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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 16:35:30 -171.861176 13.799681 BFGS: 1 16:35:31 -189.459122 13.029632 BFGS: 2 16:35:31 -200.590978 11.865555 BFGS: 3 16:35:31 -210.834667 10.950605 BFGS: 4 16:35:31 -220.557515 10.311161 BFGS: 5 16:35:31 -230.155902 9.756747 BFGS: 6 16:35:31 -239.555204 9.442891 BFGS: 7 16:35:31 -248.565992 9.013534 BFGS: 8 16:35:31 -257.202806 8.763697 BFGS: 9 16:35:31 -265.301504 7.862742 BFGS: 10 16:35:31 -272.879101 5.839234 BFGS: 11 16:35:31 -279.537120 3.056342 BFGS: 12 16:35:31 -284.182933 2.129520 BFGS: 13 16:35:32 -287.689761 1.809001 BFGS: 14 16:35:32 -289.054021 1.699217 BFGS: 15 16:35:32 -289.672731 1.533015 BFGS: 16 16:35:32 -290.528813 1.330143 BFGS: 17 16:35:32 -291.010501 1.411600 BFGS: 18 16:35:32 -291.352467 1.433057 BFGS: 19 16:35:32 -291.760737 1.363975 BFGS: 20 16:35:32 -292.318994 1.195077 BFGS: 21 16:35:32 -292.673200 1.104882 BFGS: 22 16:35:32 -292.939271 1.016952 BFGS: 23 16:35:32 -293.164376 1.026987 BFGS: 24 16:35:32 -293.378469 0.991340 BFGS: 25 16:35:32 -293.583192 0.918289 BFGS: 26 16:35:32 -293.769857 0.776091 BFGS: 27 16:35:32 -293.934152 0.671183 BFGS: 28 16:35:32 -294.072870 0.583047 BFGS: 29 16:35:32 -294.185760 0.467473 BFGS: 30 16:35:32 -294.268089 0.429422 BFGS: 31 16:35:32 -294.327723 0.413046 BFGS: 32 16:35:32 -294.380005 0.416155 BFGS: 33 16:35:33 -294.454176 0.472782 BFGS: 34 16:35:33 -294.539333 0.542132 BFGS: 35 16:35:33 -294.627508 0.588047 BFGS: 36 16:35:33 -294.718204 0.618178 BFGS: 37 16:35:33 -294.810477 0.636163 BFGS: 38 16:35:33 -294.904019 0.646139 BFGS: 39 16:35:33 -294.998396 0.650201 BFGS: 40 16:35:33 -295.093293 0.651738 BFGS: 41 16:35:33 -295.188404 0.651608 BFGS: 42 16:35:33 -295.283449 0.648050 BFGS: 43 16:35:33 -295.378204 0.642642 BFGS: 44 16:35:33 -295.472448 0.635055 BFGS: 45 16:35:33 -295.566022 0.626310 BFGS: 46 16:35:33 -295.658758 0.616122 BFGS: 47 16:35:33 -295.750549 0.605180 BFGS: 48 16:35:33 -295.841266 0.593230 BFGS: 49 16:35:33 -295.930836 0.580757 BFGS: 50 16:35:33 -296.019158 0.567529 BFGS: 51 16:35:33 -296.106180 0.553909 BFGS: 52 16:35:34 -296.191820 0.539684 BFGS: 53 16:35:34 -296.276036 0.529079 BFGS: 54 16:35:34 -296.358758 0.518725 BFGS: 55 16:35:34 -296.439955 0.508055 BFGS: 56 16:35:34 -296.519561 0.497022 BFGS: 57 16:35:34 -296.597556 0.485713 BFGS: 58 16:35:34 -296.673875 0.474070 BFGS: 59 16:35:34 -296.748511 0.463602 BFGS: 60 16:35:34 -296.821306 0.459516 BFGS: 61 16:35:34 -296.891686 0.458550 BFGS: 62 16:35:34 -296.958424 0.456838 BFGS: 63 16:35:34 -297.022598 0.453587 BFGS: 64 16:35:34 -297.084277 0.449483 BFGS: 65 16:35:34 -297.144269 0.445051 BFGS: 66 16:35:34 -297.201989 0.440072 BFGS: 67 16:35:34 -297.258496 0.435292 BFGS: 68 16:35:34 -297.312588 0.438733 BFGS: 69 16:35:34 -297.366066 0.447360 BFGS: 70 16:35:35 -297.416700 0.458332 BFGS: 71 16:35:35 -297.467567 0.465965 BFGS: 72 16:35:35 -297.515054 0.477747 BFGS: 73 16:35:35 -297.563429 0.484456 BFGS: 74 16:35:35 -297.608609 0.495908 BFGS: 75 16:35:35 -297.654530 0.502662 BFGS: 76 16:35:35 -297.698254 0.512731 BFGS: 77 16:35:35 -297.742348 0.519502 BFGS: 78 16:35:35 -297.785163 0.528013 BFGS: 79 16:35:35 -297.828242 0.534187 BFGS: 80 16:35:35 -297.870688 0.541076 BFGS: 81 16:35:36 -297.913510 0.546076 BFGS: 82 16:35:36 -297.956183 0.551135 BFGS: 83 16:35:36 -297.999449 0.554439 BFGS: 84 16:35:36 -298.042961 0.557319 BFGS: 85 16:35:36 -298.087265 0.558380 BFGS: 86 16:35:36 -298.131822 0.558592 BFGS: 87 16:35:36 -298.177083 0.556807 BFGS: 88 16:35:36 -298.222832 0.553789 BFGS: 89 16:35:36 -298.269467 0.548503 BFGS: 90 16:35:37 -298.316743 0.541575 BFGS: 91 16:35:37 -298.365048 0.531961 BFGS: 92 16:35:37 -298.414088 0.520209 BFGS: 93 16:35:37 -298.464323 0.505104 BFGS: 94 16:35:37 -298.515395 0.487163 BFGS: 95 16:35:37 -298.568048 0.464641 BFGS: 96 16:35:37 -298.621897 0.438027 BFGS: 97 16:35:37 -298.665373 0.712493 BFGS: 98 16:35:38 -298.731444 0.599504 BFGS: 99 16:35:38 -298.803064 0.354477 BFGS: 100 16:35:38 -298.876585 0.406967 BFGS: 101 16:35:38 -298.939208 0.565629 BFGS: 102 16:35:38 -299.013829 0.607175 BFGS: 103 16:35:38 -299.104591 0.433610 BFGS: 104 16:35:38 -299.202357 0.526506 BFGS: 105 16:35:38 -299.314556 0.751597 BFGS: 106 16:35:39 -299.393944 0.513608 BFGS: 107 16:35:39 -299.442216 0.474005 BFGS: 108 16:35:39 -299.480473 0.476913 BFGS: 109 16:35:39 -299.514694 0.465227 BFGS: 110 16:35:39 -299.547046 0.452898 BFGS: 111 16:35:39 -299.578208 0.440379 BFGS: 112 16:35:40 -299.608632 0.428357 BFGS: 113 16:35:40 -299.638595 0.417182 BFGS: 114 16:35:40 -299.668307 0.406884 BFGS: 115 16:35:40 -299.697915 0.397463 BFGS: 116 16:35:40 -299.727533 0.389331 BFGS: 117 16:35:40 -299.756763 0.452910 BFGS: 118 16:35:40 -299.788642 0.373534 BFGS: 119 16:35:41 -299.817212 0.431944 BFGS: 120 16:35:41 -299.847080 0.415886 BFGS: 121 16:35:41 -299.876908 0.420699 BFGS: 122 16:35:41 -299.907301 0.418427 BFGS: 123 16:35:41 -299.938289 0.416604 BFGS: 124 16:35:41 -299.969830 0.412542 BFGS: 125 16:35:42 -300.002016 0.408702 BFGS: 126 16:35:42 -300.034744 0.422239 BFGS: 127 16:35:42 -300.068077 0.435372 BFGS: 128 16:35:42 -300.101882 0.447893 BFGS: 129 16:35:42 -300.136222 0.459915 BFGS: 130 16:35:42 -300.170928 0.471218 BFGS: 131 16:35:42 -300.206109 0.481979 BFGS: 132 16:35:43 -300.241522 0.491909 BFGS: 133 16:35:43 -300.277409 0.501323 BFGS: 134 16:35:43 -300.313335 0.509739 BFGS: 135 16:35:43 -300.349886 0.517804 BFGS: 136 16:35:43 -300.386066 0.524531 BFGS: 137 16:35:43 -300.423357 0.531365 BFGS: 138 16:35:43 -300.459382 0.536276 BFGS: 139 16:35:44 -300.497114 0.541738 BFGS: 140 16:35:44 -300.533455 0.545267 BFGS: 141 16:35:44 -300.571170 0.548728 BFGS: 142 16:35:44 -300.608469 0.550823 BFGS: 143 16:35:44 -300.646653 0.552258 BFGS: 144 16:35:44 -300.684916 0.552508 BFGS: 145 16:35:45 -300.723894 0.551792 BFGS: 146 16:35:45 -300.763151 0.549809 BFGS: 147 16:35:45 -300.803106 0.546588 BFGS: 148 16:35:45 -300.843440 0.541836 BFGS: 149 16:35:45 -300.884528 0.535451 BFGS: 150 16:35:45 -300.926045 0.527006 BFGS: 151 16:35:46 -300.968458 0.516218 BFGS: 152 16:35:46 -301.011309 0.502254 BFGS: 153 16:35:46 -301.051907 0.485966 BFGS: 154 16:35:46 -301.086480 0.468391 BFGS: 155 16:35:46 -301.116583 0.451004 BFGS: 156 16:35:46 -301.143616 0.432240 BFGS: 157 16:35:46 -301.168454 0.414820 BFGS: 158 16:35:47 -301.191896 0.395688 BFGS: 159 16:35:47 -301.214479 0.378634 BFGS: 160 16:35:47 -301.236666 0.360254 BFGS: 161 16:35:47 -301.258843 0.343657 BFGS: 162 16:35:47 -301.281257 0.326620 BFGS: 163 16:35:47 -301.304117 0.310885 BFGS: 164 16:35:47 -301.327541 0.295246 BFGS: 165 16:35:47 -301.351611 0.287648 BFGS: 166 16:35:47 -301.376406 0.286624 BFGS: 167 16:35:48 -301.401928 0.285836 BFGS: 168 16:35:48 -301.428255 0.283118 BFGS: 169 16:35:48 -301.455349 0.279902 BFGS: 170 16:35:48 -301.483319 0.275314 BFGS: 171 16:35:48 -301.512123 0.272350 BFGS: 172 16:35:48 -301.541937 0.271745 BFGS: 173 16:35:48 -301.572764 0.272902 BFGS: 174 16:35:49 -301.604907 0.270587 BFGS: 175 16:35:49 -301.638486 0.270451 BFGS: 176 16:35:49 -301.674021 0.267830 BFGS: 177 16:35:49 -301.711849 0.265971 BFGS: 178 16:35:49 -301.752865 0.269996 BFGS: 179 16:35:50 -301.793582 0.288013 BFGS: 180 16:35:50 -301.829277 0.312010 BFGS: 181 16:35:50 -301.862019 0.329249 BFGS: 182 16:35:50 -301.893091 0.341126 BFGS: 183 16:35:51 -301.923107 0.349106 BFGS: 184 16:35:51 -301.952499 0.353998 BFGS: 185 16:35:51 -301.981469 0.356643 BFGS: 186 16:35:51 -302.010185 0.357482 BFGS: 187 16:35:51 -302.038722 0.359414 BFGS: 188 16:35:52 -302.067156 0.362865 BFGS: 189 16:35:52 -302.095515 0.365530 BFGS: 190 16:35:52 -302.123836 0.367548 BFGS: 191 16:35:53 -302.152128 0.368972 BFGS: 192 16:35:53 -302.180408 0.369896 BFGS: 193 16:35:53 -302.208675 0.370357 BFGS: 194 16:35:53 -302.236936 0.370421 BFGS: 195 16:35:53 -302.265185 0.370111 BFGS: 196 16:35:53 -302.293421 0.369477 BFGS: 197 16:35:53 -302.321636 0.368533 BFGS: 198 16:35:53 -302.349825 0.367317 BFGS: 199 16:35:53 -302.377975 0.365839 BFGS: 200 16:35:54 -302.406080 0.364128 BFGS: 201 16:35:54 -302.434124 0.362192 BFGS: 202 16:35:54 -302.462100 0.361919 BFGS: 203 16:35:54 -302.489991 0.362704 BFGS: 204 16:35:54 -302.517787 0.363017 BFGS: 205 16:35:54 -302.545471 0.362873 BFGS: 206 16:35:55 -302.573032 0.362304 BFGS: 207 16:35:55 -302.600454 0.361321 BFGS: 208 16:35:55 -302.627723 0.359956 BFGS: 209 16:35:55 -302.654824 0.358216 BFGS: 210 16:35:56 -302.681744 0.356131 BFGS: 211 16:35:56 -302.708466 0.353707 BFGS: 212 16:35:56 -302.734979 0.350974 BFGS: 213 16:35:56 -302.761264 0.347933 BFGS: 214 16:35:56 -302.787314 0.344616 BFGS: 215 16:35:57 -302.813107 0.341018 BFGS: 216 16:35:58 -302.838638 0.337177 BFGS: 217 16:35:58 -302.863886 0.333077 BFGS: 218 16:35:58 -302.888847 0.328766 BFGS: 219 16:35:59 -302.913498 0.324212 BFGS: 220 16:35:59 -302.937840 0.319482 BFGS: 221 16:36:00 -302.961846 0.314518 BFGS: 222 16:36:00 -302.985524 0.309418 BFGS: 223 16:36:00 -303.008838 0.304077 BFGS: 224 16:36:00 -303.031812 0.298658 BFGS: 225 16:36:00 -303.054391 0.292964 BFGS: 226 16:36:00 -303.076626 0.287285 BFGS: 227 16:36:01 -303.098424 0.281242 BFGS: 228 16:36:01 -303.119895 0.275386 BFGS: 229 16:36:01 -303.140865 0.268953 BFGS: 230 16:36:02 -303.161560 0.263065 BFGS: 231 16:36:02 -303.181638 0.256108 BFGS: 232 16:36:02 -303.201574 0.250465 BFGS: 233 16:36:03 -303.220676 0.242709 BFGS: 234 16:36:04 -303.239876 0.237667 BFGS: 235 16:36:04 -303.257968 0.229322 BFGS: 236 16:36:04 -303.276308 0.227871 BFGS: 237 16:36:04 -303.293562 0.220580 BFGS: 238 16:36:04 -303.310849 0.218078 BFGS: 239 16:36:05 -303.327330 0.211890 BFGS: 240 16:36:05 -303.343586 0.208445 BFGS: 241 16:36:05 -303.359227 0.202974 BFGS: 242 16:36:05 -303.374504 0.199054 BFGS: 243 16:36:05 -303.389256 0.194001 BFGS: 244 16:36:05 -303.403579 0.189815 BFGS: 245 16:36:05 -303.417423 0.185111 BFGS: 246 16:36:05 -303.430802 0.180666 BFGS: 247 16:36:05 -303.443739 0.176434 BFGS: 248 16:36:05 -303.456179 0.171549 BFGS: 249 16:36:05 -303.468219 0.168103 BFGS: 250 16:36:06 -303.479734 0.162513 BFGS: 251 16:36:06 -303.490885 0.159975 BFGS: 252 16:36:06 -303.501516 0.153998 BFGS: 253 16:36:06 -303.511788 0.151704 BFGS: 254 16:36:06 -303.521589 0.146034 BFGS: 255 16:36:06 -303.531021 0.143734 BFGS: 256 16:36:06 -303.540043 0.138274 BFGS: 257 16:36:06 -303.548696 0.136492 BFGS: 258 16:36:07 -303.557000 0.130584 BFGS: 259 16:36:07 -303.564944 0.130359 BFGS: 260 16:36:07 -303.572614 0.122679 BFGS: 261 16:36:07 -303.579930 0.126073 BFGS: 262 16:36:07 -303.587081 0.114048 BFGS: 263 16:36:07 -303.593855 0.123954 BFGS: 264 16:36:07 -303.600603 0.107111 BFGS: 265 16:36:08 -303.606991 0.118974 BFGS: 266 16:36:08 -303.613419 0.107243 BFGS: 267 16:36:08 -303.619645 0.112941 BFGS: 268 16:36:08 -303.625925 0.108286 BFGS: 269 16:36:09 -303.632171 0.110569 BFGS: 270 16:36:09 -303.638520 0.109440 BFGS: 271 16:36:09 -303.644960 0.111060 BFGS: 272 16:36:09 -303.651578 0.115643 BFGS: 273 16:36:09 -303.658373 0.123827 BFGS: 274 16:36:10 -303.665110 0.134313 BFGS: 275 16:36:10 -303.671967 0.146360 BFGS: 276 16:36:10 -303.678902 0.160919 BFGS: 277 16:36:10 -303.686113 0.176152 BFGS: 278 16:36:11 -303.693330 0.196402 BFGS: 279 16:36:11 -303.700212 0.222902 BFGS: 280 16:36:11 -303.708394 0.242309 BFGS: 281 16:36:11 -303.716129 0.273953 BFGS: 282 16:36:11 -303.724266 0.304733 BFGS: 283 16:36:12 -303.734182 0.328499 BFGS: 284 16:36:12 -303.745270 0.349674 BFGS: 285 16:36:12 -303.755577 0.383749 BFGS: 286 16:36:12 -303.766796 0.420941 BFGS: 287 16:36:12 -303.778445 0.458103 BFGS: 288 16:36:13 -303.785592 0.493414 BFGS: 289 16:36:13 -303.802366 0.541280 BFGS: 290 16:36:13 -303.819263 0.593725 BFGS: 291 16:36:13 -303.836686 0.648598 BFGS: 292 16:36:13 -303.854957 0.705932 BFGS: 293 16:36:13 -303.874385 0.764842 BFGS: 294 16:36:13 -303.895269 0.826490 BFGS: 295 16:36:14 -303.917900 0.888726 BFGS: 296 16:36:14 -303.942536 0.954830 BFGS: 297 16:36:14 -303.969430 1.018551 BFGS: 298 16:36:14 -303.998700 1.090458 BFGS: 299 16:36:14 -304.030394 1.142327 BFGS: 300 16:36:14 -304.061471 1.192822 BFGS: 301 16:36:14 -304.086717 1.208040 BFGS: 302 16:36:15 -304.119153 1.257102 BFGS: 303 16:36:15 -304.148978 1.296415 BFGS: 304 16:36:15 -304.180542 1.337522 BFGS: 305 16:36:15 -304.212615 1.373187 BFGS: 306 16:36:15 -304.232015 1.403110 BFGS: 307 16:36:15 -304.271672 1.427084 BFGS: 308 16:36:15 -304.318962 1.445489 BFGS: 309 16:36:15 -304.371366 1.450209 BFGS: 310 16:36:16 -304.427436 1.439843 BFGS: 311 16:36:16 -304.487087 1.410161 BFGS: 312 16:36:16 -304.549257 1.362578 BFGS: 313 16:36:16 -304.614007 1.295839 BFGS: 314 16:36:16 -304.680839 1.213258 BFGS: 315 16:36:16 -304.749885 1.115539 BFGS: 316 16:36:16 -304.821000 1.007025 BFGS: 317 16:36:16 -304.894457 0.889326 BFGS: 318 16:36:17 -304.970581 0.767477 BFGS: 319 16:36:17 -305.055830 0.668424 BFGS: 320 16:36:17 -305.162344 0.642649 BFGS: 321 16:36:17 -305.268282 0.702652 BFGS: 322 16:36:17 -305.383931 0.829341 BFGS: 323 16:36:17 -305.518936 0.933800 BFGS: 324 16:36:17 -305.671760 1.018801 BFGS: 325 16:36:18 -305.877609 1.017528 BFGS: 326 16:36:18 -306.113930 0.920872 BFGS: 327 16:36:18 -305.387880 2.551408 BFGS: 328 16:36:18 -306.186696 1.205339 BFGS: 329 16:36:18 -306.351481 0.891330 BFGS: 330 16:36:18 -306.393254 1.023649 BFGS: 331 16:36:19 -306.457004 1.137453 BFGS: 332 16:36:19 -306.561650 1.026424 BFGS: 333 16:36:19 -306.646182 0.960179 BFGS: 334 16:36:19 -306.729829 0.548374 BFGS: 335 16:36:19 -306.785660 0.381553 BFGS: 336 16:36:19 -306.818261 0.385941 BFGS: 337 16:36:20 -306.845399 0.291946 BFGS: 338 16:36:20 -306.873249 0.355408 BFGS: 339 16:36:20 -306.897786 0.397788 BFGS: 340 16:36:20 -306.909169 0.394446 BFGS: 341 16:36:20 -306.923069 0.456119 BFGS: 342 16:36:20 -306.930741 0.428640 BFGS: 343 16:36:20 -306.935202 0.410354 BFGS: 344 16:36:21 -306.939542 0.391998 BFGS: 345 16:36:21 -306.947895 0.390679 BFGS: 346 16:36:21 -306.953484 0.402450 BFGS: 347 16:36:21 -306.956458 0.428761 BFGS: 348 16:36:21 -306.957710 0.443994 BFGS: 349 16:36:21 -306.960747 0.454927 BFGS: 350 16:36:21 -306.963371 0.474647 BFGS: 351 16:36:22 -306.966715 0.472070 BFGS: 352 16:36:22 -306.968798 0.480885 BFGS: 353 16:36:22 -306.970412 0.471335 BFGS: 354 16:36:22 -306.972659 0.475085 BFGS: 355 16:36:22 -306.977538 0.479293 BFGS: 356 16:36:22 -306.985680 0.508497 BFGS: 357 16:36:22 -306.993802 0.539957 BFGS: 358 16:36:23 -306.999506 0.563244 BFGS: 359 16:36:23 -307.002597 0.553942 BFGS: 360 16:36:23 -307.006701 0.542119 BFGS: 361 16:36:23 -307.014698 0.560833 BFGS: 362 16:36:23 -307.025616 0.569533 BFGS: 363 16:36:24 -307.037817 0.571254 BFGS: 364 16:36:24 -307.050783 0.568635 BFGS: 365 16:36:25 -307.064103 0.562971 BFGS: 366 16:36:25 -307.077502 0.555328 BFGS: 367 16:36:25 -307.090797 0.546337 BFGS: 368 16:36:25 -307.103866 0.536432 BFGS: 369 16:36:25 -307.116621 0.525878 BFGS: 370 16:36:25 -307.128978 0.514857 BFGS: 371 16:36:26 -307.140844 0.503511 BFGS: 372 16:36:26 -307.152102 0.491968 BFGS: 373 16:36:26 -307.162615 0.480368 BFGS: 374 16:36:26 -307.172241 0.468861 BFGS: 375 16:36:26 -307.180860 0.457608 BFGS: 376 16:36:26 -307.188402 0.446786 BFGS: 377 16:36:26 -307.194873 0.436590 BFGS: 378 16:36:27 -307.200369 0.427239 BFGS: 379 16:36:27 -307.205072 0.418965 BFGS: 380 16:36:27 -307.209223 0.411968 BFGS: 381 16:36:27 -307.213073 0.406348 BFGS: 382 16:36:27 -307.216816 0.406598 BFGS: 383 16:36:27 -307.220564 0.408738 BFGS: 384 16:36:27 -307.224349 0.408012 BFGS: 385 16:36:28 -307.228158 0.404641 BFGS: 386 16:36:28 -307.231927 0.398878 BFGS: 387 16:36:28 -307.235612 0.395395 BFGS: 388 16:36:28 -307.239026 0.396296 BFGS: 389 16:36:28 -307.242358 0.396036 BFGS: 390 16:36:28 -307.244506 0.400630 BFGS: 391 16:36:28 -307.246729 0.397471 BFGS: 392 16:36:28 -307.247721 0.404611 BFGS: 393 16:36:29 -307.248355 0.407004 BFGS: 394 16:36:29 -307.249384 0.410995 BFGS: 395 16:36:29 -307.249900 0.410619 BFGS: 396 16:36:29 -307.251788 0.410618 BFGS: 397 16:36:29 -307.254773 0.406087 BFGS: 398 16:36:29 -307.258616 0.411672 BFGS: 399 16:36:29 -307.262041 0.391691 BFGS: 400 16:36:29 -307.263672 0.396343 BFGS: 401 16:36:30 -307.264977 0.389951 BFGS: 402 16:36:30 -307.266002 0.397664 BFGS: 403 16:36:30 -307.266913 0.397077 BFGS: 404 16:36:30 -307.267949 0.407748 BFGS: 405 16:36:30 -307.269711 0.406920 BFGS: 406 16:36:30 -307.271287 0.408877 BFGS: 407 16:36:30 -307.271974 0.390383 BFGS: 408 16:36:30 -307.272239 0.387644 BFGS: 409 16:36:30 -307.272370 0.378105 BFGS: 410 16:36:30 -307.272477 0.376373 BFGS: 411 16:36:30 -307.272563 0.373653 BFGS: 412 16:36:31 -307.272611 0.375492 BFGS: 413 16:36:31 -307.272636 0.376689 BFGS: 414 16:36:31 -307.272647 0.378202 BFGS: 415 16:36:31 -307.272652 0.378837 BFGS: 416 16:36:31 -307.272654 0.379397 BFGS: 417 16:36:32 -307.272655 0.379477 BFGS: 418 16:36:32 -307.272655 0.379577 BFGS: 419 16:36:32 -307.272655 0.379507 BFGS: 420 16:36:33 -307.272655 0.379337 BFGS: 421 16:36:33 -307.272656 0.379147 BFGS: 422 16:36:34 -307.272657 0.378769 BFGS: 423 16:36:34 -307.272659 0.378191 BFGS: 424 16:36:34 -307.272666 0.377235 BFGS: 425 16:36:34 -307.272683 0.375709 BFGS: 426 16:36:34 -307.272727 0.373266 BFGS: 427 16:36:35 -307.272843 0.369401 BFGS: 428 16:36:35 -307.273145 0.363396 BFGS: 429 16:36:35 -307.273933 0.354355 BFGS: 430 16:36:35 -307.275981 0.345442 BFGS: 431 16:36:35 -307.280394 0.345599 BFGS: 432 16:36:35 -307.287553 0.345121 BFGS: 433 16:36:35 -307.298275 0.343843 BFGS: 434 16:36:35 -307.313252 0.341753 BFGS: 435 16:36:36 -307.333303 0.350195 BFGS: 436 16:36:36 -307.359530 0.360994 BFGS: 437 16:36:36 -307.393527 0.366809 BFGS: 438 16:36:36 -307.437227 0.366096 BFGS: 439 16:36:36 -307.492858 0.359731 BFGS: 440 16:36:36 -307.553900 0.341195 BFGS: 441 16:36:36 -307.623347 0.386442 BFGS: 442 16:36:36 -307.654672 0.311485 BFGS: 443 16:36:36 -307.700885 0.387301 BFGS: 444 16:36:36 -307.756678 0.407420 BFGS: 445 16:36:36 -307.814516 0.354574 BFGS: 446 16:36:36 -307.836913 0.352416 BFGS: 447 16:36:36 -307.861317 0.386146 BFGS: 448 16:36:36 -307.874259 0.374147 BFGS: 449 16:36:36 -307.889385 0.376557 BFGS: 450 16:36:36 -307.901021 0.373143 BFGS: 451 16:36:37 -307.913026 0.360851 BFGS: 452 16:36:37 -307.923218 0.361110 BFGS: 453 16:36:37 -307.933767 0.345099 BFGS: 454 16:36:37 -307.943155 0.341587 BFGS: 455 16:36:37 -307.952460 0.330227 BFGS: 456 16:36:37 -307.961288 0.322373 BFGS: 457 16:36:38 -307.969916 0.313510 BFGS: 458 16:36:38 -307.978503 0.304840 BFGS: 459 16:36:38 -307.987200 0.297008 BFGS: 460 16:36:38 -307.995575 0.288431 BFGS: 461 16:36:38 -308.243234 1.262768 BFGS: 462 16:36:38 -308.408503 0.958149 BFGS: 463 16:36:38 -308.487749 0.667551 BFGS: 464 16:36:38 -308.528344 0.340789 BFGS: 465 16:36:38 -308.548946 0.278921 BFGS: 466 16:36:39 -308.562023 0.276912 BFGS: 467 16:36:39 -308.575374 0.279160 BFGS: 468 16:36:39 -308.585846 0.290470 BFGS: 469 16:36:39 -308.596399 0.305809 BFGS: 470 16:36:39 -308.604617 0.334577 BFGS: 471 16:36:39 -308.611950 0.359350 BFGS: 472 16:36:39 -308.617294 0.392048 BFGS: 473 16:36:39 -308.620934 0.420448 BFGS: 474 16:36:39 -308.622206 0.424106 BFGS: 475 16:36:39 -308.624698 0.406371 BFGS: 476 16:36:39 -308.626969 0.404159 BFGS: 477 16:36:39 -308.629773 0.412060 BFGS: 478 16:36:39 -308.632333 0.434580 BFGS: 479 16:36:40 -308.634341 0.469523 BFGS: 480 16:36:40 -308.635011 0.484407 BFGS: 481 16:36:40 -308.635476 0.497005 BFGS: 482 16:36:40 -308.635697 0.504288 BFGS: 483 16:36:40 -308.635956 0.516550 BFGS: 484 16:36:40 -308.636143 0.522452 BFGS: 485 16:36:40 -308.636414 0.525350 BFGS: 486 16:36:40 -308.636539 0.520983 BFGS: 487 16:36:40 -308.636593 0.515358 BFGS: 488 16:36:40 -308.636617 0.511695 BFGS: 489 16:36:40 -308.636629 0.508940 BFGS: 490 16:36:40 -308.636633 0.507934 BFGS: 491 16:36:40 -308.636637 0.506638 BFGS: 492 16:36:40 -308.636638 0.506487 BFGS: 493 16:36:41 -308.636638 0.506398 BFGS: 494 16:36:41 -308.636638 0.506389 BFGS: 495 16:36:41 -308.636638 0.506333 BFGS: 496 16:36:41 -308.636638 0.506278 BFGS: 497 16:36:41 -308.636639 0.506152 BFGS: 498 16:36:41 -308.636639 0.505973 BFGS: 499 16:36:41 -308.636641 0.505676 BFGS: 500 16:36:41 -308.636646 0.505221 BFGS: 501 16:36:41 -308.636658 0.504492 BFGS: 502 16:36:41 -308.636691 0.503332 BFGS: 503 16:36:41 -308.636776 0.501448 BFGS: 504 16:36:41 -308.636999 0.498341 BFGS: 505 16:36:41 -308.637582 0.493103 BFGS: 506 16:36:41 -308.639102 0.484066 BFGS: 507 16:36:41 -308.643034 0.468151 BFGS: 508 16:36:41 -308.652796 0.441069 BFGS: 509 16:36:41 -308.671504 0.407198 BFGS: 510 16:36:42 -308.709472 0.359993 BFGS: 511 16:36:42 -308.782478 0.299526 BFGS: 512 16:36:42 -308.829527 0.259906 BFGS: 513 16:36:42 -308.864746 0.237325 BFGS: 514 16:36:42 -308.898433 0.265858 BFGS: 515 16:36:42 -308.922484 0.199112 BFGS: 516 16:36:42 -308.943087 0.236055 BFGS: 517 16:36:42 -308.960204 0.172571 BFGS: 518 16:36:42 -308.972063 0.146941 BFGS: 519 16:36:42 -308.980173 0.098887 BFGS: 520 16:36:42 -308.983683 0.067125 BFGS: 521 16:36:42 -308.984540 0.061360 BFGS: 522 16:36:42 -308.984747 0.067190 BFGS: 523 16:36:42 -308.984972 0.065618 BFGS: 524 16:36:42 -308.985179 0.057802 BFGS: 525 16:36:42 -308.985258 0.058966 BFGS: 526 16:36:42 -308.985302 0.060460 BFGS: 527 16:36:42 -308.985330 0.060835 BFGS: 528 16:36:42 -308.985341 0.061096 BFGS: 529 16:36:43 -308.985348 0.061267 BFGS: 530 16:36:43 -308.985349 0.061328 BFGS: 531 16:36:43 -308.985350 0.061421 BFGS: 532 16:36:43 -308.985350 0.061435 BFGS: 533 16:36:43 -308.985350 0.061457 BFGS: 534 16:36:43 -308.985350 0.061459 BFGS: 535 16:36:43 -308.985351 0.061455 BFGS: 536 16:36:43 -308.985351 0.061453 BFGS: 537 16:36:43 -308.985351 0.061448 BFGS: 538 16:36:43 -308.985351 0.061448 BFGS: 539 16:36:43 -308.985351 0.061448 BFGS: 540 16:36:43 -308.985351 0.061449 BFGS: 541 16:36:43 -308.985351 0.061454 BFGS: 542 16:36:43 -308.985351 0.061460 BFGS: 543 16:36:43 -308.985351 0.061473 BFGS: 544 16:36:43 -308.985351 0.061493 BFGS: 545 16:36:43 -308.985351 0.061527 BFGS: 546 16:36:43 -308.985351 0.061584 BFGS: 547 16:36:44 -308.985353 0.061681 BFGS: 548 16:36:44 -308.985357 0.061842 BFGS: 549 16:36:44 -308.985366 0.062114 BFGS: 550 16:36:44 -308.985392 0.062569 BFGS: 551 16:36:44 -308.985459 0.063327 BFGS: 552 16:36:44 -308.985635 0.064580 BFGS: 553 16:36:44 -308.986091 0.066623 BFGS: 554 16:36:44 -308.987270 0.069864 BFGS: 555 16:36:44 -308.990287 0.096970 BFGS: 556 16:36:44 -308.997702 0.138970 BFGS: 557 16:36:44 -309.003422 0.151880 BFGS: 558 16:36:44 -309.009006 0.156467 BFGS: 559 16:36:44 -309.012590 0.170492 BFGS: 560 16:36:44 -309.019113 0.164953 BFGS: 561 16:36:44 -309.024976 0.167418 BFGS: 562 16:36:44 -309.030543 0.166822 BFGS: 563 16:36:44 -309.035920 0.164795 BFGS: 564 16:36:44 -309.041098 0.161446 BFGS: 565 16:36:45 -309.046087 0.157279 BFGS: 566 16:36:45 -309.050878 0.152386 BFGS: 567 16:36:45 -309.055468 0.146971 BFGS: 568 16:36:45 -309.059853 0.141070 BFGS: 569 16:36:45 -309.064026 0.134796 BFGS: 570 16:36:45 -309.067984 0.128135 BFGS: 571 16:36:45 -309.071720 0.121190 BFGS: 572 16:36:45 -309.075229 0.113866 BFGS: 573 16:36:45 -309.078503 0.106374 BFGS: 574 16:36:45 -309.081540 0.098327 BFGS: 575 16:36:45 -309.084321 0.090600 BFGS: 576 16:36:45 -309.086869 0.081071 BFGS: 577 16:36:45 -309.089088 0.074963 BFGS: 578 16:36:45 -309.091140 0.062932 BFGS: 579 16:36:45 -309.092838 0.055447 BFGS: 580 16:36:45 -309.094277 0.045080 BFGS: 581 16:36:45 -309.095403 0.035371 BFGS: 582 16:36:46 -309.096226 0.024362 BFGS: 583 16:36:46 -309.096722 0.013398 BFGS: 584 16:36:46 -309.096879 0.005213 BFGS: 585 16:36:46 -309.096879 0.002449 BFGS: 586 16:36:46 -309.096880 0.001277 BFGS: 587 16:36:46 -309.096880 0.001830 BFGS: 588 16:36:46 -309.096881 0.000787 BFGS: 589 16:36:46 -309.096881 0.000845 BFGS: 590 16:36:46 -309.096881 0.000372 BFGS: 591 16:36:46 -309.096881 0.000303 BFGS: 592 16:36:46 -309.096881 0.000129 BFGS: 593 16:36:46 -309.096881 0.000073 BFGS: 594 16:36:46 -309.096881 0.000037 BFGS: 595 16:36:46 -309.096881 0.000012 BFGS: 596 16:36:46 -309.096881 0.000004 BFGS: 597 16:36:46 -309.096881 0.000002 BFGS: 598 16:36:46 -309.096881 0.000000 BFGS: 599 16:36:46 -309.096881 0.000000 BFGS: 600 16:36:46 -309.096881 0.000000 BFGS: 601 16:36:46 -309.096881 0.000000 BFGS: 602 16:36:46 -309.096881 0.000000 Minimization converged after 602 steps. Maximum force component: 3.3443146531190845e-09 eV/Angstrom Maximum stress component: 3.424078863496892e-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 = [[2.00117569e-31 0.00000000e+00 6.21947126e-31] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.50220263e-31 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 9.62969589e-32 4.94244487e-02] [8.32829052e-01 0.00000000e+00 4.94244487e-02] [0.00000000e+00 1.70017751e-01 8.60452555e-01] [1.50217384e-31 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 0.00000000e+00 1.39547445e-01] [8.29982249e-01 0.00000000e+00 1.39547445e-01] [0.00000000e+00 4.00722069e-01 4.61601198e-01] [5.61607677e-32 5.99277931e-01 4.61601198e-01] [9.92779313e-02 5.00000000e-01 9.61601198e-01] [9.00722069e-01 5.00000000e-01 9.61601198e-01] [5.00000000e-01 9.00722069e-01 3.83988019e-02] [5.00000000e-01 9.92779313e-02 3.83988019e-02] [4.00722069e-01 0.00000000e+00 5.38398802e-01] [5.99277931e-01 5.55520102e-32 5.38398802e-01] [2.25343315e-31 2.69705007e-01 5.83108579e-01] [3.05780512e-31 7.30294993e-01 5.83108579e-01] [2.30294993e-01 5.00000000e-01 8.31085786e-02] [7.69705007e-01 5.00000000e-01 8.31085786e-02] [5.00000000e-01 7.69705007e-01 9.16891421e-01] [5.00000000e-01 2.30294993e-01 9.16891421e-01] [2.69705007e-01 0.00000000e+00 4.16891421e-01] [7.30294993e-01 0.00000000e+00 4.16891421e-01] [0.00000000e+00 2.83716697e-01 6.71812297e-01] [1.33756341e-31 7.16283303e-01 6.71812297e-01] [2.16283303e-01 5.00000000e-01 1.71812297e-01] [7.83716697e-01 5.00000000e-01 1.71812297e-01] [5.00000000e-01 7.83716697e-01 8.28187703e-01] [5.00000000e-01 2.16283303e-01 8.28187703e-01] [2.83716697e-01 0.00000000e+00 3.28187703e-01] [7.16283303e-01 1.96610546e-31 3.28187703e-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 4.19818507e-02] [6.91434982e-01 1.40121483e-01 4.19818507e-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 4.19818507e-02] [6.91434982e-01 8.59878517e-01 4.19818507e-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 4.41873842e-02] [7.48069273e-01 3.26418966e-01 4.41873842e-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 4.41873842e-02] [7.48069273e-01 6.73581034e-01 4.41873842e-02] [3.50109338e-01 2.97483145e-01 6.94809568e-01] [6.49890662e-01 7.02516855e-01 6.94809568e-01] [2.02516855e-01 8.50109338e-01 1.94809568e-01] [7.97483145e-01 1.49890662e-01 1.94809568e-01] [1.49890662e-01 7.97483145e-01 8.05190432e-01] [8.50109338e-01 2.02516855e-01 8.05190432e-01] [2.97483145e-01 3.50109338e-01 3.05190432e-01] [7.02516855e-01 6.49890662e-01 3.05190432e-01] [1.49890662e-01 2.02516855e-01 8.05190432e-01] [8.50109338e-01 7.97483145e-01 8.05190432e-01] [2.97483145e-01 6.49890662e-01 3.05190432e-01] [7.02516855e-01 3.50109338e-01 3.05190432e-01] [3.50109338e-01 7.02516855e-01 6.94809568e-01] [6.49890662e-01 2.97483145e-01 6.94809568e-01] [2.02516855e-01 1.49890662e-01 1.94809568e-01] [7.97483145e-01 8.50109338e-01 1.94809568e-01] [1.63173385e-01 2.68796910e-01 7.20119254e-01] [8.36826615e-01 7.31203090e-01 7.20119254e-01] [2.31203090e-01 6.63173385e-01 2.20119254e-01] [7.68796910e-01 3.36826615e-01 2.20119254e-01] [3.36826615e-01 7.68796910e-01 7.79880746e-01] [6.63173385e-01 2.31203090e-01 7.79880746e-01] [2.68796910e-01 1.63173385e-01 2.79880746e-01] [7.31203090e-01 8.36826615e-01 2.79880746e-01] [3.36826615e-01 2.31203090e-01 7.79880746e-01] [6.63173385e-01 7.68796910e-01 7.79880746e-01] [2.68796910e-01 8.36826615e-01 2.79880746e-01] [7.31203090e-01 1.63173385e-01 2.79880746e-01] [1.63173385e-01 7.31203090e-01 7.20119254e-01] [8.36826615e-01 2.68796910e-01 7.20119254e-01] [2.31203090e-01 3.36826615e-01 2.20119254e-01] [7.68796910e-01 6.63173385e-01 2.20119254e-01]] cellpar = Cell([[11.315945750624403, -4.565346182377416e-36, -6.980558373662857e-39], [1.923456275359585e-36, 11.315945750624417, -2.129127297402101e-17], [-3.53317504038244e-37, -4.944480921948204e-17, 24.853698664411045]]) forces = [[-1.33900608e-29 -5.48508895e-48 2.75710939e-30] [ 7.81086881e-30 -3.15124523e-66 -4.81835340e-69] [ 1.11583840e-29 -1.79979766e-09 -7.76502714e-10] [-2.23167680e-30 1.79979766e-09 -7.76502714e-10] [ 1.79979766e-09 1.55372811e-27 -7.76502714e-10] [-1.79979766e-09 1.54480140e-27 -7.76502714e-10] [-3.16963802e-46 -1.79979766e-09 7.76502714e-10] [ 8.92670721e-30 1.79979766e-09 7.76502714e-10] [-1.79979766e-09 -1.54703308e-27 7.76502714e-10] [ 1.79979766e-09 -1.54633568e-27 7.76502714e-10] [ 2.67801216e-29 1.25256223e-09 -2.31489662e-09] [-8.92670721e-30 -1.25256223e-09 -2.31489662e-09] [-1.25256223e-09 4.62318895e-27 -2.31489662e-09] [ 1.25256223e-09 4.60533554e-27 -2.31489662e-09] [ 1.43664194e-29 1.25256223e-09 2.31489662e-09] [ 5.57919201e-30 -1.25256223e-09 2.31489662e-09] [ 1.25256223e-09 -4.60533554e-27 2.31489662e-09] [-1.25256223e-09 -4.60087218e-27 2.31489662e-09] [ 1.78534144e-29 -7.75720710e-10 -3.56627994e-10] [ 1.78534144e-29 7.75720710e-10 -3.56627994e-10] [ 7.75720710e-10 7.09488086e-28 -3.56627994e-10] [-7.75720710e-10 7.09488086e-28 -3.56627994e-10] [-1.36924859e-46 -7.75720710e-10 3.56627994e-10] [ 1.26785289e-46 7.75720710e-10 3.56627994e-10] [-7.75720710e-10 -7.09488086e-28 3.56627994e-10] [ 7.75720710e-10 -7.22878147e-28 3.56627994e-10] [-2.67801216e-29 -6.63996801e-10 -2.01259080e-09] [ 8.92670721e-30 6.63996801e-10 -2.01259080e-09] [ 6.63996801e-10 4.00391787e-27 -2.01259080e-09] [-6.63996801e-10 3.98606445e-27 -2.01259080e-09] [-3.57068288e-29 -6.63996801e-10 2.01259080e-09] [ 8.42537483e-47 6.63996801e-10 2.01259080e-09] [-6.63996801e-10 -4.01284457e-27 2.01259080e-09] [ 6.63996801e-10 -3.99499116e-27 2.01259080e-09] [ 8.92670721e-30 1.27660911e-09 1.36249860e-09] [-4.46335360e-30 -1.27660911e-09 1.36249860e-09] [-1.27660911e-09 -2.71060193e-27 1.36249860e-09] [ 1.27660911e-09 -2.74630875e-27 1.36249860e-09] [ 8.92670721e-30 1.27660911e-09 -1.36249860e-09] [-4.46335360e-30 -1.27660911e-09 -1.36249860e-09] [ 1.27660911e-09 2.69721186e-27 -1.36249860e-09] [-1.27660911e-09 2.71952863e-27 -1.36249860e-09] [-3.06188508e-09 -7.44149979e-10 -2.74349018e-09] [ 3.06188508e-09 7.44149979e-10 -2.74349018e-09] [ 7.44149979e-10 -3.06188508e-09 -2.74349018e-09] [-7.44149979e-10 3.06188508e-09 -2.74349018e-09] [ 3.06188508e-09 -7.44149979e-10 2.74349018e-09] [-3.06188508e-09 7.44149979e-10 2.74349018e-09] [-7.44149979e-10 -3.06188508e-09 2.74349018e-09] [ 7.44149979e-10 3.06188508e-09 2.74349018e-09] [ 3.06188508e-09 7.44149979e-10 2.74349018e-09] [-3.06188508e-09 -7.44149979e-10 2.74349018e-09] [-7.44149979e-10 3.06188508e-09 2.74349018e-09] [ 7.44149979e-10 -3.06188508e-09 2.74349018e-09] [-3.06188508e-09 7.44149979e-10 -2.74349018e-09] [ 3.06188508e-09 -7.44149979e-10 -2.74349018e-09] [ 7.44149979e-10 3.06188508e-09 -2.74349018e-09] [-7.44149979e-10 -3.06188508e-09 -2.74349018e-09] [ 3.34431465e-09 -2.84933852e-09 1.24769038e-10] [-3.34431465e-09 2.84933852e-09 1.24769038e-10] [ 2.84933852e-09 3.34431465e-09 1.24769038e-10] [-2.84933852e-09 -3.34431465e-09 1.24769038e-10] [-3.34431465e-09 -2.84933852e-09 -1.24769038e-10] [ 3.34431465e-09 2.84933852e-09 -1.24769038e-10] [-2.84933852e-09 3.34431465e-09 -1.24769038e-10] [ 2.84933852e-09 -3.34431465e-09 -1.24769038e-10] [-3.34431465e-09 2.84933852e-09 -1.24769038e-10] [ 3.34431465e-09 -2.84933852e-09 -1.24769038e-10] [-2.84933852e-09 -3.34431465e-09 -1.24769038e-10] [ 2.84933852e-09 3.34431465e-09 -1.24769038e-10] [ 3.34431465e-09 2.84933852e-09 1.24769038e-10] [-3.34431465e-09 -2.84933852e-09 1.24769038e-10] [ 2.84933852e-09 -3.34431465e-09 1.24769038e-10] [-2.84933852e-09 3.34431465e-09 1.24769038e-10] [-4.80493028e-10 4.44642730e-11 3.98206767e-11] [ 4.80493028e-10 -4.44642730e-11 3.98206767e-11] [-4.44642730e-11 -4.80493028e-10 3.98206767e-11] [ 4.44642730e-11 4.80493028e-10 3.98206767e-11] [ 4.80493028e-10 4.44642730e-11 -3.98206767e-11] [-4.80493028e-10 -4.44642730e-11 -3.98206767e-11] [ 4.44642730e-11 -4.80493028e-10 -3.98206767e-11] [-4.44642730e-11 4.80493028e-10 -3.98206767e-11] [ 4.80493028e-10 -4.44642730e-11 -3.98206767e-11] [-4.80493028e-10 4.44642730e-11 -3.98206767e-11] [ 4.44642730e-11 4.80493028e-10 -3.98206767e-11] [-4.44642730e-11 -4.80493028e-10 -3.98206767e-11] [-4.80493028e-10 -4.44642730e-11 3.98206767e-11] [ 4.80493028e-10 4.44642730e-11 3.98206767e-11] [-4.44642730e-11 4.80493028e-10 3.98206767e-11] [ 4.44642730e-11 -4.80493028e-10 3.98206767e-11] [ 5.83664892e-10 2.21975056e-10 -8.85389981e-10] [-5.83664892e-10 -2.21975056e-10 -8.85389981e-10] [-2.21975056e-10 5.83664892e-10 -8.85389981e-10] [ 2.21975056e-10 -5.83664892e-10 -8.85389981e-10] [-5.83664892e-10 2.21975056e-10 8.85389981e-10] [ 5.83664892e-10 -2.21975056e-10 8.85389981e-10] [ 2.21975056e-10 5.83664892e-10 8.85389981e-10] [-2.21975056e-10 -5.83664892e-10 8.85389981e-10] [-5.83664892e-10 -2.21975056e-10 8.85389981e-10] [ 5.83664892e-10 2.21975056e-10 8.85389981e-10] [ 2.21975056e-10 -5.83664892e-10 8.85389981e-10] [-2.21975056e-10 5.83664892e-10 8.85389981e-10] [ 5.83664892e-10 -2.21975056e-10 -8.85389981e-10] [-5.83664892e-10 2.21975056e-10 -8.85389981e-10] [-2.21975056e-10 -5.83664892e-10 -8.85389981e-10] [ 2.21975056e-10 5.83664892e-10 -8.85389981e-10]] stress = [ 3.09354253e-12 3.09354253e-12 -3.42407886e-11 -6.44863592e-27 -2.80490753e-33 -5.28253592e-49] energy per atom = -2.9160083107332473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0