9.52791170e-32] [6.15117239e-01 1.38122874e-16 5.00000000e-01] [8.84882761e-01 5.00000000e-01 3.20704322e-32] [1.15117239e-01 5.00000000e-01 5.00000000e-01] [6.15117239e-01 1.38122874e-16 0.00000000e+00] [3.84882761e-01 1.38122874e-16 5.00000000e-01] [1.15117239e-01 5.00000000e-01 0.00000000e+00] [8.84882761e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.55904399e-01 5.59502329e-01] [7.73578463e-34 2.44095601e-01 5.95023285e-02] [0.00000000e+00 7.55904399e-01 9.40497671e-01] [7.39474669e-34 2.44095601e-01 4.40497671e-01] [5.00000000e-01 2.55904399e-01 5.59502329e-01] [5.00000000e-01 7.44095601e-01 5.95023285e-02] [5.00000000e-01 2.55904399e-01 9.40497671e-01] [5.00000000e-01 7.44095601e-01 4.40497671e-01] [4.38745423e-35 5.88545385e-01 6.31877710e-01] [3.38107862e-35 4.11454615e-01 1.31877710e-01] [6.66895265e-36 5.88545385e-01 8.68122290e-01] [0.00000000e+00 4.11454615e-01 3.68122290e-01] [5.00000000e-01 8.85453849e-02 6.31877710e-01] [5.00000000e-01 9.11454615e-01 1.31877710e-01] [5.00000000e-01 8.85453849e-02 8.68122290e-01] [5.00000000e-01 9.11454615e-01 3.68122290e-01] [1.14520462e-01 4.37513837e-02 2.50000000e-01] [8.85479538e-01 9.56248616e-01 7.50000000e-01] [8.85479538e-01 4.37513837e-02 2.50000000e-01] [1.14520462e-01 9.56248616e-01 7.50000000e-01] [6.14520462e-01 5.43751384e-01 2.50000000e-01] [3.85479538e-01 4.56248616e-01 7.50000000e-01] [3.85479538e-01 5.43751384e-01 2.50000000e-01] [6.14520462e-01 4.56248616e-01 7.50000000e-01] [4.29523091e-01 3.70758413e-01 2.50000000e-01] [5.70476909e-01 6.29241587e-01 7.50000000e-01] [5.70476909e-01 3.70758413e-01 2.50000000e-01] [4.29523091e-01 6.29241587e-01 7.50000000e-01] [9.29523091e-01 8.70758413e-01 2.50000000e-01] [7.04769086e-02 1.29241587e-01 7.50000000e-01] [7.04769086e-02 8.70758413e-01 2.50000000e-01] [9.29523091e-01 1.29241587e-01 7.50000000e-01] [6.18150858e-01 2.87755818e-01 4.40000026e-01] [3.81849142e-01 7.12244182e-01 9.40000026e-01] [3.81849142e-01 2.87755818e-01 5.99999740e-02] [6.18150858e-01 7.12244182e-01 5.59999974e-01] [1.18150858e-01 7.87755818e-01 4.40000026e-01] [8.81849142e-01 2.12244182e-01 9.40000026e-01] [8.81849142e-01 7.87755818e-01 5.99999740e-02] [1.18150858e-01 2.12244182e-01 5.59999974e-01] [3.81849142e-01 7.12244182e-01 5.59999974e-01] [6.18150858e-01 2.87755818e-01 5.99999740e-02] [6.18150858e-01 7.12244182e-01 9.40000026e-01] [3.81849142e-01 2.87755818e-01 4.40000026e-01] [8.81849142e-01 2.12244182e-01 5.59999974e-01] [1.18150858e-01 7.87755818e-01 5.99999740e-02] [1.18150858e-01 2.12244182e-01 9.40000026e-01] [8.81849142e-01 7.87755818e-01 4.40000026e-01] [6.81206327e-01 1.25809970e-01 3.73455288e-01] [3.18793673e-01 8.74190030e-01 8.73455288e-01] [3.18793673e-01 1.25809970e-01 1.26544712e-01] [6.81206327e-01 8.74190030e-01 6.26544712e-01] [1.81206327e-01 6.25809970e-01 3.73455288e-01] [8.18793673e-01 3.74190030e-01 8.73455288e-01] [8.18793673e-01 6.25809970e-01 1.26544712e-01] [1.81206327e-01 3.74190030e-01 6.26544712e-01] [3.18793673e-01 8.74190030e-01 6.26544712e-01] [6.81206327e-01 1.25809970e-01 1.26544712e-01] [6.81206327e-01 8.74190030e-01 8.73455288e-01] [3.18793673e-01 1.25809970e-01 3.73455288e-01] [8.18793673e-01 3.74190030e-01 6.26544712e-01] [1.81206327e-01 6.25809970e-01 1.26544712e-01] [1.81206327e-01 3.74190030e-01 8.73455288e-01] [8.18793673e-01 6.25809970e-01 3.73455288e-01] [8.11180221e-01 8.15611684e-02 4.41129410e-01] [1.88819779e-01 9.18438832e-01 9.41129410e-01] [1.88819779e-01 8.15611684e-02 5.88705902e-02] [8.11180221e-01 9.18438832e-01 5.58870590e-01] [3.11180221e-01 5.81561168e-01 4.41129410e-01] [6.88819779e-01 4.18438832e-01 9.41129410e-01] [6.88819779e-01 5.81561168e-01 5.88705902e-02] [3.11180221e-01 4.18438832e-01 5.58870590e-01] [1.88819779e-01 9.18438832e-01 5.58870590e-01] [8.11180221e-01 8.15611684e-02 5.88705902e-02] [8.11180221e-01 9.18438832e-01 9.41129410e-01] [1.88819779e-01 8.15611684e-02 4.41129410e-01] [6.88819779e-01 4.18438832e-01 5.58870590e-01] [3.11180221e-01 5.81561168e-01 5.88705902e-02] [3.11180221e-01 4.18438832e-01 9.41129410e-01] [6.88819779e-01 5.81561168e-01 4.41129410e-01]] cellpar = Cell([[16.94988098936412, -6.554196147221022e-35, 0.0], [-1.1335498625822265e-34, 12.819139040110178, 0.0], [0.0, 0.0, 9.995720257893725]]) forces = [[ 6.04025379e-37 -6.83082904e-02 -7.88523293e-30] [-6.04025379e-37 6.83082904e-02 7.88523293e-30] [ 6.04025379e-37 -6.83082904e-02 -7.88523293e-30] [-6.04025379e-37 6.83082904e-02 7.88523293e-30] [ 2.09341810e+00 -8.09484909e-36 0.00000000e+00] [-2.09341810e+00 8.09484909e-36 -1.97130823e-30] [ 2.09341810e+00 -8.09484909e-36 0.00000000e+00] [-2.09341810e+00 8.09484909e-36 0.00000000e+00] [-2.09341810e+00 8.09484909e-36 0.00000000e+00] [ 2.09341810e+00 -8.09484909e-36 0.00000000e+00] [-2.09341810e+00 8.09484909e-36 0.00000000e+00] [ 2.09341810e+00 -8.09484909e-36 0.00000000e+00] [-1.14500810e-37 1.29487185e-02 -2.61779669e-02] [ 1.14500810e-37 -1.29487185e-02 -2.61779669e-02] [-1.14500810e-37 1.29487185e-02 2.61779669e-02] [ 1.14500810e-37 -1.29487185e-02 2.61779669e-02] [-1.14500810e-37 1.29487185e-02 -2.61779669e-02] [ 1.14500810e-37 -1.29487185e-02 -2.61779669e-02] [-1.14500810e-37 1.29487185e-02 2.61779669e-02] [ 1.14500810e-37 -1.29487185e-02 2.61779669e-02] [ 8.14554440e-36 -9.21166944e-01 -2.29573905e-01] [-8.14554440e-36 9.21166944e-01 -2.29573905e-01] [ 8.14554440e-36 -9.21166944e-01 2.29573905e-01] [-8.14554440e-36 9.21166944e-01 2.29573905e-01] [ 8.14554440e-36 -9.21166944e-01 -2.29573905e-01] [-8.14554440e-36 9.21166944e-01 -2.29573905e-01] [ 8.14554440e-36 -9.21166944e-01 2.29573905e-01] [-8.14554440e-36 9.21166944e-01 2.29573905e-01] [-2.54933387e-02 -9.67935210e-03 0.00000000e+00] [ 2.54933387e-02 9.67935210e-03 -2.46413529e-30] [ 2.54933387e-02 -9.67935210e-03 0.00000000e+00] [-2.54933387e-02 9.67935210e-03 1.97130823e-30] [-2.54933387e-02 -9.67935210e-03 0.00000000e+00] [ 2.54933387e-02 9.67935210e-03 -1.97130823e-30] [ 2.54933387e-02 -9.67935210e-03 0.00000000e+00] [-2.54933387e-02 9.67935210e-03 -1.97130823e-30] [ 1.19794191e-01 5.29909471e-02 0.00000000e+00] [-1.19794191e-01 -5.29909471e-02 -7.88523293e-30] [-1.19794191e-01 5.29909471e-02 1.57704659e-29] [ 1.19794191e-01 -5.29909471e-02 -7.88523293e-30] [ 1.19794191e-01 5.29909471e-02 0.00000000e+00] [-1.19794191e-01 -5.29909471e-02 1.97130823e-30] [-1.19794191e-01 5.29909471e-02 1.57704659e-29] [ 1.19794191e-01 -5.29909471e-02 -1.18278494e-29] [-2.74589102e-03 -4.90501903e-03 7.05707189e-03] [ 2.74589102e-03 4.90501903e-03 7.05707189e-03] [ 2.74589102e-03 -4.90501903e-03 -7.05707189e-03] [-2.74589102e-03 4.90501903e-03 -7.05707189e-03] [-2.74589102e-03 -4.90501903e-03 7.05707189e-03] [ 2.74589102e-03 4.90501903e-03 7.05707189e-03] [ 2.74589102e-03 -4.90501903e-03 -7.05707189e-03] [-2.74589102e-03 4.90501903e-03 -7.05707189e-03] [ 2.74589102e-03 4.90501903e-03 -7.05707189e-03] [-2.74589102e-03 -4.90501903e-03 -7.05707189e-03] [-2.74589102e-03 4.90501903e-03 7.05707189e-03] [ 2.74589102e-03 -4.90501903e-03 7.05707189e-03] [ 2.74589102e-03 4.90501903e-03 -7.05707189e-03] [-2.74589102e-03 -4.90501903e-03 -7.05707189e-03] [-2.74589102e-03 4.90501903e-03 7.05707189e-03] [ 2.74589102e-03 -4.90501903e-03 7.05707189e-03] [ 2.30046780e-01 5.58207418e-02 -4.83808720e-02] [-2.30046780e-01 -5.58207418e-02 -4.83808720e-02] [-2.30046780e-01 5.58207418e-02 4.83808720e-02] [ 2.30046780e-01 -5.58207418e-02 4.83808720e-02] [ 2.30046780e-01 5.58207418e-02 -4.83808720e-02] [-2.30046780e-01 -5.58207418e-02 -4.83808720e-02] [-2.30046780e-01 5.58207418e-02 4.83808720e-02] [ 2.30046780e-01 -5.58207418e-02 4.83808720e-02] [-2.30046780e-01 -5.58207418e-02 4.83808720e-02] [ 2.30046780e-01 5.58207418e-02 4.83808720e-02] [ 2.30046780e-01 -5.58207418e-02 -4.83808720e-02] [-2.30046780e-01 5.58207418e-02 -4.83808720e-02] [-2.30046780e-01 -5.58207418e-02 4.83808720e-02] [ 2.30046780e-01 5.58207418e-02 4.83808720e-02] [ 2.30046780e-01 -5.58207418e-02 -4.83808720e-02] [-2.30046780e-01 5.58207418e-02 -4.83808720e-02] [-2.09450009e-02 2.64237421e-02 -3.36052838e-02] [ 2.09450009e-02 -2.64237421e-02 -3.36052838e-02] [ 2.09450009e-02 2.64237421e-02 3.36052838e-02] [-2.09450009e-02 -2.64237421e-02 3.36052838e-02] [-2.09450009e-02 2.64237421e-02 -3.36052838e-02] [ 2.09450009e-02 -2.64237421e-02 -3.36052838e-02] [ 2.09450009e-02 2.64237421e-02 3.36052838e-02] [-2.09450009e-02 -2.64237421e-02 3.36052838e-02] [ 2.09450009e-02 -2.64237421e-02 3.36052838e-02] [-2.09450009e-02 2.64237421e-02 3.36052838e-02] [-2.09450009e-02 -2.64237421e-02 -3.36052838e-02] [ 2.09450009e-02 2.64237421e-02 -3.36052838e-02] [ 2.09450009e-02 -2.64237421e-02 3.36052838e-02] [-2.09450009e-02 2.64237421e-02 3.36052838e-02] [-2.09450009e-02 -2.64237421e-02 -3.36052838e-02] [ 2.09450009e-02 2.64237421e-02 -3.36052838e-02]] stress = [9.50338088e-03 1.76521271e-03 4.85116087e-03 0.00000000e+00 0.00000000e+00 9.07717832e-34] energy per atom = -4.5646556400343625 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0