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 06:17:36 -171.861176 13.799681 BFGS: 1 06:17:37 -189.459122 13.029632 BFGS: 2 06:17:37 -200.590978 11.865555 BFGS: 3 06:17:38 -210.834667 10.950605 BFGS: 4 06:17:39 -220.557515 10.311161 BFGS: 5 06:17:39 -230.155902 9.756747 BFGS: 6 06:17:40 -239.555204 9.442891 BFGS: 7 06:17:40 -248.565992 9.013534 BFGS: 8 06:17:41 -257.202806 8.763697 BFGS: 9 06:17:41 -265.301504 7.862742 BFGS: 10 06:17:41 -272.879101 5.839234 BFGS: 11 06:17:42 -279.537120 3.056342 BFGS: 12 06:17:42 -284.182933 2.129520 BFGS: 13 06:17:43 -287.689761 1.809001 BFGS: 14 06:17:44 -289.054021 1.699217 BFGS: 15 06:17:44 -289.672731 1.533015 BFGS: 16 06:17:45 -290.528813 1.330143 BFGS: 17 06:17:45 -291.010501 1.411600 BFGS: 18 06:17:46 -291.352467 1.433057 BFGS: 19 06:17:46 -291.760737 1.363975 BFGS: 20 06:17:47 -292.318994 1.195077 BFGS: 21 06:17:48 -292.673200 1.104882 BFGS: 22 06:17:48 -292.939271 1.016952 BFGS: 23 06:17:49 -293.164376 1.026987 BFGS: 24 06:17:50 -293.378469 0.991340 BFGS: 25 06:17:50 -293.583192 0.918289 BFGS: 26 06:17:51 -293.769857 0.776091 BFGS: 27 06:17:51 -293.934152 0.671183 BFGS: 28 06:17:52 -294.072870 0.583047 BFGS: 29 06:17:52 -294.185760 0.467473 BFGS: 30 06:17:53 -294.268089 0.429422 BFGS: 31 06:17:53 -294.327723 0.413046 BFGS: 32 06:17:54 -294.380005 0.416155 BFGS: 33 06:17:55 -294.454176 0.472782 BFGS: 34 06:17:56 -294.539333 0.542132 BFGS: 35 06:17:56 -294.627508 0.588047 BFGS: 36 06:17:57 -294.718204 0.618178 BFGS: 37 06:17:58 -294.810477 0.636163 BFGS: 38 06:17:58 -294.904019 0.646139 BFGS: 39 06:17:59 -294.998396 0.650201 BFGS: 40 06:18:00 -295.093293 0.651738 BFGS: 41 06:18:00 -295.188404 0.651608 BFGS: 42 06:18:01 -295.283449 0.648050 BFGS: 43 06:18:01 -295.378204 0.642642 BFGS: 44 06:18:02 -295.472448 0.635055 BFGS: 45 06:18:03 -295.566022 0.626310 BFGS: 46 06:18:03 -295.658758 0.616122 BFGS: 47 06:18:04 -295.750549 0.605180 BFGS: 48 06:18:05 -295.841266 0.593230 BFGS: 49 06:18:06 -295.930836 0.580757 BFGS: 50 06:18:07 -296.019158 0.567529 BFGS: 51 06:18:07 -296.106180 0.553909 BFGS: 52 06:18:08 -296.191820 0.539684 BFGS: 53 06:18:09 -296.276036 0.529079 BFGS: 54 06:18:10 -296.358758 0.518725 BFGS: 55 06:18:10 -296.439955 0.508055 BFGS: 56 06:18:11 -296.519561 0.497022 BFGS: 57 06:18:12 -296.597556 0.485713 BFGS: 58 06:18:13 -296.673875 0.474070 BFGS: 59 06:18:14 -296.748511 0.463602 BFGS: 60 06:18:14 -296.821306 0.459516 BFGS: 61 06:18:15 -296.891686 0.458550 BFGS: 62 06:18:16 -296.958424 0.456838 BFGS: 63 06:18:16 -297.022598 0.453587 BFGS: 64 06:18:17 -297.084277 0.449483 BFGS: 65 06:18:18 -297.144269 0.445051 BFGS: 66 06:18:19 -297.201989 0.440072 BFGS: 67 06:18:19 -297.258496 0.435292 BFGS: 68 06:18:20 -297.312588 0.438733 BFGS: 69 06:18:21 -297.366066 0.447360 BFGS: 70 06:18:22 -297.416700 0.458332 BFGS: 71 06:18:23 -297.467567 0.465965 BFGS: 72 06:18:23 -297.515054 0.477747 BFGS: 73 06:18:24 -297.563429 0.484456 BFGS: 74 06:18:25 -297.608609 0.495908 BFGS: 75 06:18:25 -297.654530 0.502662 BFGS: 76 06:18:26 -297.698254 0.512731 BFGS: 77 06:18:27 -297.742348 0.519502 BFGS: 78 06:18:27 -297.785163 0.528013 BFGS: 79 06:18:28 -297.828242 0.534187 BFGS: 80 06:18:29 -297.870688 0.541076 BFGS: 81 06:18:30 -297.913510 0.546076 BFGS: 82 06:18:31 -297.956183 0.551135 BFGS: 83 06:18:31 -297.999449 0.554439 BFGS: 84 06:18:32 -298.042961 0.557319 BFGS: 85 06:18:33 -298.087265 0.558380 BFGS: 86 06:18:34 -298.131822 0.558592 BFGS: 87 06:18:35 -298.177083 0.556807 BFGS: 88 06:18:36 -298.222832 0.553789 BFGS: 89 06:18:37 -298.269467 0.548503 BFGS: 90 06:18:38 -298.316743 0.541575 BFGS: 91 06:18:39 -298.365048 0.531961 BFGS: 92 06:18:40 -298.414088 0.520209 BFGS: 93 06:18:41 -298.464323 0.505104 BFGS: 94 06:18:42 -298.515395 0.487163 BFGS: 95 06:18:43 -298.568048 0.464641 BFGS: 96 06:18:45 -298.621897 0.438027 BFGS: 97 06:18:46 -298.665373 0.712493 BFGS: 98 06:18:47 -298.731444 0.599504 BFGS: 99 06:18:48 -298.803064 0.354477 BFGS: 100 06:18:50 -298.876585 0.406967 BFGS: 101 06:18:51 -298.939208 0.565629 BFGS: 102 06:18:52 -299.013829 0.607175 BFGS: 103 06:18:53 -299.104591 0.433610 BFGS: 104 06:18:54 -299.202357 0.526506 BFGS: 105 06:18:55 -299.314556 0.751597 BFGS: 106 06:18:56 -299.393944 0.513608 BFGS: 107 06:18:57 -299.442216 0.474005 BFGS: 108 06:18:58 -299.480473 0.476913 BFGS: 109 06:18:59 -299.514694 0.465227 BFGS: 110 06:19:01 -299.547046 0.452898 BFGS: 111 06:19:02 -299.578208 0.440379 BFGS: 112 06:19:03 -299.608632 0.428357 BFGS: 113 06:19:04 -299.638595 0.417182 BFGS: 114 06:19:05 -299.668307 0.406884 BFGS: 115 06:19:06 -299.697915 0.397463 BFGS: 116 06:19:07 -299.727533 0.389331 BFGS: 117 06:19:08 -299.756763 0.452910 BFGS: 118 06:19:10 -299.788642 0.373534 BFGS: 119 06:19:11 -299.817212 0.431944 BFGS: 120 06:19:12 -299.847080 0.415886 BFGS: 121 06:19:13 -299.876908 0.420699 BFGS: 122 06:19:14 -299.907301 0.418427 BFGS: 123 06:19:15 -299.938289 0.416604 BFGS: 124 06:19:17 -299.969830 0.412542 BFGS: 125 06:19:17 -300.002016 0.408702 BFGS: 126 06:19:18 -300.034744 0.422239 BFGS: 127 06:19:20 -300.068077 0.435372 BFGS: 128 06:19:20 -300.101882 0.447893 BFGS: 129 06:19:21 -300.136222 0.459915 BFGS: 130 06:19:22 -300.170928 0.471218 BFGS: 131 06:19:23 -300.206109 0.481979 BFGS: 132 06:19:24 -300.241522 0.491909 BFGS: 133 06:19:25 -300.277409 0.501323 BFGS: 134 06:19:27 -300.313335 0.509739 BFGS: 135 06:19:27 -300.349886 0.517804 BFGS: 136 06:19:29 -300.386066 0.524531 BFGS: 137 06:19:30 -300.423357 0.531365 BFGS: 138 06:19:31 -300.459382 0.536276 BFGS: 139 06:19:32 -300.497114 0.541738 BFGS: 140 06:19:34 -300.533455 0.545267 BFGS: 141 06:19:35 -300.571170 0.548728 BFGS: 142 06:19:36 -300.608469 0.550823 BFGS: 143 06:19:37 -300.646653 0.552258 BFGS: 144 06:19:39 -300.684916 0.552508 BFGS: 145 06:19:40 -300.723894 0.551792 BFGS: 146 06:19:41 -300.763151 0.549809 BFGS: 147 06:19:43 -300.803106 0.546588 BFGS: 148 06:19:44 -300.843440 0.541836 BFGS: 149 06:19:45 -300.884528 0.535451 BFGS: 150 06:19:46 -300.926045 0.527006 BFGS: 151 06:19:47 -300.968458 0.516218 BFGS: 152 06:19:49 -301.011309 0.502254 BFGS: 153 06:19:49 -301.051907 0.485966 BFGS: 154 06:19:50 -301.086480 0.468391 BFGS: 155 06:19:52 -301.116583 0.451004 BFGS: 156 06:19:53 -301.143616 0.432240 BFGS: 157 06:19:54 -301.168454 0.414820 BFGS: 158 06:19:55 -301.191896 0.395688 BFGS: 159 06:19:56 -301.214479 0.378634 BFGS: 160 06:19:57 -301.236666 0.360254 BFGS: 161 06:19:58 -301.258843 0.343657 BFGS: 162 06:19:59 -301.281257 0.326620 BFGS: 163 06:20:01 -301.304117 0.310885 BFGS: 164 06:20:02 -301.327541 0.295246 BFGS: 165 06:20:03 -301.351611 0.287648 BFGS: 166 06:20:05 -301.376406 0.286624 BFGS: 167 06:20:06 -301.401928 0.285836 BFGS: 168 06:20:07 -301.428255 0.283118 BFGS: 169 06:20:09 -301.455349 0.279902 BFGS: 170 06:20:10 -301.483319 0.275314 BFGS: 171 06:20:11 -301.512123 0.272350 BFGS: 172 06:20:12 -301.541937 0.271745 BFGS: 173 06:20:13 -301.572764 0.272902 BFGS: 174 06:20:14 -301.604907 0.270587 BFGS: 175 06:20:15 -301.638486 0.270451 BFGS: 176 06:20:16 -301.674021 0.267830 BFGS: 177 06:20:17 -301.711849 0.265971 BFGS: 178 06:20:18 -301.752865 0.269996 BFGS: 179 06:20:19 -301.793582 0.288013 BFGS: 180 06:20:20 -301.829277 0.312010 BFGS: 181 06:20:21 -301.862019 0.329249 BFGS: 182 06:20:22 -301.893091 0.341126 BFGS: 183 06:20:23 -301.923107 0.349106 BFGS: 184 06:20:24 -301.952499 0.353998 BFGS: 185 06:20:24 -301.981469 0.356643 BFGS: 186 06:20:25 -302.010185 0.357482 BFGS: 187 06:20:26 -302.038722 0.359414 BFGS: 188 06:20:27 -302.067156 0.362865 BFGS: 189 06:20:27 -302.095515 0.365530 BFGS: 190 06:20:28 -302.123836 0.367548 BFGS: 191 06:20:29 -302.152128 0.368972 BFGS: 192 06:20:30 -302.180408 0.369896 BFGS: 193 06:20:31 -302.208675 0.370357 BFGS: 194 06:20:31 -302.236936 0.370421 BFGS: 195 06:20:32 -302.265185 0.370111 BFGS: 196 06:20:33 -302.293421 0.369477 BFGS: 197 06:20:33 -302.321636 0.368533 BFGS: 198 06:20:34 -302.349825 0.367317 BFGS: 199 06:20:35 -302.377975 0.365839 BFGS: 200 06:20:36 -302.406080 0.364128 BFGS: 201 06:20:37 -302.434124 0.362192 BFGS: 202 06:20:37 -302.462100 0.361919 BFGS: 203 06:20:38 -302.489991 0.362704 BFGS: 204 06:20:39 -302.517787 0.363017 BFGS: 205 06:20:39 -302.545471 0.362873 BFGS: 206 06:20:40 -302.573032 0.362304 BFGS: 207 06:20:41 -302.600454 0.361321 BFGS: 208 06:20:42 -302.627723 0.359956 BFGS: 209 06:20:42 -302.654824 0.358216 BFGS: 210 06:20:43 -302.681744 0.356131 BFGS: 211 06:20:44 -302.708466 0.353707 BFGS: 212 06:20:44 -302.734979 0.350974 BFGS: 213 06:20:45 -302.761264 0.347933 BFGS: 214 06:20:46 -302.787314 0.344616 BFGS: 215 06:20:46 -302.813107 0.341018 BFGS: 216 06:20:47 -302.838638 0.337177 BFGS: 217 06:20:48 -302.863886 0.333077 BFGS: 218 06:20:48 -302.888847 0.328766 BFGS: 219 06:20:49 -302.913498 0.324212 BFGS: 220 06:20:50 -302.937840 0.319482 BFGS: 221 06:20:50 -302.961846 0.314518 BFGS: 222 06:20:51 -302.985524 0.309418 BFGS: 223 06:20:52 -303.008838 0.304077 BFGS: 224 06:20:52 -303.031812 0.298658 BFGS: 225 06:20:53 -303.054391 0.292964 BFGS: 226 06:20:54 -303.076626 0.287285 BFGS: 227 06:20:54 -303.098424 0.281242 BFGS: 228 06:20:55 -303.119895 0.275386 BFGS: 229 06:20:56 -303.140865 0.268953 BFGS: 230 06:20:57 -303.161560 0.263065 BFGS: 231 06:20:58 -303.181638 0.256108 BFGS: 232 06:20:58 -303.201574 0.250465 BFGS: 233 06:20:59 -303.220676 0.242709 BFGS: 234 06:21:00 -303.239876 0.237667 BFGS: 235 06:21:00 -303.257968 0.229322 BFGS: 236 06:21:01 -303.276308 0.227871 BFGS: 237 06:21:01 -303.293562 0.220580 BFGS: 238 06:21:02 -303.310849 0.218078 BFGS: 239 06:21:03 -303.327330 0.211890 BFGS: 240 06:21:03 -303.343586 0.208445 BFGS: 241 06:21:04 -303.359227 0.202974 BFGS: 242 06:21:05 -303.374504 0.199054 BFGS: 243 06:21:06 -303.389256 0.194001 BFGS: 244 06:21:07 -303.403579 0.189815 BFGS: 245 06:21:07 -303.417423 0.185111 BFGS: 246 06:21:08 -303.430802 0.180666 BFGS: 247 06:21:09 -303.443739 0.176434 BFGS: 248 06:21:10 -303.456179 0.171549 BFGS: 249 06:21:10 -303.468219 0.168103 BFGS: 250 06:21:11 -303.479734 0.162513 BFGS: 251 06:21:12 -303.490885 0.159975 BFGS: 252 06:21:13 -303.501516 0.153998 BFGS: 253 06:21:13 -303.511788 0.151704 BFGS: 254 06:21:14 -303.521589 0.146034 BFGS: 255 06:21:15 -303.531021 0.143734 BFGS: 256 06:21:16 -303.540043 0.138274 BFGS: 257 06:21:16 -303.548696 0.136492 BFGS: 258 06:21:17 -303.557000 0.130584 BFGS: 259 06:21:18 -303.564944 0.130359 BFGS: 260 06:21:18 -303.572614 0.122679 BFGS: 261 06:21:19 -303.579930 0.126073 BFGS: 262 06:21:20 -303.587081 0.114048 BFGS: 263 06:21:21 -303.593855 0.123954 BFGS: 264 06:21:21 -303.600603 0.107111 BFGS: 265 06:21:22 -303.606991 0.118974 BFGS: 266 06:21:23 -303.613419 0.107243 BFGS: 267 06:21:23 -303.619645 0.112941 BFGS: 268 06:21:24 -303.625925 0.108286 BFGS: 269 06:21:25 -303.632171 0.110569 BFGS: 270 06:21:26 -303.638520 0.109440 BFGS: 271 06:21:27 -303.644960 0.111060 BFGS: 272 06:21:28 -303.651578 0.115643 BFGS: 273 06:21:29 -303.658373 0.123827 BFGS: 274 06:21:30 -303.665110 0.134313 BFGS: 275 06:21:31 -303.671967 0.146360 BFGS: 276 06:21:32 -303.678902 0.160919 BFGS: 277 06:21:32 -303.686113 0.176152 BFGS: 278 06:21:33 -303.693330 0.196402 BFGS: 279 06:21:34 -303.700212 0.222902 BFGS: 280 06:21:35 -303.708394 0.242309 BFGS: 281 06:21:36 -303.716129 0.273953 BFGS: 282 06:21:36 -303.724266 0.304733 BFGS: 283 06:21:37 -303.734182 0.328499 BFGS: 284 06:21:38 -303.745270 0.349672 BFGS: 285 06:21:38 -303.755577 0.383748 BFGS: 286 06:21:39 -303.766796 0.420939 BFGS: 287 06:21:39 -303.778445 0.458104 BFGS: 288 06:21:40 -303.785523 0.493398 BFGS: 289 06:21:41 -303.802331 0.541291 BFGS: 290 06:21:41 -303.819242 0.593717 BFGS: 291 06:21:42 -303.836680 0.648455 BFGS: 292 06:21:43 -303.854978 0.705589 BFGS: 293 06:21:44 -303.874452 0.764199 BFGS: 294 06:21:45 -303.895399 0.825533 BFGS: 295 06:21:46 -303.918105 0.887321 BFGS: 296 06:21:46 -303.942816 0.953052 BFGS: 297 06:21:47 -303.969758 1.016081 BFGS: 298 06:21:47 -303.999014 1.087847 BFGS: 299 06:21:48 -304.030322 1.135026 BFGS: 300 06:21:49 -304.061914 1.190125 BFGS: 301 06:21:49 -304.092021 1.247232 BFGS: 302 06:21:50 -304.127334 1.301839 BFGS: 303 06:21:50 -304.162722 1.341294 BFGS: 304 06:21:51 -304.199050 1.376103 BFGS: 305 06:21:52 -304.230268 1.403945 BFGS: 306 06:21:52 -304.275969 1.386043 BFGS: 307 06:21:53 -304.336655 1.396331 BFGS: 308 06:21:54 -304.397403 1.391062 BFGS: 309 06:21:54 -304.465425 1.363715 BFGS: 310 06:21:55 -304.532100 1.307539 BFGS: 311 06:21:56 -304.604107 1.224370 BFGS: 312 06:21:57 -304.672738 1.185991 BFGS: 313 06:21:57 -304.751138 1.289780 BFGS: 314 06:21:58 -304.829778 1.351772 BFGS: 315 06:21:59 -304.920912 1.387284 BFGS: 316 06:21:59 -305.015438 1.388835 BFGS: 317 06:22:00 -305.122957 1.365951 BFGS: 318 06:22:01 -305.226871 1.313420 BFGS: 319 06:22:01 -305.331277 1.256229 BFGS: 320 06:22:02 -305.436772 1.201719 BFGS: 321 06:22:02 -305.541361 1.150075 BFGS: 322 06:22:03 -305.648464 1.096431 BFGS: 323 06:22:04 -305.759440 1.032689 BFGS: 324 06:22:05 -305.871267 0.969911 BFGS: 325 06:22:06 -305.987397 0.903659 BFGS: 326 06:22:06 -306.102663 0.842601 BFGS: 327 06:22:07 -306.223828 0.778352 BFGS: 328 06:22:08 -306.344943 0.720785 BFGS: 329 06:22:08 -306.473781 0.659894 BFGS: 330 06:22:09 -306.418473 1.114916 BFGS: 331 06:22:10 -306.569590 0.795707 BFGS: 332 06:22:10 -306.678873 0.902272 BFGS: 333 06:22:11 -306.726984 0.998778 BFGS: 334 06:22:12 -306.792226 0.855164 BFGS: 335 06:22:12 -306.843406 0.729898 BFGS: 336 06:22:13 -306.890655 0.956767 BFGS: 337 06:22:13 -306.955611 0.948768 BFGS: 338 06:22:14 -307.006819 0.793288 BFGS: 339 06:22:15 -307.055235 0.590991 BFGS: 340 06:22:15 -307.092683 0.384687 BFGS: 341 06:22:16 -307.121516 0.370264 BFGS: 342 06:22:16 -307.152876 0.410468 BFGS: 343 06:22:17 -307.118576 2.161479 BFGS: 344 06:22:18 -307.201431 0.644314 BFGS: 345 06:22:18 -307.223057 0.555611 BFGS: 346 06:22:19 -307.243130 0.699157 BFGS: 347 06:22:20 -307.255327 0.728410 BFGS: 348 06:22:20 -307.263184 0.672096 BFGS: 349 06:22:21 -307.270246 0.611972 BFGS: 350 06:22:22 -307.274147 0.528551 BFGS: 351 06:22:22 -307.277377 0.519084 BFGS: 352 06:22:23 -307.280681 0.494922 BFGS: 353 06:22:24 -307.285578 0.472564 BFGS: 354 06:22:24 -307.291117 0.507010 BFGS: 355 06:22:25 -307.297029 0.509383 BFGS: 356 06:22:26 -307.303858 0.509690 BFGS: 357 06:22:27 -307.310689 0.538200 BFGS: 358 06:22:27 -307.316663 0.534061 BFGS: 359 06:22:28 -307.323819 0.664368 BFGS: 360 06:22:29 -307.332204 0.653197 BFGS: 361 06:22:30 -307.342566 0.622334 BFGS: 362 06:22:30 -307.354635 0.585269 BFGS: 363 06:22:31 -307.367906 0.544760 BFGS: 364 06:22:31 -307.382169 0.506181 BFGS: 365 06:22:32 -307.396959 0.507759 BFGS: 366 06:22:33 -307.411979 0.536785 BFGS: 367 06:22:34 -307.423333 0.557167 BFGS: 368 06:22:35 -307.434889 0.564931 BFGS: 369 06:22:36 -307.446527 0.567426 BFGS: 370 06:22:37 -307.458381 0.564290 BFGS: 371 06:22:37 -307.470020 0.558644 BFGS: 372 06:22:38 -307.481509 0.549806 BFGS: 373 06:22:39 -307.492417 0.540735 BFGS: 374 06:22:40 -307.503041 0.529248 BFGS: 375 06:22:40 -307.512768 0.520310 BFGS: 376 06:22:41 -307.522549 0.506379 BFGS: 377 06:22:42 -307.530685 0.502744 BFGS: 378 06:22:42 -307.540590 0.477540 BFGS: 379 06:22:43 -307.546746 0.485509 BFGS: 380 06:22:44 -307.555127 0.467654 BFGS: 381 06:22:45 -307.561616 0.466996 BFGS: 382 06:22:46 -307.568844 0.459185 BFGS: 383 06:22:47 -307.575656 0.455239 BFGS: 384 06:22:48 -307.583219 0.449605 BFGS: 385 06:22:48 -307.591028 0.444470 BFGS: 386 06:22:49 -307.601036 0.440372 BFGS: 387 06:22:50 -307.612288 0.429741 BFGS: 388 06:22:51 -307.623876 0.525952 BFGS: 389 06:22:51 -307.633416 0.413535 BFGS: 390 06:22:52 -307.643461 0.403034 BFGS: 391 06:22:53 -307.655515 0.405144 BFGS: 392 06:22:54 -307.665234 0.388656 BFGS: 393 06:22:54 -307.675555 0.395534 BFGS: 394 06:22:55 -307.682776 0.387991 BFGS: 395 06:22:56 -307.687641 0.617495 BFGS: 396 06:22:56 -307.690225 0.481919 BFGS: 397 06:22:56 -307.693407 0.389212 BFGS: 398 06:22:57 -307.698651 0.400204 BFGS: 399 06:22:58 -307.699817 0.956988 BFGS: 400 06:22:59 -307.707697 0.540962 BFGS: 401 06:23:00 -307.710840 0.533037 BFGS: 402 06:23:01 -307.715856 0.516585 BFGS: 403 06:23:01 -307.719950 0.511000 BFGS: 404 06:23:02 -307.723153 0.475066 BFGS: 405 06:23:03 -307.725501 0.461389 BFGS: 406 06:23:04 -307.726895 0.444043 BFGS: 407 06:23:04 -307.728215 0.433096 BFGS: 408 06:23:05 -307.729638 0.433543 BFGS: 409 06:23:06 -307.731791 0.426253 BFGS: 410 06:23:07 -307.733378 0.431134 BFGS: 411 06:23:07 -307.734039 0.428918 BFGS: 412 06:23:08 -307.734251 0.432389 BFGS: 413 06:23:09 -307.734377 0.434551 BFGS: 414 06:23:09 -307.734512 0.438720 BFGS: 415 06:23:10 -307.734719 0.444074 BFGS: 416 06:23:11 -307.735067 0.450522 BFGS: 417 06:23:12 -307.735531 0.456015 BFGS: 418 06:23:13 -307.735977 0.456195 BFGS: 419 06:23:13 -307.736295 0.453902 BFGS: 420 06:23:14 -307.736500 0.452246 BFGS: 421 06:23:15 -307.736666 0.455941 BFGS: 422 06:23:16 -307.736836 0.463914 BFGS: 423 06:23:17 -307.737017 0.476152 BFGS: 424 06:23:18 -307.737243 0.489241 BFGS: 425 06:23:19 -307.737591 0.503946 BFGS: 426 06:23:19 -307.738179 0.516808 BFGS: 427 06:23:20 -307.739026 0.522505 BFGS: 428 06:23:21 -307.739761 0.511361 BFGS: 429 06:23:22 -307.740083 0.497208 BFGS: 430 06:23:22 -307.740201 0.489933 BFGS: 431 06:23:23 -307.740236 0.489993 BFGS: 432 06:23:24 -307.740260 0.492038 BFGS: 433 06:23:25 -307.740270 0.494077 BFGS: 434 06:23:26 -307.740276 0.497075 BFGS: 435 06:23:27 -307.740277 0.497533 BFGS: 436 06:23:28 -307.740284 0.499727 BFGS: 437 06:23:29 -307.740296 0.501986 BFGS: 438 06:23:30 -307.740324 0.505487 BFGS: 439 06:23:31 -307.740399 0.510912 BFGS: 440 06:23:32 -307.740592 0.519822 BFGS: 441 06:23:33 -307.741099 0.533770 BFGS: 442 06:23:34 -307.736253 1.007609 BFGS: 443 06:23:35 -307.741962 0.817894 BFGS: 444 06:23:36 -307.747039 0.547056 BFGS: 445 06:23:37 -307.752760 0.555591 BFGS: 446 06:23:38 -307.768079 0.557239 BFGS: 447 06:23:38 -307.785208 0.549696 BFGS: 448 06:23:39 -307.803684 0.535450 BFGS: 449 06:23:40 -307.823112 0.518531 BFGS: 450 06:23:41 -307.843023 0.506980 BFGS: 451 06:23:42 -307.862924 0.491566 BFGS: 452 06:23:43 -307.882387 0.473416 BFGS: 453 06:23:44 -307.901112 0.453335 BFGS: 454 06:23:45 -307.918918 0.431889 BFGS: 455 06:23:46 -307.935715 0.409476 BFGS: 456 06:23:47 -307.951477 0.386380 BFGS: 457 06:23:47 -307.966243 0.362844 BFGS: 458 06:23:48 -307.980131 0.339103 BFGS: 459 06:23:49 -307.993368 0.315454 BFGS: 460 06:23:50 -308.006341 0.292244 BFGS: 461 06:23:51 -308.019661 0.270117 BFGS: 462 06:23:52 -308.034223 0.249147 BFGS: 463 06:23:53 -308.051119 0.233799 BFGS: 464 06:23:54 -308.071665 0.209477 BFGS: 465 06:23:54 -308.089880 0.235259 BFGS: 466 06:23:55 -308.116400 0.239283 BFGS: 467 06:23:56 -308.145045 0.250107 BFGS: 468 06:23:57 -308.203169 0.223950 BFGS: 469 06:23:58 -308.230125 0.207039 BFGS: 470 06:23:59 -308.311763 0.264721 BFGS: 471 06:24:00 -308.359070 0.290316 BFGS: 472 06:24:01 -308.407321 0.324621 BFGS: 473 06:24:01 -308.459363 0.375754 BFGS: 474 06:24:02 -308.494391 0.398563 BFGS: 475 06:24:03 -308.519564 0.371547 BFGS: 476 06:24:04 -308.539992 0.382103 BFGS: 477 06:24:05 -308.556251 0.392949 BFGS: 478 06:24:06 -308.574649 0.395531 BFGS: 479 06:24:06 -308.591875 0.395137 BFGS: 480 06:24:07 -308.608432 0.388616 BFGS: 481 06:24:08 -308.624464 0.378517 BFGS: 482 06:24:08 -308.639986 0.363553 BFGS: 483 06:24:09 -308.655121 0.344109 BFGS: 484 06:24:10 -308.670023 0.319371 BFGS: 485 06:24:11 -308.684896 0.289012 BFGS: 486 06:24:12 -308.693246 0.252416 BFGS: 487 06:24:13 -308.705364 0.453348 BFGS: 488 06:24:14 -308.719533 0.260907 BFGS: 489 06:24:14 -308.726873 0.595317 BFGS: 490 06:24:15 -308.737340 0.348681 BFGS: 491 06:24:16 -308.751041 0.272007 BFGS: 492 06:24:16 -308.763141 0.246019 BFGS: 493 06:24:17 -308.779972 0.315170 BFGS: 494 06:24:18 -308.806992 0.372642 BFGS: 495 06:24:18 -308.830251 0.396815 BFGS: 496 06:24:19 -308.854536 0.384278 BFGS: 497 06:24:20 -308.874233 0.389486 BFGS: 498 06:24:21 -308.892857 0.368660 BFGS: 499 06:24:21 -308.909093 0.358676 BFGS: 500 06:24:22 -308.923358 0.333197 BFGS: 501 06:24:23 -308.935296 0.320989 BFGS: 502 06:24:23 -308.946168 0.295010 BFGS: 503 06:24:24 -308.953779 0.257949 BFGS: 504 06:24:25 -308.961106 0.259387 BFGS: 505 06:24:25 -308.967324 0.174220 BFGS: 506 06:24:26 -308.973155 0.171114 BFGS: 507 06:24:26 -308.969428 0.551630 BFGS: 508 06:24:27 -308.980439 0.175578 BFGS: 509 06:24:28 -308.983494 0.139211 BFGS: 510 06:24:29 -308.986968 0.103554 BFGS: 511 06:24:29 -308.987667 0.172001 BFGS: 512 06:24:30 -308.989144 0.082879 BFGS: 513 06:24:31 -308.990041 0.059191 BFGS: 514 06:24:32 -308.990602 0.055268 BFGS: 515 06:24:32 -308.990827 0.054311 BFGS: 516 06:24:33 -308.990967 0.053171 BFGS: 517 06:24:34 -308.991154 0.050890 BFGS: 518 06:24:35 -308.991287 0.049310 BFGS: 519 06:24:36 -308.991472 0.048110 BFGS: 520 06:24:37 -308.991623 0.048488 BFGS: 521 06:24:38 -308.991710 0.050655 BFGS: 522 06:24:39 -308.991754 0.052885 BFGS: 523 06:24:39 -308.991781 0.055013 BFGS: 524 06:24:40 -308.991797 0.056613 BFGS: 525 06:24:41 -308.991808 0.057838 BFGS: 526 06:24:42 -308.991814 0.058389 BFGS: 527 06:24:43 -308.991817 0.058588 BFGS: 528 06:24:43 -308.991819 0.058576 BFGS: 529 06:24:44 -308.991819 0.058539 BFGS: 530 06:24:45 -308.991820 0.058513 BFGS: 531 06:24:46 -308.991820 0.058508 BFGS: 532 06:24:46 -308.991820 0.058519 BFGS: 533 06:24:47 -308.991820 0.058553 BFGS: 534 06:24:48 -308.991820 0.058559 BFGS: 535 06:24:49 -308.991820 0.058585 BFGS: 536 06:24:49 -308.991820 0.058599 BFGS: 537 06:24:50 -308.991820 0.058639 BFGS: 538 06:24:51 -308.991820 0.058691 BFGS: 539 06:24:52 -308.991821 0.058785 BFGS: 540 06:24:52 -308.991822 0.058931 BFGS: 541 06:24:53 -308.991826 0.059172 BFGS: 542 06:24:54 -308.991835 0.059561 BFGS: 543 06:24:54 -308.991859 0.060199 BFGS: 544 06:24:55 -308.991922 0.061243 BFGS: 545 06:24:56 -308.992087 0.062965 BFGS: 546 06:24:57 -308.992518 0.065811 BFGS: 547 06:24:57 -308.993644 0.070491 BFGS: 548 06:24:58 -308.996594 0.080358 BFGS: 549 06:24:59 -309.004294 0.100448 BFGS: 550 06:25:00 -309.019435 0.131437 BFGS: 551 06:25:00 -309.041471 0.146102 BFGS: 552 06:25:01 -309.056993 0.131364 BFGS: 553 06:25:02 -309.071578 0.092895 BFGS: 554 06:25:02 -309.081926 0.058057 BFGS: 555 06:25:03 -309.084452 0.039921 BFGS: 556 06:25:04 -309.084920 0.035979 BFGS: 557 06:25:05 -309.085757 0.042517 BFGS: 558 06:25:05 -309.087259 0.040145 BFGS: 559 06:25:06 -309.090881 0.087637 BFGS: 560 06:25:07 -308.988914 0.857694 BFGS: 561 06:25:07 -309.092652 0.053357 BFGS: 562 06:25:08 -309.093498 0.046963 BFGS: 563 06:25:09 -309.093113 0.084827 BFGS: 564 06:25:10 -309.094315 0.031533 BFGS: 565 06:25:10 -309.094368 0.029835 BFGS: 566 06:25:11 -309.094334 0.061201 BFGS: 567 06:25:12 -309.094444 0.025578 BFGS: 568 06:25:12 -309.094461 0.011584 BFGS: 569 06:25:13 -309.094467 0.011655 BFGS: 570 06:25:14 -309.094469 0.011387 BFGS: 571 06:25:14 -309.094469 0.011211 BFGS: 572 06:25:15 -309.094469 0.011119 BFGS: 573 06:25:16 -309.094470 0.011090 BFGS: 574 06:25:17 -309.094470 0.011107 BFGS: 575 06:25:18 -309.094470 0.011119 BFGS: 576 06:25:18 -309.094470 0.011169 BFGS: 577 06:25:19 -309.094470 0.011176 BFGS: 578 06:25:20 -309.094470 0.011214 BFGS: 579 06:25:21 -309.094470 0.011254 BFGS: 580 06:25:22 -309.094470 0.011328 BFGS: 581 06:25:22 -309.094470 0.011438 BFGS: 582 06:25:23 -309.094471 0.011619 BFGS: 583 06:25:24 -309.094472 0.011905 BFGS: 584 06:25:25 -309.094476 0.012360 BFGS: 585 06:25:26 -309.094486 0.013071 BFGS: 586 06:25:27 -309.094513 0.014151 BFGS: 587 06:25:28 -309.094581 0.020633 BFGS: 588 06:25:28 -309.094749 0.031035 BFGS: 589 06:25:29 -309.095122 0.042853 BFGS: 590 06:25:30 -309.095719 0.047746 BFGS: 591 06:25:31 -309.096238 0.041454 BFGS: 592 06:25:31 -309.096669 0.026979 BFGS: 593 06:25:32 -309.096858 0.009784 BFGS: 594 06:25:33 -309.096877 0.005273 BFGS: 595 06:25:33 -309.096881 0.001367 BFGS: 596 06:25:34 -309.096881 0.000392 BFGS: 597 06:25:35 -309.096881 0.000036 BFGS: 598 06:25:35 -309.096881 0.000015 BFGS: 599 06:25:36 -309.096881 0.000005 BFGS: 600 06:25:37 -309.096881 0.000001 BFGS: 601 06:25:37 -309.096881 0.000000 BFGS: 602 06:25:38 -309.096881 0.000000 BFGS: 603 06:25:38 -309.096881 0.000000 Minimization converged after 603 steps. Maximum force component: 6.377928650491697e-09 eV/Angstrom Maximum stress component: 1.9394589924225875e-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 0.00000000e+00 7.97807927e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.67170948e-01 9.50575551e-01] [7.12037862e-33 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 4.94244487e-02] [8.32829052e-01 0.00000000e+00 4.94244487e-02] [0.00000000e+00 1.70017751e-01 8.60452555e-01] [0.00000000e+00 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 3.44817318e-32 1.39547445e-01] [8.29982249e-01 8.50980549e-35 1.39547445e-01] [0.00000000e+00 4.00722069e-01 4.61601198e-01] [0.00000000e+00 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 3.22691824e-32 5.38398802e-01] [5.99277931e-01 5.36458138e-32 5.38398802e-01] [1.54931692e-32 2.69705007e-01 5.83108579e-01] [0.00000000e+00 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] [2.73063089e-32 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 2.81844758e-32 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([[11.315945750836852, 2.055995160050676e-36, -1.2812254764802207e-37], [7.533296147058531e-38, 11.315945750836839, -4.526748533117587e-18], [2.7817043687487004e-53, -8.116787858165288e-18, 24.853698662451905]]) forces = [[ 2.19437783e-83 -6.40301662e-48 1.96061112e-29] [ 2.23167680e-30 4.05473551e-67 -2.52677172e-68] [ 4.24593988e-47 6.37792865e-09 -4.90519462e-09] [-4.24593988e-47 -6.37792865e-09 -4.90519462e-09] [-6.37792865e-09 1.59748832e-27 -4.90519462e-09] [ 6.37792865e-09 1.59748832e-27 -4.90519462e-09] [ 4.24593988e-47 6.37792865e-09 4.90519462e-09] [-1.11583840e-30 -6.37792865e-09 4.90519462e-09] [ 6.37792865e-09 -1.60641503e-27 4.90519462e-09] [-6.37792865e-09 -1.60641503e-27 4.90519462e-09] [ 4.46335360e-30 -1.08050260e-10 6.25109228e-09] [-8.92670721e-30 1.08050260e-10 6.25109228e-09] [ 1.08050260e-10 -2.05042526e-27 6.25109228e-09] [-1.08050260e-10 -2.07720539e-27 6.25109228e-09] [ 3.57068288e-29 -1.08050260e-10 -6.25109228e-09] [ 7.19316463e-49 1.08050260e-10 -6.25109228e-09] [-1.08050260e-10 2.06827868e-27 -6.25109228e-09] [ 1.08050260e-10 2.05935197e-27 -6.25109228e-09] [ 2.23167680e-30 3.03559006e-09 -3.22764065e-10] [ 2.23167680e-30 -3.03559006e-09 -3.22764065e-10] [-3.03559006e-09 1.05409158e-28 -3.22764065e-10] [ 3.03559006e-09 6.97023288e-29 -3.22764065e-10] [-1.78534144e-29 3.03559006e-09 3.22764065e-10] [-1.78534144e-29 -3.03559006e-09 3.22764065e-10] [ 3.03559006e-09 -1.23262572e-28 3.22764065e-10] [-3.03559006e-09 -1.05409158e-28 3.22764065e-10] [-2.67801216e-29 -3.84097781e-10 -5.38523724e-10] [ 2.55703093e-48 3.84097781e-10 -5.38523724e-10] [ 3.84097781e-10 1.75872528e-28 -5.38523724e-10] [-3.84097781e-10 1.75872528e-28 -5.38523724e-10] [ 1.78534144e-29 -3.84097781e-10 5.38523724e-10] [ 3.57068288e-29 3.84097781e-10 5.38523724e-10] [-3.84097781e-10 -1.93725943e-28 5.38523724e-10] [ 3.84097781e-10 -1.58019114e-28 5.38523724e-10] [-2.67801216e-29 4.63524486e-10 -5.08396030e-09] [-2.67801216e-29 -4.63524486e-10 -5.08396030e-09] [-4.63524486e-10 1.65810177e-27 -5.08396030e-09] [ 4.63524486e-10 1.67372351e-27 -5.08396030e-09] [ 3.08579353e-48 4.63524486e-10 5.08396030e-09] [ 1.78534144e-29 -4.63524486e-10 5.08396030e-09] [ 4.63524486e-10 -1.66479680e-27 5.08396030e-09] [-4.63524486e-10 -1.66033345e-27 5.08396030e-09] [ 7.26398209e-10 4.90637452e-09 9.26945202e-10] [-7.26398209e-10 -4.90637452e-09 9.26945202e-10] [-4.90637452e-09 7.26398209e-10 9.26945202e-10] [ 4.90637452e-09 -7.26398209e-10 9.26945202e-10] [-7.26398209e-10 4.90637452e-09 -9.26945202e-10] [ 7.26398209e-10 -4.90637452e-09 -9.26945202e-10] [ 4.90637452e-09 7.26398209e-10 -9.26945202e-10] [-4.90637452e-09 -7.26398209e-10 -9.26945202e-10] [-7.26398209e-10 -4.90637452e-09 -9.26945202e-10] [ 7.26398209e-10 4.90637452e-09 -9.26945202e-10] [ 4.90637452e-09 -7.26398209e-10 -9.26945202e-10] [-4.90637452e-09 7.26398209e-10 -9.26945202e-10] [ 7.26398209e-10 -4.90637452e-09 9.26945202e-10] [-7.26398209e-10 4.90637452e-09 9.26945202e-10] [-4.90637452e-09 -7.26398209e-10 9.26945202e-10] [ 4.90637452e-09 7.26398209e-10 9.26945202e-10] [-4.80429427e-09 1.57770447e-09 2.93854059e-10] [ 4.80429427e-09 -1.57770447e-09 2.93854059e-10] [-1.57770447e-09 -4.80429427e-09 2.93854059e-10] [ 1.57770447e-09 4.80429427e-09 2.93854059e-10] [ 4.80429427e-09 1.57770447e-09 -2.93854059e-10] [-4.80429427e-09 -1.57770447e-09 -2.93854059e-10] [ 1.57770447e-09 -4.80429427e-09 -2.93854059e-10] [-1.57770447e-09 4.80429427e-09 -2.93854059e-10] [ 4.80429427e-09 -1.57770447e-09 -2.93854059e-10] [-4.80429427e-09 1.57770447e-09 -2.93854059e-10] [ 1.57770447e-09 4.80429427e-09 -2.93854059e-10] [-1.57770447e-09 -4.80429427e-09 -2.93854059e-10] [-4.80429427e-09 -1.57770447e-09 2.93854059e-10] [ 4.80429427e-09 1.57770447e-09 2.93854059e-10] [-1.57770447e-09 4.80429427e-09 2.93854059e-10] [ 1.57770447e-09 -4.80429427e-09 2.93854059e-10] [-3.29465729e-09 -1.41416959e-10 8.18650545e-10] [ 3.29465729e-09 1.41416959e-10 8.18650545e-10] [ 1.41416959e-10 -3.29465729e-09 8.18650545e-10] [-1.41416959e-10 3.29465729e-09 8.18650545e-10] [ 3.29465729e-09 -1.41416959e-10 -8.18650545e-10] [-3.29465729e-09 1.41416959e-10 -8.18650545e-10] [-1.41416959e-10 -3.29465729e-09 -8.18650545e-10] [ 1.41416959e-10 3.29465729e-09 -8.18650545e-10] [ 3.29465729e-09 1.41416959e-10 -8.18650545e-10] [-3.29465729e-09 -1.41416959e-10 -8.18650545e-10] [-1.41416959e-10 3.29465729e-09 -8.18650545e-10] [ 1.41416959e-10 -3.29465729e-09 -8.18650545e-10] [-3.29465729e-09 1.41416959e-10 8.18650545e-10] [ 3.29465729e-09 -1.41416959e-10 8.18650545e-10] [ 1.41416959e-10 3.29465729e-09 8.18650545e-10] [-1.41416959e-10 -3.29465729e-09 8.18650545e-10] [ 3.58138976e-09 1.30813876e-09 -2.67423988e-09] [-3.58138976e-09 -1.30813876e-09 -2.67423988e-09] [-1.30813876e-09 3.58138976e-09 -2.67423988e-09] [ 1.30813876e-09 -3.58138976e-09 -2.67423988e-09] [-3.58138976e-09 1.30813876e-09 2.67423988e-09] [ 3.58138976e-09 -1.30813876e-09 2.67423988e-09] [ 1.30813876e-09 3.58138976e-09 2.67423988e-09] [-1.30813876e-09 -3.58138976e-09 2.67423988e-09] [-3.58138976e-09 -1.30813876e-09 2.67423988e-09] [ 3.58138976e-09 1.30813876e-09 2.67423988e-09] [ 1.30813876e-09 -3.58138976e-09 2.67423988e-09] [-1.30813876e-09 3.58138976e-09 2.67423988e-09] [ 3.58138976e-09 -1.30813876e-09 -2.67423988e-09] [-3.58138976e-09 1.30813876e-09 -2.67423988e-09] [-1.30813876e-09 -3.58138976e-09 -2.67423988e-09] [ 1.30813876e-09 3.58138976e-09 -2.67423988e-09]] stress = [-9.81644067e-12 -9.81644067e-12 -1.93945899e-11 -3.25082446e-28 1.12196301e-32 1.55703646e-49] energy per atom = -2.9160083107332477 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0