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 15:58:40 -390.213075 3.999971 BFGS: 1 15:58:41 -407.258050 1.637174 BFGS: 2 15:58:41 -408.039050 0.968025 BFGS: 3 15:58:41 -408.521083 0.495959 BFGS: 4 15:58:41 -408.791090 0.631811 BFGS: 5 15:58:42 -409.065245 1.131445 BFGS: 6 15:58:42 -359.791601 3.465610 BFGS: 7 15:58:42 -360.061584 3.433736 BFGS: 8 15:58:42 -360.400049 3.398138 BFGS: 9 15:58:42 -365.604820 3.353990 BFGS: 10 15:58:42 -366.302087 3.371448 BFGS: 11 15:58:42 -367.658109 3.407384 BFGS: 12 15:58:42 -368.754629 3.420894 BFGS: 13 15:58:42 -418.978075 1.348459 BFGS: 14 15:58:42 -419.568507 1.598583 BFGS: 15 15:58:43 -408.330855 1.704900 BFGS: 16 15:58:43 -408.884854 1.434554 BFGS: 17 15:58:43 -409.564411 1.216325 BFGS: 18 15:58:43 -418.817943 1.941475 BFGS: 19 15:58:43 -419.439978 1.968484 BFGS: 20 15:58:43 -409.246360 1.337391 BFGS: 21 15:58:43 -409.553389 1.302655 BFGS: 22 15:58:43 -419.068631 1.869155 BFGS: 23 15:58:43 -419.620184 1.944787 BFGS: 24 15:58:43 -409.165501 1.348127 BFGS: 25 15:58:44 -409.488642 1.318459 BFGS: 26 15:58:44 -419.211023 1.872492 BFGS: 27 15:58:44 -419.756002 1.942198 BFGS: 28 15:58:44 -409.088141 1.356011 BFGS: 29 15:58:44 -409.417215 1.318466 BFGS: 30 15:58:44 -419.335609 1.889539 BFGS: 31 15:58:44 -419.881171 1.940084 BFGS: 32 15:58:45 -409.009291 1.366936 BFGS: 33 15:58:45 -409.343979 1.316526 BFGS: 34 15:58:45 -419.454699 1.910308 BFGS: 35 15:58:45 -420.001616 1.936617 BFGS: 36 15:58:45 -408.930548 1.380591 BFGS: 37 15:58:45 -409.271367 1.315624 BFGS: 38 15:58:45 -419.570834 1.930893 BFGS: 39 15:58:46 -409.584001 1.316505 BFGS: 40 15:58:46 -419.892505 1.947641 BFGS: 41 15:58:46 -420.024327 1.940692 BFGS: 42 15:58:46 -408.959623 1.371189 BFGS: 43 15:58:46 -409.278735 1.309326 BFGS: 44 15:58:46 -419.604662 1.938248 BFGS: 45 15:58:46 -409.575715 1.308714 BFGS: 46 15:58:46 -419.932170 1.952552 BFGS: 47 15:58:46 -409.648538 1.319329 BFGS: 48 15:58:46 -420.012288 1.948113 BFGS: 49 15:58:46 -420.044170 1.945756 BFGS: 50 15:58:46 -409.299305 1.313954 BFGS: 51 15:58:46 -409.449704 1.301819 BFGS: 52 15:58:46 -419.627434 1.944223 BFGS: 53 15:58:46 -420.087515 1.948183 BFGS: 54 15:58:47 -409.223509 1.319182 BFGS: 55 15:58:47 -409.400600 1.297701 BFGS: 56 15:58:47 -419.609757 1.945394 BFGS: 57 15:58:47 -409.634429 1.306972 BFGS: 58 15:58:47 -419.928946 1.961822 BFGS: 59 15:58:47 -420.053715 1.956417 BFGS: 60 15:58:47 -409.302716 1.305535 BFGS: 61 15:58:47 -409.460059 1.293368 BFGS: 62 15:58:47 -419.616586 1.946690 BFGS: 63 15:58:47 -420.102691 1.957263 BFGS: 64 15:58:47 -409.220274 1.314144 BFGS: 65 15:58:47 -409.405040 1.290874 BFGS: 66 15:58:47 -419.603449 1.947616 BFGS: 67 15:58:47 -420.155651 1.957048 BFGS: 68 15:58:47 -409.127863 1.330159 BFGS: 69 15:58:47 -409.344448 1.291254 BFGS: 70 15:58:48 -419.687269 1.962210 BFGS: 71 15:58:48 -409.593708 1.289692 BFGS: 72 15:58:48 -420.031886 1.971877 BFGS: 73 15:58:48 -420.165812 1.961432 BFGS: 74 15:58:48 -409.197778 1.313442 BFGS: 75 15:58:48 -409.384352 1.285142 BFGS: 76 15:58:48 -419.667119 1.962837 BFGS: 77 15:58:48 -409.624484 1.289041 BFGS: 78 15:58:48 -420.009017 1.977025 BFGS: 79 15:58:48 -420.141887 1.968673 BFGS: 80 15:58:48 -409.264991 1.299828 BFGS: 81 15:58:49 -409.432719 1.280249 BFGS: 82 15:58:49 -419.687243 1.966992 BFGS: 83 15:58:49 -420.205882 1.966245 BFGS: 84 15:58:49 -409.173108 1.315139 BFGS: 85 15:58:49 -409.367925 1.281237 BFGS: 86 15:58:49 -419.710586 1.973230 BFGS: 87 15:58:49 -409.609149 1.280386 BFGS: 88 15:58:49 -420.060965 1.982827 BFGS: 89 15:58:49 -420.196264 1.972017 BFGS: 90 15:58:49 -409.231986 1.301543 BFGS: 91 15:58:50 -409.406886 1.275926 BFGS: 92 15:58:50 -419.732653 1.978181 BFGS: 93 15:58:50 -420.269007 1.967271 BFGS: 94 15:58:50 -409.135342 1.321159 BFGS: 95 15:58:50 -409.337324 1.279344 BFGS: 96 15:58:50 -419.786792 1.987214 BFGS: 97 15:58:50 -409.575886 1.270397 BFGS: 98 15:58:50 -420.140877 1.986200 BFGS: 99 15:58:50 -420.276016 1.971320 BFGS: 100 15:58:50 -409.185323 1.307160 BFGS: 101 15:58:50 -409.366059 1.273349 BFGS: 102 15:58:51 -419.810398 1.992531 BFGS: 103 15:58:51 -409.587952 1.267598 BFGS: 104 15:58:51 -420.148464 1.989900 BFGS: 105 15:58:51 -420.276959 1.975914 BFGS: 106 15:58:51 -409.227821 1.295803 BFGS: 107 15:58:51 -409.392501 1.268141 BFGS: 108 15:58:51 -419.851846 1.998168 BFGS: 109 15:58:51 -409.594669 1.264843 BFGS: 110 15:58:51 -420.166992 1.992321 BFGS: 111 15:58:51 -420.286198 1.978994 BFGS: 112 15:58:51 -409.259736 1.287405 BFGS: 113 15:58:51 -409.410974 1.264076 BFGS: 114 15:58:51 -419.896493 2.003120 BFGS: 115 15:58:51 -409.596105 1.261908 BFGS: 116 15:58:52 -420.190956 1.993967 BFGS: 117 15:58:52 -420.301787 1.980954 BFGS: 118 15:58:52 -409.283357 1.280953 BFGS: 119 15:58:52 -409.423113 1.260668 BFGS: 120 15:58:52 -419.943352 2.007327 BFGS: 121 15:58:52 -409.593353 1.258752 BFGS: 122 15:58:52 -420.219072 1.994926 BFGS: 123 15:58:52 -420.322334 1.982007 BFGS: 124 15:58:52 -409.300326 1.275794 BFGS: 125 15:58:52 -409.430127 1.257630 BFGS: 126 15:58:52 -419.991730 2.010718 BFGS: 127 15:58:52 -409.587237 1.255392 BFGS: 128 15:58:52 -420.250394 1.995229 BFGS: 129 15:58:52 -420.346798 1.982271 BFGS: 130 15:58:52 -409.311868 1.271508 BFGS: 131 15:58:52 -409.432936 1.254795 BFGS: 132 15:58:52 -420.041113 2.013234 BFGS: 133 15:58:52 -409.578397 1.251873 BFGS: 134 15:58:53 -420.284198 1.994885 BFGS: 135 15:58:53 -409.613649 1.254370 BFGS: 136 15:58:53 -420.340929 1.987237 BFGS: 137 15:58:53 -420.361973 1.984133 BFGS: 138 15:58:53 -409.446427 1.253397 BFGS: 139 15:58:53 -409.512430 1.249416 BFGS: 140 15:58:53 -420.187741 2.007802 BFGS: 141 15:58:53 -409.593570 1.250425 BFGS: 142 15:58:53 -420.332745 1.991921 BFGS: 143 15:58:53 -420.385636 1.984083 BFGS: 144 15:58:53 -409.445406 1.251100 BFGS: 145 15:58:54 -409.508191 1.247141 BFGS: 146 15:58:54 -420.221903 2.007839 BFGS: 147 15:58:54 -409.584689 1.247377 BFGS: 148 15:58:54 -420.359689 1.991445 BFGS: 149 15:58:54 -409.603330 1.248214 BFGS: 150 15:58:54 -420.391857 1.986961 BFGS: 151 15:58:54 -409.608339 1.248351 BFGS: 152 15:58:54 -420.399859 1.986305 BFGS: 153 15:58:54 -420.402581 1.986255 BFGS: 154 15:58:54 -420.446942 1.985221 BFGS: 155 15:58:54 -420.490425 1.983576 BFGS: 156 15:58:54 -420.533069 1.981240 BFGS: 157 15:58:55 -420.574910 1.978149 BFGS: 158 15:58:55 -420.615978 1.974243 BFGS: 159 15:58:55 -420.656302 1.969467 BFGS: 160 15:58:55 -420.695910 1.963768 BFGS: 161 15:58:55 -420.734831 1.957093 BFGS: 162 15:58:55 -420.773093 1.949391 BFGS: 163 15:58:55 -420.810728 1.940607 BFGS: 164 15:58:55 -420.847767 1.930686 BFGS: 165 15:58:55 -409.280452 1.222351 BFGS: 166 15:58:55 -409.302820 1.218388 BFGS: 167 15:58:55 -409.336995 1.213505 BFGS: 168 15:58:56 -409.369511 1.209873 BFGS: 169 15:58:56 -409.400468 1.207337 BFGS: 170 15:58:56 -409.429950 1.205806 BFGS: 171 15:58:56 -409.458033 1.205237 BFGS: 172 15:58:56 -409.484791 1.205615 BFGS: 173 15:58:56 -409.510299 1.206944 BFGS: 174 15:58:56 -409.534632 1.209244 BFGS: 175 15:58:56 -409.557870 1.212547 BFGS: 176 15:58:56 -409.580094 1.216893 BFGS: 177 15:58:56 -409.601392 1.222333 BFGS: 178 15:58:57 -409.621856 1.228925 BFGS: 179 15:58:57 -409.641583 1.236736 BFGS: 180 15:58:57 -409.660677 1.245839 BFGS: 181 15:58:57 -409.679245 1.256316 BFGS: 182 15:58:57 -409.697399 1.268255 BFGS: 183 15:58:57 -409.715255 1.281748 BFGS: 184 15:58:57 -409.732930 1.296894 BFGS: 185 15:58:57 -409.750542 1.313789 BFGS: 186 15:58:57 -419.836758 1.962342 BFGS: 187 15:58:57 -419.901637 1.971944 BFGS: 188 15:58:57 -409.746671 1.303912 BFGS: 189 15:58:58 -419.959714 1.979440 BFGS: 190 15:58:58 -419.973613 1.981171 BFGS: 191 15:58:58 -420.000715 1.984803 BFGS: 192 15:58:58 -420.026228 1.988557 BFGS: 193 15:58:58 -420.050257 1.992436 BFGS: 194 15:58:58 -420.072897 1.996429 BFGS: 195 15:58:58 -420.094245 2.000519 BFGS: 196 15:58:58 -420.114397 2.004685 BFGS: 197 15:58:59 -420.133454 2.008901 BFGS: 198 15:58:59 -420.151526 2.013139 BFGS: 199 15:58:59 -420.168732 2.017366 BFGS: 200 15:58:59 -420.185203 2.021545 BFGS: 201 15:58:59 -420.201087 2.025635 BFGS: 202 15:58:59 -420.216545 2.029588 BFGS: 203 15:58:59 -420.231756 2.033348 BFGS: 204 15:58:59 -420.246917 2.036848 BFGS: 205 15:58:59 -420.262239 2.040014 BFGS: 206 15:58:59 -420.277946 2.042755 BFGS: 207 15:58:59 -420.294269 2.044970 BFGS: 208 15:58:59 -420.311443 2.046539 BFGS: 209 15:58:59 -420.329700 2.047331 BFGS: 210 15:58:59 -420.349268 2.047196 BFGS: 211 15:58:59 -420.370363 2.045969 BFGS: 212 15:58:59 -420.393188 2.043471 BFGS: 213 15:58:59 -420.417937 2.039506 BFGS: 214 15:58:59 -420.444790 2.033862 BFGS: 215 15:58:59 -420.473919 2.026313 BFGS: 216 15:58:59 -420.505489 2.016613 BFGS: 217 15:58:59 -420.539663 2.004496 BFGS: 218 15:58:59 -420.576604 1.989675 BFGS: 219 15:58:59 -420.616483 1.971834 BFGS: 220 15:59:00 -420.659483 1.950623 BFGS: 221 15:59:00 -408.902366 1.198652 BFGS: 222 15:59:00 -408.955108 1.193060 BFGS: 223 15:59:00 -409.006261 1.188666 BFGS: 224 15:59:00 -409.055932 1.185233 BFGS: 225 15:59:00 -409.104195 1.182626 BFGS: 226 15:59:00 -409.151111 1.180773 BFGS: 227 15:59:00 -409.196733 1.179641 BFGS: 228 15:59:00 -409.241114 1.179224 BFGS: 229 15:59:00 -409.284307 1.179532 BFGS: 230 15:59:00 -409.326366 1.180589 BFGS: 231 15:59:00 -409.367348 1.182431 BFGS: 232 15:59:00 -409.407312 1.185100 BFGS: 233 15:59:00 -420.570697 2.020621 BFGS: 234 15:59:00 -409.437168 1.186008 BFGS: 235 15:59:00 -409.450217 1.185575 BFGS: 236 15:59:00 -409.470637 1.185642 BFGS: 237 15:59:00 -409.489285 1.186378 BFGS: 238 15:59:00 -409.506283 1.187703 BFGS: 239 15:59:00 -409.521767 1.189573 BFGS: 240 15:59:00 -409.535894 1.191980 BFGS: 241 15:59:00 -409.548855 1.194939 BFGS: 242 15:59:00 -409.560881 1.198490 BFGS: 243 15:59:00 -409.572252 1.202700 BFGS: 244 15:59:00 -409.583302 1.207665 BFGS: 245 15:59:00 -409.594418 1.213516 BFGS: 246 15:59:00 -409.606029 1.220419 BFGS: 247 15:59:01 -409.618578 1.228578 BFGS: 248 15:59:01 -409.632488 1.238236 BFGS: 249 15:59:01 -409.648134 1.249665 BFGS: 250 15:59:01 -409.665821 1.263166 BFGS: 251 15:59:01 -409.685765 1.279052 BFGS: 252 15:59:01 -420.040742 1.980765 BFGS: 253 15:59:01 -420.095345 1.987619 BFGS: 254 15:59:01 -409.696723 1.273800 BFGS: 255 15:59:01 -420.151431 1.996242 BFGS: 256 15:59:01 -420.166592 2.002590 BFGS: 257 15:59:01 -420.179981 2.008895 BFGS: 258 15:59:01 -420.191741 2.015217 BFGS: 259 15:59:01 -420.202058 2.021596 BFGS: 260 15:59:01 -420.211189 2.028061 BFGS: 261 15:59:01 -420.219497 2.034632 BFGS: 262 15:59:01 -420.227486 2.041317 BFGS: 263 15:59:01 -420.235830 2.048101 BFGS: 264 15:59:01 -420.245339 2.054931 BFGS: 265 15:59:01 -420.256868 2.061696 BFGS: 266 15:59:01 -420.271223 2.068216 BFGS: 267 15:59:01 -420.289107 2.074237 BFGS: 268 15:59:01 -420.311106 2.079431 BFGS: 269 15:59:01 -409.591073 1.171412 BFGS: 270 15:59:01 -409.615547 1.177753 BFGS: 271 15:59:01 -409.638540 1.184996 BFGS: 272 15:59:01 -420.322617 2.069071 BFGS: 273 15:59:01 -409.659891 1.191961 BFGS: 274 15:59:01 -409.668123 1.195054 BFGS: 275 15:59:01 -409.674333 1.199279 BFGS: 276 15:59:01 -409.678931 1.204981 BFGS: 277 15:59:01 -409.682817 1.213019 BFGS: 278 15:59:01 -409.687658 1.224227 BFGS: 279 15:59:01 -420.291688 2.016638 BFGS: 280 15:59:01 -409.694388 1.231340 BFGS: 281 15:59:01 -409.697666 1.231240 BFGS: 282 15:59:01 -420.297442 2.034961 BFGS: 283 15:59:02 -420.305228 2.034419 BFGS: 284 15:59:02 -409.669659 1.207423 BFGS: 285 15:59:02 -409.684711 1.215016 BFGS: 286 15:59:02 -420.296004 2.038685 BFGS: 287 15:59:02 -409.693604 1.220576 BFGS: 288 15:59:02 -420.311947 2.038516 BFGS: 289 15:59:02 -409.695447 1.221673 BFGS: 290 15:59:02 -409.696575 1.222396 BFGS: 291 15:59:02 -420.223204 2.035391 BFGS: 292 15:59:02 -420.285675 2.037619 BFGS: 293 15:59:02 -409.650974 1.195688 BFGS: 294 15:59:02 -409.677864 1.210282 BFGS: 295 15:59:02 -420.237687 2.035592 BFGS: 296 15:59:02 -420.308304 2.038757 BFGS: 297 15:59:02 -409.616888 1.179343 BFGS: 298 15:59:02 -409.655170 1.198081 BFGS: 299 15:59:02 -420.254299 2.035958 BFGS: 300 15:59:02 -409.685548 1.215623 BFGS: 301 15:59:02 -420.306582 2.038328 BFGS: 302 15:59:02 -409.691854 1.219564 BFGS: 303 15:59:02 -409.695678 1.221928 BFGS: 304 15:59:02 -420.071312 2.018622 BFGS: 305 15:59:02 -420.242983 2.035138 BFGS: 306 15:59:02 -409.595108 1.172400 BFGS: 307 15:59:02 -409.657516 1.200894 BFGS: 308 15:59:02 -420.134765 2.026345 BFGS: 309 15:59:02 -420.296763 2.038042 BFGS: 310 15:59:02 -409.545888 1.156435 BFGS: 311 15:59:02 -409.621123 1.185528 BFGS: 312 15:59:02 -420.188277 2.030903 BFGS: 313 15:59:02 -409.679828 1.213781 BFGS: 314 15:59:02 -420.291400 2.037214 BFGS: 315 15:59:03 -409.691797 1.220072 BFGS: 316 15:59:03 -409.699054 1.223901 BFGS: 317 15:59:03 -420.009759 2.016957 BFGS: 318 15:59:03 -420.218174 2.035538 BFGS: 319 15:59:03 -409.581127 1.173896 BFGS: 320 15:59:03 -409.653197 1.201766 BFGS: 321 15:59:03 -420.097274 2.027496 BFGS: 322 15:59:03 -420.288494 2.038283 BFGS: 323 15:59:03 -409.530255 1.160051 BFGS: 324 15:59:03 -409.611338 1.186282 BFGS: 325 15:59:03 -420.168701 2.033069 BFGS: 326 15:59:03 -409.677887 1.213419 BFGS: 327 15:59:03 -420.286142 2.037950 BFGS: 328 15:59:03 -409.691939 1.219720 BFGS: 329 15:59:03 -409.700517 1.223625 BFGS: 330 15:59:03 -420.003028 2.022310 BFGS: 331 15:59:04 -420.210381 2.037500 BFGS: 332 15:59:04 -409.581739 1.179325 BFGS: 333 15:59:04 -409.653499 1.203625 BFGS: 334 15:59:04 -420.091192 2.031533 BFGS: 335 15:59:04 -420.284706 2.039075 BFGS: 336 15:59:04 -409.531652 1.167068 BFGS: 337 15:59:04 -409.609947 1.189122 BFGS: 338 15:59:04 -420.166495 2.036279 BFGS: 339 15:59:04 -409.677429 1.213192 BFGS: 340 15:59:04 -420.284970 2.038991 BFGS: 341 15:59:04 -409.692144 1.218995 BFGS: 342 15:59:04 -409.701174 1.222634 BFGS: 343 15:59:04 -420.010148 2.027766 BFGS: 344 15:59:04 -420.208892 2.039442 BFGS: 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9901 16:06:34 -419.993111 1.878712 BFGS: 9902 16:06:34 -420.043776 1.874520 BFGS: 9903 16:06:34 -409.617308 1.444475 BFGS: 9904 16:06:34 -409.754665 1.440485 BFGS: 9905 16:06:34 -419.871076 1.884312 BFGS: 9906 16:06:34 -409.876634 1.445460 BFGS: 9907 16:06:34 -419.997395 1.878483 BFGS: 9908 16:06:34 -409.904311 1.448011 BFGS: 9909 16:06:34 -420.026701 1.876062 BFGS: 9910 16:06:34 -420.038939 1.874947 BFGS: 9911 16:06:34 -409.621230 1.445018 BFGS: 9912 16:06:34 -409.758245 1.441047 BFGS: 9913 16:06:34 -419.866714 1.884464 BFGS: 9914 16:06:34 -409.879748 1.445951 BFGS: 9915 16:06:34 -419.993323 1.878676 BFGS: 9916 16:06:34 -420.043898 1.874485 BFGS: 9917 16:06:34 -409.617747 1.444508 BFGS: 9918 16:06:35 -409.754841 1.440534 BFGS: 9919 16:06:35 -419.871526 1.884290 BFGS: 9920 16:06:35 -409.876604 1.445491 BFGS: 9921 16:06:35 -419.997599 1.878447 BFGS: 9922 16:06:35 -409.904240 1.448033 BFGS: 9923 16:06:35 -420.026852 1.876027 BFGS: 9924 16:06:35 -420.039069 1.874913 BFGS: 9925 16:06:35 -409.621660 1.445049 BFGS: 9926 16:06:35 -409.758415 1.441094 BFGS: 9927 16:06:35 -419.867169 1.884441 BFGS: 9928 16:06:35 -409.879714 1.445980 BFGS: 9929 16:06:35 -419.993532 1.878641 BFGS: 9930 16:06:35 -420.044018 1.874451 BFGS: 9931 16:06:35 -409.618184 1.444539 BFGS: 9932 16:06:35 -409.755017 1.440583 BFGS: 9933 16:06:35 -419.871970 1.884266 BFGS: 9934 16:06:35 -409.876576 1.445523 BFGS: 9935 16:06:35 -419.997801 1.878411 BFGS: 9936 16:06:35 -409.904169 1.448055 BFGS: 9937 16:06:36 -420.027000 1.875992 BFGS: 9938 16:06:36 -420.039196 1.874878 BFGS: 9939 16:06:36 -409.622088 1.445078 BFGS: 9940 16:06:36 -409.758584 1.441140 BFGS: 9941 16:06:36 -419.867618 1.884419 BFGS: 9942 16:06:36 -409.879682 1.446010 BFGS: 9943 16:06:36 -419.993738 1.878605 BFGS: 9944 16:06:36 -420.044136 1.874416 BFGS: 9945 16:06:36 -409.618618 1.444570 BFGS: 9946 16:06:36 -409.755192 1.440631 BFGS: 9947 16:06:36 -419.872410 1.884243 BFGS: 9948 16:06:36 -409.876549 1.445554 BFGS: 9949 16:06:36 -419.997999 1.878375 BFGS: 9950 16:06:36 -409.904101 1.448077 BFGS: 9951 16:06:36 -420.027146 1.875957 BFGS: 9952 16:06:36 -420.039321 1.874844 BFGS: 9953 16:06:36 -409.622513 1.445107 BFGS: 9954 16:06:36 -409.758753 1.441186 BFGS: 9955 16:06:36 -419.868062 1.884396 BFGS: 9956 16:06:36 -409.879651 1.446039 BFGS: 9957 16:06:37 -419.993941 1.878570 BFGS: 9958 16:06:37 -420.044252 1.874382 BFGS: 9959 16:06:37 -409.619048 1.444601 BFGS: 9960 16:06:37 -409.755365 1.440678 BFGS: 9961 16:06:37 -419.872845 1.884220 BFGS: 9962 16:06:37 -409.876522 1.445584 BFGS: 9963 16:06:37 -419.998195 1.878339 BFGS: 9964 16:06:37 -409.904033 1.448099 BFGS: 9965 16:06:37 -420.027290 1.875922 BFGS: 9966 16:06:37 -420.039445 1.874810 BFGS: 9967 16:06:37 -409.622934 1.445135 BFGS: 9968 16:06:37 -409.758920 1.441231 BFGS: 9969 16:06:37 -419.868502 1.884373 BFGS: 9970 16:06:37 -409.879620 1.446069 BFGS: 9971 16:06:37 -419.994142 1.878534 BFGS: 9972 16:06:37 -420.044367 1.874349 BFGS: 9973 16:06:37 -409.619474 1.444630 BFGS: 9974 16:06:37 -409.755538 1.440725 BFGS: 9975 16:06:37 -419.873276 1.884196 BFGS: 9976 16:06:37 -409.876496 1.445615 BFGS: 9977 16:06:38 -419.998390 1.878304 BFGS: 9978 16:06:38 -409.903966 1.448121 BFGS: 9979 16:06:38 -420.027433 1.875888 BFGS: 9980 16:06:38 -420.039567 1.874777 BFGS: 9981 16:06:38 -409.623352 1.445163 BFGS: 9982 16:06:38 -409.759086 1.441276 BFGS: 9983 16:06:38 -419.868937 1.884349 BFGS: 9984 16:06:38 -409.879590 1.446098 BFGS: 9985 16:06:38 -419.994341 1.878499 BFGS: 9986 16:06:38 -420.044481 1.874315 BFGS: 9987 16:06:38 -409.619898 1.444659 BFGS: 9988 16:06:38 -409.755709 1.440771 BFGS: 9989 16:06:38 -419.873703 1.884172 BFGS: 9990 16:06:38 -409.876471 1.445646 BFGS: 9991 16:06:38 -419.998582 1.878269 BFGS: 9992 16:06:38 -409.903900 1.448143 BFGS: 9993 16:06:38 -420.027574 1.875854 BFGS: 9994 16:06:38 -420.039688 1.874744 BFGS: 9995 16:06:38 -409.623767 1.445190 BFGS: 9996 16:06:38 -409.759251 1.441320 BFGS: 9997 16:06:38 -419.869368 1.884326 BFGS: 9998 16:06:39 -409.879561 1.446127 BFGS: 9999 16:06:39 -419.994538 1.878465 BFGS: 10000 16:06:39 -420.044593 1.874282 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.8509663002769914 eV/Angstrom Maximum stress component: 0.012737027194523116 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 = [[0.00000000e+00 1.43112965e-01 2.50000000e-01] [6.44386369e-32 8.56887035e-01 7.50000000e-01] [5.00000000e-01 6.43112965e-01 2.50000000e-01] [5.00000000e-01 3.56887035e-01 7.50000000e-01] [3.85344277e-01 1.38122874e-16 3.60231984e-32] [6.14655723e-01 1.38122874e-16 5.00000000e-01] [8.85344277e-01 5.00000000e-01 3.10251251e-32] [1.14655723e-01 5.00000000e-01 5.00000000e-01] [6.14655723e-01 1.38122874e-16 0.00000000e+00] [3.85344277e-01 1.38122874e-16 5.00000000e-01] [1.14655723e-01 5.00000000e-01 0.00000000e+00] [8.85344277e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.55746222e-01 5.58848691e-01] [2.40609000e-38 2.44253778e-01 5.88486909e-02] [1.51982401e-33 7.55746222e-01 9.41151309e-01] [1.15602523e-35 2.44253778e-01 4.41151309e-01] [5.00000000e-01 2.55746222e-01 5.58848691e-01] [5.00000000e-01 7.44253778e-01 5.88486909e-02] [5.00000000e-01 2.55746222e-01 9.41151309e-01] [5.00000000e-01 7.44253778e-01 4.41151309e-01] [4.90589812e-36 5.88440182e-01 6.31452927e-01] [2.28739262e-35 4.11559818e-01 1.31452927e-01] [6.06279579e-36 5.88440182e-01 8.68547073e-01] [0.00000000e+00 4.11559818e-01 3.68547073e-01] [5.00000000e-01 8.84401823e-02 6.31452927e-01] [5.00000000e-01 9.11559818e-01 1.31452927e-01] [5.00000000e-01 8.84401823e-02 8.68547073e-01] [5.00000000e-01 9.11559818e-01 3.68547073e-01] [1.13803697e-01 4.38324030e-02 2.50000000e-01] [8.86196303e-01 9.56167597e-01 7.50000000e-01] [8.86196303e-01 4.38324030e-02 2.50000000e-01] [1.13803697e-01 9.56167597e-01 7.50000000e-01] [6.13803697e-01 5.43832403e-01 2.50000000e-01] [3.86196303e-01 4.56167597e-01 7.50000000e-01] [3.86196303e-01 5.43832403e-01 2.50000000e-01] [6.13803697e-01 4.56167597e-01 7.50000000e-01] [4.30069089e-01 3.70996231e-01 2.50000000e-01] [5.69930911e-01 6.29003769e-01 7.50000000e-01] [5.69930911e-01 3.70996231e-01 2.50000000e-01] [4.30069089e-01 6.29003769e-01 7.50000000e-01] [9.30069089e-01 8.70996231e-01 2.50000000e-01] [6.99309109e-02 1.29003769e-01 7.50000000e-01] [6.99309109e-02 8.70996231e-01 2.50000000e-01] [9.30069089e-01 1.29003769e-01 7.50000000e-01] [6.18064688e-01 2.87610357e-01 4.39829568e-01] [3.81935312e-01 7.12389643e-01 9.39829568e-01] [3.81935312e-01 2.87610357e-01 6.01704321e-02] [6.18064688e-01 7.12389643e-01 5.60170432e-01] [1.18064688e-01 7.87610357e-01 4.39829568e-01] [8.81935312e-01 2.12389643e-01 9.39829568e-01] [8.81935312e-01 7.87610357e-01 6.01704321e-02] [1.18064688e-01 2.12389643e-01 5.60170432e-01] [3.81935312e-01 7.12389643e-01 5.60170432e-01] [6.18064688e-01 2.87610357e-01 6.01704321e-02] [6.18064688e-01 7.12389643e-01 9.39829568e-01] [3.81935312e-01 2.87610357e-01 4.39829568e-01] [8.81935312e-01 2.12389643e-01 5.60170432e-01] [1.18064688e-01 7.87610357e-01 6.01704321e-02] [1.18064688e-01 2.12389643e-01 9.39829568e-01] [8.81935312e-01 7.87610357e-01 4.39829568e-01] [6.82393046e-01 1.25887875e-01 3.73435464e-01] [3.17606954e-01 8.74112125e-01 8.73435464e-01] [3.17606954e-01 1.25887875e-01 1.26564536e-01] [6.82393046e-01 8.74112125e-01 6.26564536e-01] [1.82393046e-01 6.25887875e-01 3.73435464e-01] [8.17606954e-01 3.74112125e-01 8.73435464e-01] [8.17606954e-01 6.25887875e-01 1.26564536e-01] [1.82393046e-01 3.74112125e-01 6.26564536e-01] [3.17606954e-01 8.74112125e-01 6.26564536e-01] [6.82393046e-01 1.25887875e-01 1.26564536e-01] [6.82393046e-01 8.74112125e-01 8.73435464e-01] [3.17606954e-01 1.25887875e-01 3.73435464e-01] [8.17606954e-01 3.74112125e-01 6.26564536e-01] [1.82393046e-01 6.25887875e-01 1.26564536e-01] [1.82393046e-01 3.74112125e-01 8.73435464e-01] [8.17606954e-01 6.25887875e-01 3.73435464e-01] [8.11792412e-01 8.16906791e-02 4.41061961e-01] [1.88207588e-01 9.18309321e-01 9.41061961e-01] [1.88207588e-01 8.16906791e-02 5.89380388e-02] [8.11792412e-01 9.18309321e-01 5.58938039e-01] [3.11792412e-01 5.81690679e-01 4.41061961e-01] [6.88207588e-01 4.18309321e-01 9.41061961e-01] [6.88207588e-01 5.81690679e-01 5.89380388e-02] [3.11792412e-01 4.18309321e-01 5.58938039e-01] [1.88207588e-01 9.18309321e-01 5.58938039e-01] [8.11792412e-01 8.16906791e-02 5.89380388e-02] [8.11792412e-01 9.18309321e-01 9.41061961e-01] [1.88207588e-01 8.16906791e-02 4.41061961e-01] [6.88207588e-01 4.18309321e-01 5.58938039e-01] [3.11792412e-01 5.81690679e-01 5.89380388e-02] [3.11792412e-01 4.18309321e-01 9.41061961e-01] [6.88207588e-01 5.81690679e-01 4.41061961e-01]] cellpar = Cell([[17.029344584735977, 8.532735773810996e-35, 0.0], [-8.48587151323382e-35, 12.823373333232368, 0.0], [0.0, 0.0, 9.967086132452831]]) forces = [[ 1.27417310e-37 -1.92545896e-02 0.00000000e+00] [-1.27417310e-37 1.92545896e-02 3.46294210e-30] [ 1.27417310e-37 -1.92545896e-02 0.00000000e+00] [-1.27417310e-37 1.92545896e-02 2.45707643e-30] [ 1.85096630e+00 9.27446520e-36 -3.93132229e-30] [-1.85096630e+00 -9.27446520e-36 0.00000000e+00] [ 1.85096630e+00 9.27446520e-36 0.00000000e+00] [-1.85096630e+00 -9.27446520e-36 -9.82830574e-31] [-1.85096630e+00 -9.27446520e-36 3.93132229e-30] [ 1.85096630e+00 9.27446520e-36 0.00000000e+00] [-1.85096630e+00 -9.27446520e-36 0.00000000e+00] [ 1.85096630e+00 9.27446520e-36 9.82830574e-31] [-5.26329913e-38 7.95360259e-03 1.03003838e-02] [ 5.26329913e-38 -7.95360259e-03 1.03003838e-02] [-5.26329913e-38 7.95360259e-03 -1.03003838e-02] [ 5.26329913e-38 -7.95360259e-03 -1.03003838e-02] [-5.26329913e-38 7.95360259e-03 1.03003838e-02] [ 5.26329913e-38 -7.95360259e-03 1.03003838e-02] [-5.26329913e-38 7.95360259e-03 -1.03003838e-02] [ 5.26329913e-38 -7.95360259e-03 -1.03003838e-02] [ 6.39390407e-36 -9.66210941e-01 -2.41210315e-01] [-6.39390407e-36 9.66210941e-01 -2.41210315e-01] [ 6.39390407e-36 -9.66210941e-01 2.41210315e-01] [-6.39390407e-36 9.66210941e-01 2.41210315e-01] [ 6.39390407e-36 -9.66210941e-01 -2.41210315e-01] [-6.39390407e-36 9.66210941e-01 -2.41210315e-01] [ 6.39390407e-36 -9.66210941e-01 2.41210315e-01] [-6.39390407e-36 9.66210941e-01 2.41210315e-01] [ 2.43834291e-02 -2.68862897e-04 1.57252892e-29] [-2.43834291e-02 2.68862897e-04 -1.37596280e-29] [-2.43834291e-02 -2.68862897e-04 1.57252892e-29] [ 2.43834291e-02 2.68862897e-04 -9.82830574e-30] [ 2.43834291e-02 -2.68862897e-04 0.00000000e+00] [-2.43834291e-02 2.68862897e-04 -5.89698344e-30] [-2.43834291e-02 -2.68862897e-04 0.00000000e+00] [ 2.43834291e-02 2.68862897e-04 -5.89698344e-30] [-1.61551157e-03 1.63137606e-04 0.00000000e+00] [ 1.61551157e-03 -1.63137606e-04 0.00000000e+00] [ 1.61551157e-03 1.63137606e-04 0.00000000e+00] [-1.61551157e-03 -1.63137606e-04 0.00000000e+00] [-1.61551157e-03 1.63137606e-04 0.00000000e+00] [ 1.61551157e-03 -1.63137606e-04 0.00000000e+00] [ 1.61551157e-03 1.63137606e-04 0.00000000e+00] [-1.61551157e-03 -1.63137606e-04 0.00000000e+00] [ 5.38259766e-03 -2.37823482e-03 1.23415692e-03] [-5.38259766e-03 2.37823482e-03 1.23415692e-03] [-5.38259766e-03 -2.37823482e-03 -1.23415692e-03] [ 5.38259766e-03 2.37823482e-03 -1.23415692e-03] [ 5.38259766e-03 -2.37823482e-03 1.23415692e-03] [-5.38259766e-03 2.37823482e-03 1.23415692e-03] [-5.38259766e-03 -2.37823482e-03 -1.23415692e-03] [ 5.38259766e-03 2.37823482e-03 -1.23415692e-03] [-5.38259766e-03 2.37823482e-03 -1.23415692e-03] [ 5.38259766e-03 -2.37823482e-03 -1.23415692e-03] [ 5.38259766e-03 2.37823482e-03 1.23415692e-03] [-5.38259766e-03 -2.37823482e-03 1.23415692e-03] [-5.38259766e-03 2.37823482e-03 -1.23415692e-03] [ 5.38259766e-03 -2.37823482e-03 -1.23415692e-03] [ 5.38259766e-03 2.37823482e-03 1.23415692e-03] [-5.38259766e-03 -2.37823482e-03 1.23415692e-03] [ 2.25648130e-03 -2.01228301e-03 -5.29379435e-03] [-2.25648130e-03 2.01228301e-03 -5.29379435e-03] [-2.25648130e-03 -2.01228301e-03 5.29379435e-03] [ 2.25648130e-03 2.01228301e-03 5.29379435e-03] [ 2.25648130e-03 -2.01228301e-03 -5.29379435e-03] [-2.25648130e-03 2.01228301e-03 -5.29379435e-03] [-2.25648130e-03 -2.01228301e-03 5.29379435e-03] [ 2.25648130e-03 2.01228301e-03 5.29379435e-03] [-2.25648130e-03 2.01228301e-03 5.29379435e-03] [ 2.25648130e-03 -2.01228301e-03 5.29379435e-03] [ 2.25648130e-03 2.01228301e-03 -5.29379435e-03] [-2.25648130e-03 -2.01228301e-03 -5.29379435e-03] [-2.25648130e-03 2.01228301e-03 5.29379435e-03] [ 2.25648130e-03 -2.01228301e-03 5.29379435e-03] [ 2.25648130e-03 2.01228301e-03 -5.29379435e-03] [-2.25648130e-03 -2.01228301e-03 -5.29379435e-03] [-7.92586858e-03 -1.23885201e-02 3.78157919e-03] [ 7.92586858e-03 1.23885201e-02 3.78157919e-03] [ 7.92586858e-03 -1.23885201e-02 -3.78157919e-03] [-7.92586858e-03 1.23885201e-02 -3.78157919e-03] [-7.92586858e-03 -1.23885201e-02 3.78157919e-03] [ 7.92586858e-03 1.23885201e-02 3.78157919e-03] [ 7.92586858e-03 -1.23885201e-02 -3.78157919e-03] [-7.92586858e-03 1.23885201e-02 -3.78157919e-03] [ 7.92586858e-03 1.23885201e-02 -3.78157919e-03] [-7.92586858e-03 -1.23885201e-02 -3.78157919e-03] [-7.92586858e-03 1.23885201e-02 3.78157919e-03] [ 7.92586858e-03 -1.23885201e-02 3.78157919e-03] [ 7.92586858e-03 1.23885201e-02 -3.78157919e-03] [-7.92586858e-03 -1.23885201e-02 -3.78157919e-03] [-7.92586858e-03 1.23885201e-02 3.78157919e-03] [ 7.92586858e-03 -1.23885201e-02 3.78157919e-03]] stress = [1.27370272e-02 3.24654508e-03 4.29950762e-03 0.00000000e+00 0.00000000e+00 9.03181214e-34] energy per atom = -4.565702095036585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0