element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 16:35:31 -171.861177 13.799681 BFGS: 1 16:35:31 -189.459124 13.029632 BFGS: 2 16:35:31 -200.590979 11.865555 BFGS: 3 16:35:31 -210.834668 10.950606 BFGS: 4 16:35:32 -220.557517 10.311161 BFGS: 5 16:35:32 -230.155905 9.756747 BFGS: 6 16:35:32 -239.555207 9.442891 BFGS: 7 16:35:32 -248.565995 9.013533 BFGS: 8 16:35:32 -257.202810 8.763696 BFGS: 9 16:35:32 -265.301509 7.862742 BFGS: 10 16:35:32 -272.879108 5.839235 BFGS: 11 16:35:32 -279.537127 3.056343 BFGS: 12 16:35:32 -284.182943 2.129521 BFGS: 13 16:35:33 -287.689771 1.809001 BFGS: 14 16:35:33 -289.054031 1.699217 BFGS: 15 16:35:33 -289.672741 1.533015 BFGS: 16 16:35:33 -290.528823 1.330143 BFGS: 17 16:35:33 -291.010512 1.411600 BFGS: 18 16:35:33 -291.352477 1.433056 BFGS: 19 16:35:33 -291.760747 1.363977 BFGS: 20 16:35:33 -292.319004 1.195076 BFGS: 21 16:35:33 -292.673209 1.104881 BFGS: 22 16:35:33 -292.939281 1.016951 BFGS: 23 16:35:34 -293.164386 1.026985 BFGS: 24 16:35:34 -293.378479 0.991339 BFGS: 25 16:35:34 -293.583202 0.918287 BFGS: 26 16:35:34 -293.769867 0.776092 BFGS: 27 16:35:34 -293.934162 0.671181 BFGS: 28 16:35:34 -294.072880 0.583046 BFGS: 29 16:35:34 -294.185770 0.467473 BFGS: 30 16:35:35 -294.268099 0.429422 BFGS: 31 16:35:35 -294.327733 0.413046 BFGS: 32 16:35:35 -294.380015 0.416154 BFGS: 33 16:35:35 -294.454186 0.472782 BFGS: 34 16:35:35 -294.539343 0.542132 BFGS: 35 16:35:35 -294.627518 0.588044 BFGS: 36 16:35:35 -294.718215 0.618174 BFGS: 37 16:35:35 -294.810488 0.636157 BFGS: 38 16:35:35 -294.904029 0.646133 BFGS: 39 16:35:35 -294.998407 0.650194 BFGS: 40 16:35:36 -295.093303 0.651739 BFGS: 41 16:35:36 -295.188414 0.651608 BFGS: 42 16:35:36 -295.283459 0.648050 BFGS: 43 16:35:36 -295.378215 0.642642 BFGS: 44 16:35:36 -295.472459 0.635055 BFGS: 45 16:35:36 -295.566033 0.626310 BFGS: 46 16:35:36 -295.658769 0.616122 BFGS: 47 16:35:36 -295.750559 0.605180 BFGS: 48 16:35:36 -295.841277 0.593230 BFGS: 49 16:35:36 -295.930846 0.580756 BFGS: 50 16:35:36 -296.019169 0.567529 BFGS: 51 16:35:36 -296.106191 0.553909 BFGS: 52 16:35:37 -296.191830 0.539684 BFGS: 53 16:35:37 -296.276047 0.529080 BFGS: 54 16:35:37 -296.358768 0.518725 BFGS: 55 16:35:37 -296.439965 0.508055 BFGS: 56 16:35:37 -296.519571 0.497022 BFGS: 57 16:35:37 -296.597566 0.485713 BFGS: 58 16:35:37 -296.673885 0.474070 BFGS: 59 16:35:37 -296.748521 0.463602 BFGS: 60 16:35:37 -296.821316 0.459514 BFGS: 61 16:35:37 -296.891697 0.458547 BFGS: 62 16:35:37 -296.958436 0.456837 BFGS: 63 16:35:37 -297.022609 0.453586 BFGS: 64 16:35:37 -297.084290 0.449483 BFGS: 65 16:35:38 -297.144281 0.445050 BFGS: 66 16:35:38 -297.202002 0.440072 BFGS: 67 16:35:38 -297.258507 0.435291 BFGS: 68 16:35:38 -297.312602 0.438730 BFGS: 69 16:35:38 -297.366076 0.447363 BFGS: 70 16:35:38 -297.416714 0.458328 BFGS: 71 16:35:38 -297.467579 0.465967 BFGS: 72 16:35:38 -297.515068 0.477748 BFGS: 73 16:35:38 -297.563446 0.484452 BFGS: 74 16:35:38 -297.608623 0.495912 BFGS: 75 16:35:38 -297.654546 0.502657 BFGS: 76 16:35:38 -297.698267 0.512733 BFGS: 77 16:35:38 -297.742362 0.519499 BFGS: 78 16:35:38 -297.785175 0.528014 BFGS: 79 16:35:39 -297.828254 0.534186 BFGS: 80 16:35:39 -297.870698 0.541076 BFGS: 81 16:35:39 -297.913519 0.546076 BFGS: 82 16:35:39 -297.956191 0.551135 BFGS: 83 16:35:39 -297.999457 0.554439 BFGS: 84 16:35:39 -298.042968 0.557319 BFGS: 85 16:35:39 -298.087272 0.558381 BFGS: 86 16:35:39 -298.131828 0.558592 BFGS: 87 16:35:39 -298.177089 0.556808 BFGS: 88 16:35:39 -298.222838 0.553790 BFGS: 89 16:35:39 -298.269473 0.548505 BFGS: 90 16:35:39 -298.316749 0.541575 BFGS: 91 16:35:39 -298.365054 0.531962 BFGS: 92 16:35:39 -298.414095 0.520208 BFGS: 93 16:35:39 -298.464330 0.505105 BFGS: 94 16:35:39 -298.515404 0.487162 BFGS: 95 16:35:39 -298.568056 0.464642 BFGS: 96 16:35:39 -298.621908 0.438023 BFGS: 97 16:35:40 -298.665385 0.712500 BFGS: 98 16:35:40 -298.731464 0.599447 BFGS: 99 16:35:40 -298.803080 0.354408 BFGS: 100 16:35:40 -298.876607 0.406942 BFGS: 101 16:35:40 -298.939232 0.565673 BFGS: 102 16:35:40 -299.013884 0.606915 BFGS: 103 16:35:40 -299.104698 0.433844 BFGS: 104 16:35:40 -299.202448 0.527347 BFGS: 105 16:35:40 -299.314568 0.751932 BFGS: 106 16:35:40 -299.393917 0.513430 BFGS: 107 16:35:40 -299.442244 0.473907 BFGS: 108 16:35:40 -299.480520 0.476870 BFGS: 109 16:35:40 -299.514744 0.465198 BFGS: 110 16:35:40 -299.547096 0.452883 BFGS: 111 16:35:40 -299.578255 0.440374 BFGS: 112 16:35:40 -299.608676 0.428358 BFGS: 113 16:35:40 -299.638635 0.417189 BFGS: 114 16:35:40 -299.668343 0.406892 BFGS: 115 16:35:41 -299.697948 0.397472 BFGS: 116 16:35:41 -299.727563 0.389502 BFGS: 117 16:35:41 -299.756807 0.451948 BFGS: 118 16:35:41 -299.788677 0.373492 BFGS: 119 16:35:41 -299.817234 0.431709 BFGS: 120 16:35:41 -299.847080 0.415785 BFGS: 121 16:35:41 -299.876896 0.420479 BFGS: 122 16:35:41 -299.907274 0.418284 BFGS: 123 16:35:41 -299.938251 0.416452 BFGS: 124 16:35:41 -299.969782 0.412416 BFGS: 125 16:35:41 -300.001961 0.408701 BFGS: 126 16:35:41 -300.034683 0.422241 BFGS: 127 16:35:41 -300.068011 0.435377 BFGS: 128 16:35:41 -300.101813 0.447902 BFGS: 129 16:35:41 -300.136152 0.459926 BFGS: 130 16:35:42 -300.170858 0.471233 BFGS: 131 16:35:42 -300.206040 0.481996 BFGS: 132 16:35:42 -300.241457 0.491928 BFGS: 133 16:35:42 -300.277345 0.501343 BFGS: 134 16:35:42 -300.313280 0.509763 BFGS: 135 16:35:42 -300.349830 0.517824 BFGS: 136 16:35:42 -300.386027 0.524558 BFGS: 137 16:35:42 -300.423317 0.531383 BFGS: 138 16:35:42 -300.459368 0.536295 BFGS: 139 16:35:42 -300.497118 0.541760 BFGS: 140 16:35:42 -300.533461 0.545277 BFGS: 141 16:35:42 -300.571192 0.548744 BFGS: 142 16:35:42 -300.608492 0.550834 BFGS: 143 16:35:42 -300.646686 0.552270 BFGS: 144 16:35:42 -300.684954 0.552517 BFGS: 145 16:35:43 -300.723941 0.551799 BFGS: 146 16:35:43 -300.763206 0.549813 BFGS: 147 16:35:43 -300.803172 0.546588 BFGS: 148 16:35:43 -300.843516 0.541831 BFGS: 149 16:35:43 -300.884615 0.535440 BFGS: 150 16:35:43 -300.926146 0.526987 BFGS: 151 16:35:43 -300.968572 0.516187 BFGS: 152 16:35:43 -301.011441 0.502207 BFGS: 153 16:35:43 -301.052012 0.485914 BFGS: 154 16:35:43 -301.086564 0.468341 BFGS: 155 16:35:44 -301.116655 0.450946 BFGS: 156 16:35:44 -301.143679 0.432193 BFGS: 157 16:35:44 -301.168515 0.414762 BFGS: 158 16:35:44 -301.191958 0.395638 BFGS: 159 16:35:44 -301.214542 0.378589 BFGS: 160 16:35:44 -301.236729 0.360200 BFGS: 161 16:35:44 -301.258904 0.343612 BFGS: 162 16:35:44 -301.281314 0.326565 BFGS: 163 16:35:44 -301.304168 0.310833 BFGS: 164 16:35:44 -301.327586 0.295186 BFGS: 165 16:35:45 -301.351651 0.287690 BFGS: 166 16:35:45 -301.376439 0.286628 BFGS: 167 16:35:45 -301.401956 0.285853 BFGS: 168 16:35:45 -301.428279 0.283117 BFGS: 169 16:35:45 -301.455371 0.279897 BFGS: 170 16:35:45 -301.483339 0.275300 BFGS: 171 16:35:45 -301.512145 0.272361 BFGS: 172 16:35:45 -301.541961 0.271793 BFGS: 173 16:35:45 -301.572797 0.272904 BFGS: 174 16:35:45 -301.604950 0.270637 BFGS: 175 16:35:46 -301.638544 0.270441 BFGS: 176 16:35:46 -301.674097 0.267863 BFGS: 177 16:35:46 -301.711949 0.266020 BFGS: 178 16:35:46 -301.752991 0.269922 BFGS: 179 16:35:46 -301.793669 0.287832 BFGS: 180 16:35:46 -301.829338 0.311780 BFGS: 181 16:35:46 -301.862064 0.328989 BFGS: 182 16:35:46 -301.893123 0.340854 BFGS: 183 16:35:46 -301.923130 0.348830 BFGS: 184 16:35:46 -301.952513 0.353728 BFGS: 185 16:35:46 -301.981474 0.356383 BFGS: 186 16:35:47 -302.010183 0.357235 BFGS: 187 16:35:47 -302.038714 0.359312 BFGS: 188 16:35:47 -302.067142 0.362775 BFGS: 189 16:35:47 -302.095496 0.365452 BFGS: 190 16:35:47 -302.123811 0.367483 BFGS: 191 16:35:47 -302.152099 0.368919 BFGS: 192 16:35:47 -302.180374 0.369855 BFGS: 193 16:35:47 -302.208637 0.370328 BFGS: 194 16:35:47 -302.236895 0.370403 BFGS: 195 16:35:47 -302.265141 0.370105 BFGS: 196 16:35:47 -302.293375 0.369481 BFGS: 197 16:35:48 -302.321588 0.368547 BFGS: 198 16:35:48 -302.349775 0.367341 BFGS: 199 16:35:48 -302.377923 0.365872 BFGS: 200 16:35:48 -302.406027 0.364170 BFGS: 201 16:35:48 -302.434071 0.362241 BFGS: 202 16:35:48 -302.462046 0.362079 BFGS: 203 16:35:48 -302.489936 0.362860 BFGS: 204 16:35:48 -302.517732 0.363169 BFGS: 205 16:35:49 -302.545417 0.363022 BFGS: 206 16:35:49 -302.572978 0.362449 BFGS: 207 16:35:49 -302.600401 0.361464 BFGS: 208 16:35:49 -302.627671 0.360094 BFGS: 209 16:35:49 -302.654773 0.358351 BFGS: 210 16:35:49 -302.681695 0.356263 BFGS: 211 16:35:49 -302.708418 0.353836 BFGS: 212 16:35:49 -302.734932 0.351100 BFGS: 213 16:35:49 -302.761220 0.348056 BFGS: 214 16:35:49 -302.787271 0.344736 BFGS: 215 16:35:49 -302.813067 0.341135 BFGS: 216 16:35:49 -302.838600 0.337291 BFGS: 217 16:35:50 -302.863850 0.333188 BFGS: 218 16:35:50 -302.888814 0.328873 BFGS: 219 16:35:50 -302.913467 0.324317 BFGS: 220 16:35:50 -302.937812 0.319584 BFGS: 221 16:35:50 -302.961820 0.314616 BFGS: 222 16:35:50 -302.985501 0.309513 BFGS: 223 16:35:50 -303.008818 0.304170 BFGS: 224 16:35:50 -303.031794 0.298747 BFGS: 225 16:35:50 -303.054376 0.293052 BFGS: 226 16:35:51 -303.076614 0.287369 BFGS: 227 16:35:51 -303.098415 0.281324 BFGS: 228 16:35:51 -303.119888 0.275464 BFGS: 229 16:35:51 -303.140860 0.269029 BFGS: 230 16:35:51 -303.161558 0.263136 BFGS: 231 16:35:51 -303.181639 0.256180 BFGS: 232 16:35:51 -303.201577 0.250529 BFGS: 233 16:35:51 -303.220682 0.242775 BFGS: 234 16:35:51 -303.239883 0.237725 BFGS: 235 16:35:51 -303.257978 0.229392 BFGS: 236 16:35:51 -303.276321 0.227966 BFGS: 237 16:35:51 -303.293576 0.220646 BFGS: 238 16:35:51 -303.310865 0.218162 BFGS: 239 16:35:51 -303.327348 0.211955 BFGS: 240 16:35:51 -303.343606 0.208518 BFGS: 241 16:35:52 -303.359248 0.203036 BFGS: 242 16:35:52 -303.374526 0.199117 BFGS: 243 16:35:52 -303.389279 0.194057 BFGS: 244 16:35:52 -303.403603 0.189869 BFGS: 245 16:35:52 -303.417448 0.185161 BFGS: 246 16:35:52 -303.430827 0.180710 BFGS: 247 16:35:52 -303.443765 0.176480 BFGS: 248 16:35:52 -303.456205 0.171581 BFGS: 249 16:35:52 -303.468245 0.168146 BFGS: 250 16:35:52 -303.479760 0.162535 BFGS: 251 16:35:52 -303.490910 0.160010 BFGS: 252 16:35:52 -303.501540 0.154015 BFGS: 253 16:35:53 -303.511811 0.151729 BFGS: 254 16:35:53 -303.521612 0.146041 BFGS: 255 16:35:53 -303.531042 0.143757 BFGS: 256 16:35:53 -303.540063 0.138264 BFGS: 257 16:35:53 -303.548713 0.136522 BFGS: 258 16:35:53 -303.557016 0.130544 BFGS: 259 16:35:53 -303.564957 0.130415 BFGS: 260 16:35:53 -303.572626 0.122584 BFGS: 261 16:35:53 -303.579937 0.126185 BFGS: 262 16:35:53 -303.587087 0.113887 BFGS: 263 16:35:53 -303.593855 0.124048 BFGS: 264 16:35:53 -303.600600 0.107127 BFGS: 265 16:35:53 -303.606984 0.118825 BFGS: 266 16:35:53 -303.613407 0.107351 BFGS: 267 16:35:54 -303.619631 0.112852 BFGS: 268 16:35:54 -303.625906 0.108315 BFGS: 269 16:35:54 -303.632148 0.110527 BFGS: 270 16:35:54 -303.638493 0.109428 BFGS: 271 16:35:54 -303.644930 0.111027 BFGS: 272 16:35:54 -303.651543 0.115729 BFGS: 273 16:35:54 -303.658335 0.123915 BFGS: 274 16:35:54 -303.665071 0.134393 BFGS: 275 16:35:54 -303.671934 0.146419 BFGS: 276 16:35:55 -303.678878 0.160968 BFGS: 277 16:35:55 -303.686112 0.176157 BFGS: 278 16:35:55 -303.693345 0.196545 BFGS: 279 16:35:55 -303.700305 0.222518 BFGS: 280 16:35:55 -303.708569 0.241353 BFGS: 281 16:35:55 -303.716625 0.287425 BFGS: 282 16:35:55 -303.726509 0.308632 BFGS: 283 16:35:56 -303.736305 0.323289 BFGS: 284 16:35:56 -303.748707 0.353869 BFGS: 285 16:35:56 -303.760963 0.397276 BFGS: 286 16:35:56 -303.774119 0.434539 BFGS: 287 16:35:56 -303.787627 0.473481 BFGS: 288 16:35:57 -303.798512 0.514589 BFGS: 289 16:35:57 -303.816443 0.562544 BFGS: 290 16:35:57 -303.731770 1.296367 BFGS: 291 16:35:57 -303.840184 0.678110 BFGS: 292 16:35:57 -303.865295 0.628385 BFGS: 293 16:35:57 -303.895808 0.695398 BFGS: 294 16:35:58 -303.937985 0.794735 BFGS: 295 16:35:58 -303.981023 0.900479 BFGS: 296 16:35:58 -304.027306 1.006870 BFGS: 297 16:35:58 -304.079037 1.112836 BFGS: 298 16:35:58 -304.138293 1.213993 BFGS: 299 16:35:58 -304.206142 1.307596 BFGS: 300 16:35:58 -304.282534 1.389497 BFGS: 301 16:35:59 -304.366161 1.456396 BFGS: 302 16:35:59 -304.454844 1.505439 BFGS: 303 16:35:59 -304.545951 1.535248 BFGS: 304 16:35:59 -304.633938 1.554345 BFGS: 305 16:35:59 -304.709059 1.553484 BFGS: 306 16:35:59 -304.776233 1.560130 BFGS: 307 16:35:59 -304.850529 1.532672 BFGS: 308 16:35:59 -304.916767 1.511568 BFGS: 309 16:35:59 -304.984639 1.466759 BFGS: 310 16:35:59 -305.049078 1.445534 BFGS: 311 16:35:59 -305.107336 1.421775 BFGS: 312 16:35:59 -305.161936 1.404017 BFGS: 313 16:35:59 -305.212004 1.382312 BFGS: 314 16:35:59 -305.259929 1.367636 BFGS: 315 16:35:59 -305.304325 1.344174 BFGS: 316 16:35:59 -305.348351 1.334419 BFGS: 317 16:35:59 -305.388885 1.305468 BFGS: 318 16:35:59 -305.430912 1.303925 BFGS: 319 16:36:00 -305.469024 1.269787 BFGS: 320 16:36:00 -305.509290 1.269001 BFGS: 321 16:36:00 -305.546813 1.240296 BFGS: 322 16:36:00 -305.585585 1.232450 BFGS: 323 16:36:00 -305.623256 1.210486 BFGS: 324 16:36:00 -305.661468 1.199095 BFGS: 325 16:36:00 -305.699318 1.180781 BFGS: 326 16:36:00 -305.737379 1.168606 BFGS: 327 16:36:00 -305.775318 1.152335 BFGS: 328 16:36:00 -305.813290 1.140524 BFGS: 329 16:36:00 -305.851186 1.125515 BFGS: 330 16:36:01 -305.888987 1.114547 BFGS: 331 16:36:01 -305.926689 1.100234 BFGS: 332 16:36:01 -305.964185 1.090411 BFGS: 333 16:36:01 -306.001560 1.076631 BFGS: 334 16:36:01 -306.038660 1.068576 BFGS: 335 16:36:01 -306.043903 1.058423 BFGS: 336 16:36:01 -306.081191 0.877761 BFGS: 337 16:36:01 -306.126514 0.754530 BFGS: 338 16:36:01 -306.169822 0.613774 BFGS: 339 16:36:01 -306.209753 0.516006 BFGS: 340 16:36:01 -306.260507 0.484735 BFGS: 341 16:36:01 -306.308680 0.512329 BFGS: 342 16:36:01 -306.359923 0.476321 BFGS: 343 16:36:01 -306.399581 0.425655 BFGS: 344 16:36:02 -306.428060 0.459634 BFGS: 345 16:36:02 -306.445032 0.540399 BFGS: 346 16:36:02 -306.455528 0.545700 BFGS: 347 16:36:02 -306.464537 0.524113 BFGS: 348 16:36:02 -306.474415 0.543425 BFGS: 349 16:36:02 -306.487756 0.577199 BFGS: 350 16:36:02 -306.505534 0.591377 BFGS: 351 16:36:02 -306.524812 0.589708 BFGS: 352 16:36:02 -306.544464 0.609668 BFGS: 353 16:36:02 -306.564504 0.634504 BFGS: 354 16:36:02 -306.586365 0.672908 BFGS: 355 16:36:02 -306.608997 0.699482 BFGS: 356 16:36:02 -306.637110 0.721243 BFGS: 357 16:36:02 -306.659357 0.707717 BFGS: 358 16:36:02 -306.618347 0.675434 BFGS: 359 16:36:02 -306.683555 0.653898 BFGS: 360 16:36:02 -306.693112 0.599670 BFGS: 361 16:36:02 -306.698497 0.612483 BFGS: 362 16:36:03 -306.707115 0.618062 BFGS: 363 16:36:03 -306.710790 0.570425 BFGS: 364 16:36:03 -306.720485 0.610099 BFGS: 365 16:36:03 -306.735767 0.644032 BFGS: 366 16:36:03 -306.744016 0.665608 BFGS: 367 16:36:03 -306.751080 0.650115 BFGS: 368 16:36:03 -306.756993 0.639133 BFGS: 369 16:36:03 -306.761252 0.614019 BFGS: 370 16:36:03 -306.764935 0.587334 BFGS: 371 16:36:03 -306.769056 0.551417 BFGS: 372 16:36:03 -306.774377 0.521042 BFGS: 373 16:36:03 -306.780321 0.515770 BFGS: 374 16:36:04 -306.785813 0.510428 BFGS: 375 16:36:04 -306.789073 0.506510 BFGS: 376 16:36:04 -306.791394 0.502847 BFGS: 377 16:36:04 -306.793183 0.499754 BFGS: 378 16:36:04 -306.795406 0.497379 BFGS: 379 16:36:04 -306.798915 0.496521 BFGS: 380 16:36:04 -306.804242 0.499049 BFGS: 381 16:36:04 -306.809640 0.505986 BFGS: 382 16:36:04 -306.812523 0.514858 BFGS: 383 16:36:04 -306.813587 0.520263 BFGS: 384 16:36:04 -306.814334 0.523400 BFGS: 385 16:36:04 -306.815880 0.527967 BFGS: 386 16:36:04 -306.819148 0.535025 BFGS: 387 16:36:04 -306.825366 0.543631 BFGS: 388 16:36:04 -306.832829 0.547910 BFGS: 389 16:36:04 -306.827967 0.902324 BFGS: 390 16:36:04 -306.844427 0.652085 BFGS: 391 16:36:04 -306.848067 0.540007 BFGS: 392 16:36:04 -306.850942 0.527248 BFGS: 393 16:36:05 -306.860257 0.507604 BFGS: 394 16:36:05 -306.870205 0.492547 BFGS: 395 16:36:05 -306.877225 0.484274 BFGS: 396 16:36:05 -306.884360 0.478113 BFGS: 397 16:36:05 -306.890399 0.473492 BFGS: 398 16:36:05 -306.895742 0.469635 BFGS: 399 16:36:05 -306.900085 0.466182 BFGS: 400 16:36:05 -306.903774 0.462798 BFGS: 401 16:36:05 -306.906779 0.459342 BFGS: 402 16:36:05 -306.909402 0.455608 BFGS: 403 16:36:05 -306.911675 0.451556 BFGS: 404 16:36:05 -306.913829 0.447031 BFGS: 405 16:36:05 -306.915955 0.441877 BFGS: 406 16:36:05 -306.918190 0.436061 BFGS: 407 16:36:05 -306.920818 0.428764 BFGS: 408 16:36:05 -306.923861 0.419703 BFGS: 409 16:36:05 -306.926093 0.414762 BFGS: 410 16:36:05 -306.928002 0.414102 BFGS: 411 16:36:05 -306.928731 0.416855 BFGS: 412 16:36:05 -306.929275 0.420445 BFGS: 413 16:36:05 -306.929892 0.424051 BFGS: 414 16:36:05 -306.931828 0.431729 BFGS: 415 16:36:05 -306.935064 0.440137 BFGS: 416 16:36:05 -306.938988 0.441823 BFGS: 417 16:36:05 -306.941274 0.437893 BFGS: 418 16:36:05 -306.942818 0.432544 BFGS: 419 16:36:05 -306.943989 0.426991 BFGS: 420 16:36:05 -306.945000 0.421016 BFGS: 421 16:36:05 -306.946093 0.415039 BFGS: 422 16:36:06 -306.947612 0.408172 BFGS: 423 16:36:06 -306.949888 0.401082 BFGS: 424 16:36:06 -306.953779 0.390882 BFGS: 425 16:36:06 -306.956641 0.387532 BFGS: 426 16:36:06 -306.957866 0.390274 BFGS: 427 16:36:06 -306.958781 0.392144 BFGS: 428 16:36:06 -306.959394 0.397064 BFGS: 429 16:36:06 -306.959449 0.397734 BFGS: 430 16:36:06 -306.959609 0.397665 BFGS: 431 16:36:06 -306.959682 0.397267 BFGS: 432 16:36:06 -306.959751 0.396053 BFGS: 433 16:36:06 -306.959786 0.395706 BFGS: 434 16:36:06 -306.959845 0.395355 BFGS: 435 16:36:06 -306.959900 0.395502 BFGS: 436 16:36:06 -306.959947 0.396152 BFGS: 437 16:36:06 -306.959967 0.396813 BFGS: 438 16:36:06 -306.959975 0.397273 BFGS: 439 16:36:06 -306.959979 0.397658 BFGS: 440 16:36:06 -306.959981 0.397894 BFGS: 441 16:36:06 -306.959981 0.398134 BFGS: 442 16:36:06 -306.959982 0.398194 BFGS: 443 16:36:06 -306.959982 0.398351 BFGS: 444 16:36:06 -306.959982 0.398415 BFGS: 445 16:36:06 -306.959984 0.398594 BFGS: 446 16:36:06 -306.959987 0.398819 BFGS: 447 16:36:06 -306.959996 0.399208 BFGS: 448 16:36:06 -306.960020 0.399813 BFGS: 449 16:36:06 -306.960083 0.400798 BFGS: 450 16:36:06 -306.960246 0.402377 BFGS: 451 16:36:07 -306.960673 0.404924 BFGS: 452 16:36:07 -306.961793 0.408997 BFGS: 453 16:36:07 -306.964727 0.415457 BFGS: 454 16:36:07 -306.972393 0.425465 BFGS: 455 16:36:07 -306.987387 0.465235 BFGS: 456 16:36:07 -307.004104 0.518615 BFGS: 457 16:36:07 -307.022558 0.554252 BFGS: 458 16:36:07 -307.042474 0.579430 BFGS: 459 16:36:07 -307.063620 0.597586 BFGS: 460 16:36:07 -307.085798 0.610624 BFGS: 461 16:36:07 -307.108857 0.619700 BFGS: 462 16:36:07 -307.132669 0.625591 BFGS: 463 16:36:07 -307.157131 0.628846 BFGS: 464 16:36:07 -307.182150 0.629881 BFGS: 465 16:36:07 -307.207643 0.629019 BFGS: 466 16:36:07 -307.233534 0.626524 BFGS: 467 16:36:07 -307.259755 0.622612 BFGS: 468 16:36:07 -307.286238 0.617467 BFGS: 469 16:36:07 -307.312924 0.611243 BFGS: 470 16:36:07 -307.339613 0.604076 BFGS: 471 16:36:07 -307.364926 0.596037 BFGS: 472 16:36:07 -307.393840 0.580007 BFGS: 473 16:36:07 -307.417439 0.570805 BFGS: 474 16:36:07 -307.446569 0.551423 BFGS: 475 16:36:07 -307.468619 0.542534 BFGS: 476 16:36:08 -307.498630 0.519699 BFGS: 477 16:36:08 -307.519782 0.510316 BFGS: 478 16:36:08 -307.547598 0.489297 BFGS: 479 16:36:08 -307.569360 0.477073 BFGS: 480 16:36:08 -307.594609 0.458541 BFGS: 481 16:36:08 -307.616571 0.444313 BFGS: 482 16:36:08 -307.640311 0.426606 BFGS: 483 16:36:08 -307.661907 0.411471 BFGS: 484 16:36:08 -307.684644 0.394045 BFGS: 485 16:36:08 -307.705675 0.378811 BFGS: 486 16:36:08 -307.727858 0.361930 BFGS: 487 16:36:08 -307.748797 0.347770 BFGS: 488 16:36:08 -307.771716 0.333383 BFGS: 489 16:36:08 -307.794192 0.314562 BFGS: 490 16:36:08 -307.814688 0.291273 BFGS: 491 16:36:08 -308.061936 1.106741 BFGS: 492 16:36:08 -308.105491 1.190443 BFGS: 493 16:36:08 -308.133022 1.233596 BFGS: 494 16:36:08 -308.343744 1.338090 BFGS: 495 16:36:08 -308.432854 1.129479 BFGS: 496 16:36:08 -308.486476 0.953044 BFGS: 497 16:36:09 -308.529116 0.803112 BFGS: 498 16:36:09 -308.555893 0.717418 BFGS: 499 16:36:09 -308.581724 0.634764 BFGS: 500 16:36:09 -308.602851 0.565669 BFGS: 501 16:36:09 -308.622301 0.501242 BFGS: 502 16:36:09 -308.639784 0.437176 BFGS: 503 16:36:09 -308.654719 0.383814 BFGS: 504 16:36:09 -308.669456 0.320569 BFGS: 505 16:36:09 -308.680590 0.278301 BFGS: 506 16:36:09 -308.692921 0.215385 BFGS: 507 16:36:09 -308.701543 0.178394 BFGS: 508 16:36:09 -308.710600 0.129167 BFGS: 509 16:36:09 -308.717589 0.094225 BFGS: 510 16:36:09 -308.724220 0.092560 BFGS: 511 16:36:09 -308.729558 0.092939 BFGS: 512 16:36:09 -308.734332 0.093792 BFGS: 513 16:36:09 -308.738023 0.095531 BFGS: 514 16:36:09 -308.712203 1.071993 BFGS: 515 16:36:09 -308.736592 0.320237 BFGS: 516 16:36:09 -308.740413 0.098101 BFGS: 517 16:36:09 -308.741931 0.100346 BFGS: 518 16:36:09 -308.742692 0.097816 BFGS: 519 16:36:09 -308.743517 0.100722 BFGS: 520 16:36:09 -308.743891 0.104423 BFGS: 521 16:36:09 -308.744167 0.113219 BFGS: 522 16:36:09 -308.744287 0.103581 BFGS: 523 16:36:09 -308.744371 0.106283 BFGS: 524 16:36:09 -308.744406 0.105050 BFGS: 525 16:36:10 -308.744427 0.108733 BFGS: 526 16:36:10 -308.744441 0.108369 BFGS: 527 16:36:10 -308.744453 0.111105 BFGS: 528 16:36:10 -308.744462 0.111712 BFGS: 529 16:36:10 -308.744467 0.112222 BFGS: 530 16:36:10 -308.744469 0.112135 BFGS: 531 16:36:10 -308.744471 0.111849 BFGS: 532 16:36:10 -308.744473 0.111464 BFGS: 533 16:36:10 -308.744475 0.110994 BFGS: 534 16:36:10 -308.744477 0.110754 BFGS: 535 16:36:10 -308.744478 0.110760 BFGS: 536 16:36:10 -308.744478 0.110884 BFGS: 537 16:36:11 -308.744479 0.111040 BFGS: 538 16:36:11 -308.744479 0.111162 BFGS: 539 16:36:11 -308.744479 0.111254 BFGS: 540 16:36:11 -308.744479 0.111305 BFGS: 541 16:36:11 -308.744479 0.111356 BFGS: 542 16:36:11 -308.744479 0.111377 BFGS: 543 16:36:11 -308.744479 0.111477 BFGS: 544 16:36:12 -308.744480 0.111620 BFGS: 545 16:36:12 -308.744481 0.111838 BFGS: 546 16:36:12 -308.744484 0.112215 BFGS: 547 16:36:13 -308.744492 0.112795 BFGS: 548 16:36:13 -308.744512 0.113769 BFGS: 549 16:36:13 -308.744565 0.115311 BFGS: 550 16:36:13 -308.744705 0.117838 BFGS: 551 16:36:13 -308.745072 0.121889 BFGS: 552 16:36:13 -308.746031 0.128384 BFGS: 553 16:36:13 -308.748519 0.138512 BFGS: 554 16:36:13 -308.754879 0.159813 BFGS: 555 16:36:14 -308.767098 0.231337 BFGS: 556 16:36:14 -308.783590 0.289345 BFGS: 557 16:36:14 -308.804396 0.334379 BFGS: 558 16:36:14 -308.829071 0.355646 BFGS: 559 16:36:14 -308.855958 0.359749 BFGS: 560 16:36:14 -308.881124 0.349716 BFGS: 561 16:36:14 -308.904412 0.329927 BFGS: 562 16:36:14 -308.925819 0.307195 BFGS: 563 16:36:14 -308.945117 0.275831 BFGS: 564 16:36:14 -308.962015 0.236704 BFGS: 565 16:36:14 -308.976143 0.190397 BFGS: 566 16:36:14 -308.987123 0.137447 BFGS: 567 16:36:14 -308.994555 0.088685 BFGS: 568 16:36:14 -308.998003 0.062611 BFGS: 569 16:36:15 -308.998372 0.055185 BFGS: 570 16:36:15 -308.998774 0.058696 BFGS: 571 16:36:15 -308.999146 0.062584 BFGS: 572 16:36:15 -308.999777 0.073652 BFGS: 573 16:36:15 -309.000822 0.077842 BFGS: 574 16:36:15 -309.002947 0.112769 BFGS: 575 16:36:15 -309.006465 0.077760 BFGS: 576 16:36:15 -309.007522 0.049536 BFGS: 577 16:36:15 -309.007835 0.049253 BFGS: 578 16:36:16 -309.007941 0.048295 BFGS: 579 16:36:16 -309.008024 0.046130 BFGS: 580 16:36:16 -309.008066 0.052015 BFGS: 581 16:36:16 -309.008093 0.054981 BFGS: 582 16:36:16 -309.008104 0.058560 BFGS: 583 16:36:16 -309.008110 0.061292 BFGS: 584 16:36:16 -309.008111 0.061505 BFGS: 585 16:36:16 -309.008112 0.061659 BFGS: 586 16:36:16 -309.008113 0.061208 BFGS: 587 16:36:16 -309.008116 0.060473 BFGS: 588 16:36:16 -309.008121 0.059070 BFGS: 589 16:36:16 -309.008138 0.057122 BFGS: 590 16:36:16 -309.008179 0.056715 BFGS: 591 16:36:16 -309.008288 0.069840 BFGS: 592 16:36:16 -309.008569 0.091938 BFGS: 593 16:36:16 -309.009297 0.128169 BFGS: 594 16:36:17 -309.011139 0.184406 BFGS: 595 16:36:17 -309.013455 0.221165 BFGS: 596 16:36:17 -309.016257 0.245669 BFGS: 597 16:36:17 -309.019445 0.262158 BFGS: 598 16:36:17 -309.022932 0.272975 BFGS: 599 16:36:17 -309.026652 0.279484 BFGS: 600 16:36:17 -309.030550 0.282553 BFGS: 601 16:36:17 -309.034582 0.282775 BFGS: 602 16:36:17 -309.038705 0.280585 BFGS: 603 16:36:17 -309.042884 0.276321 BFGS: 604 16:36:18 -309.047084 0.270255 BFGS: 605 16:36:18 -309.051274 0.262611 BFGS: 606 16:36:18 -309.055425 0.253576 BFGS: 607 16:36:18 -309.059510 0.243308 BFGS: 608 16:36:18 -309.063507 0.231941 BFGS: 609 16:36:18 -309.067393 0.219587 BFGS: 610 16:36:18 -309.071150 0.206341 BFGS: 611 16:36:18 -309.074760 0.192283 BFGS: 612 16:36:18 -309.078206 0.177482 BFGS: 613 16:36:18 -309.080340 0.178369 BFGS: 614 16:36:18 -309.083609 0.157841 BFGS: 615 16:36:18 -309.086688 0.146180 BFGS: 616 16:36:19 -309.089197 0.126825 BFGS: 617 16:36:19 -309.091527 0.114323 BFGS: 618 16:36:19 -309.093376 0.090353 BFGS: 619 16:36:19 -309.094914 0.074125 BFGS: 620 16:36:19 -309.095994 0.044112 BFGS: 621 16:36:19 -309.096626 0.047657 BFGS: 622 16:36:19 -309.096752 0.006867 BFGS: 623 16:36:19 -309.096819 0.025100 BFGS: 624 16:36:19 -309.096860 0.016844 BFGS: 625 16:36:19 -309.096885 0.006570 BFGS: 626 16:36:19 -309.096890 0.001162 BFGS: 627 16:36:19 -309.096890 0.000781 BFGS: 628 16:36:20 -309.096891 0.001215 BFGS: 629 16:36:20 -309.096891 0.000564 BFGS: 630 16:36:20 -309.096891 0.000191 BFGS: 631 16:36:20 -309.096891 0.000089 BFGS: 632 16:36:20 -309.096891 0.000076 BFGS: 633 16:36:20 -309.096891 0.000031 BFGS: 634 16:36:20 -309.096891 0.000013 BFGS: 635 16:36:20 -309.096891 0.000004 BFGS: 636 16:36:21 -309.096891 0.000001 BFGS: 637 16:36:21 -309.096891 0.000000 BFGS: 638 16:36:21 -309.096891 0.000000 BFGS: 639 16:36:21 -309.096891 0.000000 BFGS: 640 16:36:21 -309.096891 0.000000 BFGS: 641 16:36:21 -309.096891 0.000000 Minimization converged after 641 steps. Maximum force component: 5.675831508723893e-09 eV/Angstrom Maximum stress component: 3.363973445139053e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.98046253e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.00278196e-32 1.67170948e-01 9.50575551e-01] [0.00000000e+00 8.32829052e-01 9.50575551e-01] [3.32829052e-01 5.00000000e-01 4.50575551e-01] [6.67170948e-01 5.00000000e-01 4.50575551e-01] [5.00000000e-01 6.67170948e-01 5.49424449e-01] [5.00000000e-01 3.32829052e-01 5.49424449e-01] [1.67170948e-01 0.00000000e+00 4.94244489e-02] [8.32829052e-01 0.00000000e+00 4.94244489e-02] [6.93507593e-32 1.70017751e-01 8.60452555e-01] [8.20449027e-33 8.29982249e-01 8.60452555e-01] [3.29982249e-01 5.00000000e-01 3.60452555e-01] [6.70017751e-01 5.00000000e-01 3.60452555e-01] [5.00000000e-01 6.70017751e-01 6.39547445e-01] [5.00000000e-01 3.29982249e-01 6.39547445e-01] [1.70017751e-01 8.03325641e-32 1.39547445e-01] [8.29982249e-01 0.00000000e+00 1.39547445e-01] [1.42692776e-31 4.00722069e-01 4.61601198e-01] [1.15462701e-31 5.99277931e-01 4.61601198e-01] [9.92779311e-02 5.00000000e-01 9.61601198e-01] [9.00722069e-01 5.00000000e-01 9.61601198e-01] [5.00000000e-01 9.00722069e-01 3.83988021e-02] [5.00000000e-01 9.92779311e-02 3.83988021e-02] [4.00722069e-01 1.19818062e-32 5.38398802e-01] [5.99277931e-01 6.64445615e-32 5.38398802e-01] [0.00000000e+00 2.69705008e-01 5.83108579e-01] [4.63756321e-32 7.30294992e-01 5.83108579e-01] [2.30294992e-01 5.00000000e-01 8.31085788e-02] [7.69705008e-01 5.00000000e-01 8.31085788e-02] [5.00000000e-01 7.69705008e-01 9.16891421e-01] [5.00000000e-01 2.30294992e-01 9.16891421e-01] [2.69705008e-01 9.42205667e-32 4.16891421e-01] [7.30294992e-01 0.00000000e+00 4.16891421e-01] [0.00000000e+00 2.83716699e-01 6.71812298e-01] [2.90062083e-32 7.16283301e-01 6.71812298e-01] [2.16283301e-01 5.00000000e-01 1.71812298e-01] [7.83716699e-01 5.00000000e-01 1.71812298e-01] [5.00000000e-01 7.83716699e-01 8.28187702e-01] [5.00000000e-01 2.16283301e-01 8.28187702e-01] [2.83716699e-01 0.00000000e+00 3.28187702e-01] [7.16283301e-01 1.28532103e-31 3.28187702e-01] [1.91434982e-01 3.59878517e-01 4.58018149e-01] [8.08565018e-01 6.40121483e-01 4.58018149e-01] [1.40121483e-01 6.91434982e-01 9.58018149e-01] [8.59878517e-01 3.08565018e-01 9.58018149e-01] [3.08565018e-01 8.59878517e-01 4.19818509e-02] [6.91434982e-01 1.40121483e-01 4.19818509e-02] [3.59878517e-01 1.91434982e-01 5.41981851e-01] [6.40121483e-01 8.08565018e-01 5.41981851e-01] [3.08565018e-01 1.40121483e-01 4.19818509e-02] [6.91434982e-01 8.59878517e-01 4.19818509e-02] [3.59878517e-01 8.08565018e-01 5.41981851e-01] [6.40121483e-01 1.91434982e-01 5.41981851e-01] [1.91434982e-01 6.40121483e-01 4.58018149e-01] [8.08565018e-01 3.59878517e-01 4.58018149e-01] [1.40121483e-01 3.08565018e-01 9.58018149e-01] [8.59878517e-01 6.91434982e-01 9.58018149e-01] [1.73581034e-01 2.48069273e-01 5.44187384e-01] [8.26418966e-01 7.51930727e-01 5.44187384e-01] [2.51930727e-01 6.73581034e-01 4.41873845e-02] [7.48069273e-01 3.26418966e-01 4.41873845e-02] [3.26418966e-01 7.48069273e-01 9.55812616e-01] [6.73581034e-01 2.51930727e-01 9.55812616e-01] [2.48069273e-01 1.73581034e-01 4.55812616e-01] [7.51930727e-01 8.26418966e-01 4.55812616e-01] [3.26418966e-01 2.51930727e-01 9.55812616e-01] [6.73581034e-01 7.48069273e-01 9.55812616e-01] [2.48069273e-01 8.26418966e-01 4.55812616e-01] [7.51930727e-01 1.73581034e-01 4.55812616e-01] [1.73581034e-01 7.51930727e-01 5.44187384e-01] [8.26418966e-01 2.48069273e-01 5.44187384e-01] [2.51930727e-01 3.26418966e-01 4.41873845e-02] [7.48069273e-01 6.73581034e-01 4.41873845e-02] [3.50109338e-01 2.97483144e-01 6.94809568e-01] [6.49890662e-01 7.02516856e-01 6.94809568e-01] [2.02516856e-01 8.50109338e-01 1.94809568e-01] [7.97483144e-01 1.49890662e-01 1.94809568e-01] [1.49890662e-01 7.97483144e-01 8.05190432e-01] [8.50109338e-01 2.02516856e-01 8.05190432e-01] [2.97483144e-01 3.50109338e-01 3.05190432e-01] [7.02516856e-01 6.49890662e-01 3.05190432e-01] [1.49890662e-01 2.02516856e-01 8.05190432e-01] [8.50109338e-01 7.97483144e-01 8.05190432e-01] [2.97483144e-01 6.49890662e-01 3.05190432e-01] [7.02516856e-01 3.50109338e-01 3.05190432e-01] [3.50109338e-01 7.02516856e-01 6.94809568e-01] [6.49890662e-01 2.97483144e-01 6.94809568e-01] [2.02516856e-01 1.49890662e-01 1.94809568e-01] [7.97483144e-01 8.50109338e-01 1.94809568e-01] [1.63173385e-01 2.68796911e-01 7.20119254e-01] [8.36826615e-01 7.31203089e-01 7.20119254e-01] [2.31203089e-01 6.63173385e-01 2.20119254e-01] [7.68796911e-01 3.36826615e-01 2.20119254e-01] [3.36826615e-01 7.68796911e-01 7.79880746e-01] [6.63173385e-01 2.31203089e-01 7.79880746e-01] [2.68796911e-01 1.63173385e-01 2.79880746e-01] [7.31203089e-01 8.36826615e-01 2.79880746e-01] [3.36826615e-01 2.31203089e-01 7.79880746e-01] [6.63173385e-01 7.68796911e-01 7.79880746e-01] [2.68796911e-01 8.36826615e-01 2.79880746e-01] [7.31203089e-01 1.63173385e-01 2.79880746e-01] [1.63173385e-01 7.31203089e-01 7.20119254e-01] [8.36826615e-01 2.68796911e-01 7.20119254e-01] [2.31203089e-01 3.36826615e-01 2.20119254e-01] [7.68796911e-01 6.63173385e-01 2.20119254e-01]] cellpar = Cell([[11.315945703327348, -2.319633155183126e-36, 1.2559654474864208e-37], [1.0381867353078158e-35, 11.315945703327271, -4.434623133875631e-17], [-1.7093961369001445e-37, -1.1542720522332067e-16, 24.853698569998997]]) forces = [[-2.67801215e-29 4.55280048e-47 -9.80305558e-30] [-2.67801215e-29 -4.55280048e-47 9.80305558e-30] [-5.32217742e-46 -5.70305178e-10 1.30689211e-09] [ 5.14240568e-46 5.70305178e-10 1.30689211e-09] [ 5.70305178e-10 -6.06955553e-27 1.30689211e-09] [-5.70305178e-10 -6.06955553e-27 1.30689211e-09] [-8.92670717e-30 -5.70305178e-10 -1.30689211e-09] [ 7.25294958e-30 5.70305178e-10 -1.30689211e-09] [-5.70305178e-10 6.06732385e-27 -1.30689211e-09] [ 5.70305178e-10 6.07178720e-27 -1.30689211e-09] [ 3.67793709e-46 3.88693295e-10 -1.62627162e-09] [-3.45423256e-46 -3.88693295e-10 -1.62627162e-09] [-3.88693295e-10 7.55283915e-27 -1.62627162e-09] [ 3.88693295e-10 7.55283915e-27 -1.62627162e-09] [ 3.45423256e-46 3.88693295e-10 1.62627162e-09] [-3.67793709e-46 -3.88693295e-10 1.62627162e-09] [ 3.88693295e-10 -7.50820562e-27 1.62627162e-09] [-3.88693295e-10 -7.54391245e-27 1.62627162e-09] [-8.92670717e-30 -8.52632964e-11 -5.85012263e-10] [ 1.78534143e-29 8.52632964e-11 -5.85012263e-10] [ 8.52632964e-11 2.71695298e-27 -5.85012263e-10] [-8.52632964e-11 2.68124616e-27 -5.85012263e-10] [ 2.67801215e-29 -8.52632964e-11 5.85012263e-10] [ 4.46335359e-29 8.52632964e-11 5.85012263e-10] [-8.52632964e-11 -2.71695298e-27 5.85012263e-10] [ 8.52632964e-11 -2.68124616e-27 5.85012263e-10] [-2.67801215e-29 -1.03321395e-09 -2.83232136e-09] [ 7.57549661e-29 1.03321395e-09 -2.83232136e-09] [ 1.03321395e-09 1.31540558e-26 -2.83232136e-09] [-1.03321395e-09 1.31272757e-26 -2.83232136e-09] [-5.35602430e-29 -1.03321395e-09 2.83232136e-09] [-5.35602430e-29 1.03321395e-09 2.83232136e-09] [-1.03321395e-09 -1.31540558e-26 2.83232136e-09] [ 1.03321395e-09 -1.31540558e-26 2.83232136e-09] [ 1.33900608e-29 2.24713524e-10 1.46627022e-09] [-2.23167679e-29 -2.24713524e-10 1.46627022e-09] [-2.24713524e-10 -6.80974998e-27 1.46627022e-09] [ 2.24713524e-10 -6.80974998e-27 1.46627022e-09] [ 3.57068287e-29 2.24713524e-10 -1.46627022e-09] [-1.78534143e-29 -2.24713524e-10 -1.46627022e-09] [ 2.24713524e-10 6.80974998e-27 -1.46627022e-09] [-2.24713524e-10 6.80974998e-27 -1.46627022e-09] [-1.96297045e-09 1.51088355e-09 3.63831781e-10] [ 1.96297045e-09 -1.51088355e-09 3.63831781e-10] [-1.51088355e-09 -1.96297045e-09 3.63831781e-10] [ 1.51088355e-09 1.96297045e-09 3.63831781e-10] [ 1.96297045e-09 1.51088355e-09 -3.63831781e-10] [-1.96297045e-09 -1.51088355e-09 -3.63831781e-10] [ 1.51088355e-09 -1.96297045e-09 -3.63831781e-10] [-1.51088355e-09 1.96297045e-09 -3.63831781e-10] [ 1.96297045e-09 -1.51088355e-09 -3.63831781e-10] [-1.96297045e-09 1.51088355e-09 -3.63831781e-10] [ 1.51088355e-09 1.96297045e-09 -3.63831781e-10] [-1.51088355e-09 -1.96297045e-09 -3.63831781e-10] [-1.96297045e-09 -1.51088355e-09 3.63831781e-10] [ 1.96297045e-09 1.51088355e-09 3.63831781e-10] [-1.51088355e-09 1.96297045e-09 3.63831781e-10] [ 1.51088355e-09 -1.96297045e-09 3.63831781e-10] [-2.78757438e-09 4.36527742e-10 7.95890437e-10] [ 2.78757438e-09 -4.36527742e-10 7.95890437e-10] [-4.36527742e-10 -2.78757438e-09 7.95890437e-10] [ 4.36527742e-10 2.78757438e-09 7.95890437e-10] [ 2.78757438e-09 4.36527742e-10 -7.95890437e-10] [-2.78757438e-09 -4.36527742e-10 -7.95890437e-10] [ 4.36527742e-10 -2.78757438e-09 -7.95890437e-10] [-4.36527742e-10 2.78757438e-09 -7.95890437e-10] [ 2.78757438e-09 -4.36527742e-10 -7.95890437e-10] [-2.78757438e-09 4.36527742e-10 -7.95890437e-10] [ 4.36527742e-10 2.78757438e-09 -7.95890437e-10] [-4.36527742e-10 -2.78757438e-09 -7.95890437e-10] [-2.78757438e-09 -4.36527742e-10 7.95890437e-10] [ 2.78757438e-09 4.36527742e-10 7.95890437e-10] [-4.36527742e-10 2.78757438e-09 7.95890437e-10] [ 4.36527742e-10 -2.78757438e-09 7.95890437e-10] [-1.37656410e-09 1.44527130e-09 -2.16146942e-09] [ 1.37656410e-09 -1.44527130e-09 -2.16146942e-09] [-1.44527130e-09 -1.37656410e-09 -2.16146942e-09] [ 1.44527130e-09 1.37656410e-09 -2.16146942e-09] [ 1.37656410e-09 1.44527130e-09 2.16146942e-09] [-1.37656410e-09 -1.44527130e-09 2.16146942e-09] [ 1.44527130e-09 -1.37656410e-09 2.16146942e-09] [-1.44527130e-09 1.37656410e-09 2.16146942e-09] [ 1.37656410e-09 -1.44527130e-09 2.16146942e-09] [-1.37656410e-09 1.44527130e-09 2.16146942e-09] [ 1.44527130e-09 1.37656410e-09 2.16146942e-09] [-1.44527130e-09 -1.37656410e-09 2.16146942e-09] [-1.37656410e-09 -1.44527130e-09 -2.16146942e-09] [ 1.37656410e-09 1.44527130e-09 -2.16146942e-09] [-1.44527130e-09 1.37656410e-09 -2.16146942e-09] [ 1.44527130e-09 -1.37656410e-09 -2.16146942e-09] [-1.69067142e-09 2.02980364e-09 -5.67583151e-09] [ 1.69067142e-09 -2.02980364e-09 -5.67583151e-09] [-2.02980364e-09 -1.69067142e-09 -5.67583151e-09] [ 2.02980364e-09 1.69067142e-09 -5.67583151e-09] [ 1.69067142e-09 2.02980364e-09 5.67583151e-09] [-1.69067142e-09 -2.02980364e-09 5.67583151e-09] [ 2.02980364e-09 -1.69067142e-09 5.67583151e-09] [-2.02980364e-09 1.69067142e-09 5.67583151e-09] [ 1.69067142e-09 -2.02980364e-09 5.67583151e-09] [-1.69067142e-09 2.02980364e-09 5.67583151e-09] [ 2.02980364e-09 1.69067142e-09 5.67583151e-09] [-2.02980364e-09 -1.69067142e-09 5.67583151e-09] [-1.69067142e-09 -2.02980364e-09 -5.67583151e-09] [ 1.69067142e-09 2.02980364e-09 -5.67583151e-09] [-2.02980364e-09 1.69067142e-09 -5.67583151e-09] [ 2.02980364e-09 -1.69067142e-09 -5.67583151e-09]] stress = [ 3.36397345e-11 3.36397345e-11 -3.02174741e-11 -6.06526403e-28 -1.12196302e-32 -2.25200886e-49] energy per atom = -2.9160084036622913 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0