element(s): ['Si'] AFLOW prototype label: A_tI8_139_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6881', '0.57703982', '0.8213634'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.8213634 0.8213634 0. ]] spacegroup = 139 cell = [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]] ========================================= Step Time Energy fmax BFGS: 0 16:34:01 -20.298744 4.331199 BFGS: 1 16:34:01 -35.836034 1.404915 BFGS: 2 16:34:01 -35.963890 1.006921 BFGS: 3 16:34:01 -20.583036 4.170569 BFGS: 4 16:34:01 -21.411933 3.429364 BFGS: 5 16:34:01 -35.370421 2.134334 BFGS: 6 16:34:01 -35.685591 1.656327 BFGS: 7 16:34:01 -20.938204 4.017156 BFGS: 8 16:34:01 -35.878562 1.194178 BFGS: 9 16:34:01 -35.957708 0.928354 BFGS: 10 16:34:01 -20.818961 4.169694 BFGS: 11 16:34:01 -21.632717 3.532012 BFGS: 12 16:34:01 -35.367935 2.022069 BFGS: 13 16:34:01 -35.660904 1.603719 BFGS: 14 16:34:01 -21.592792 3.685921 BFGS: 15 16:34:01 -35.806932 1.282712 BFGS: 16 16:34:01 -35.876748 1.088047 BFGS: 17 16:34:01 -21.287214 3.933400 BFGS: 18 16:34:01 -35.934225 0.893670 BFGS: 19 16:34:01 -35.966656 0.766047 BFGS: 20 16:34:01 -20.985619 4.115258 BFGS: 21 16:34:01 -35.997838 0.648304 BFGS: 22 16:34:01 -21.602036 3.675652 BFGS: 23 16:34:01 -36.002175 0.641094 BFGS: 24 16:34:01 -36.005586 0.635167 BFGS: 25 16:34:01 -21.414066 3.582783 BFGS: 26 16:34:01 -21.623712 3.602558 BFGS: 27 16:34:01 -35.945702 0.721491 BFGS: 28 16:34:01 -35.964119 0.711136 BFGS: 29 16:34:01 -21.610853 3.546237 BFGS: 30 16:34:01 -35.979599 0.709387 BFGS: 31 16:34:01 -35.990543 0.706670 BFGS: 32 16:34:01 -21.550272 3.481227 BFGS: 33 16:34:01 -36.002713 0.707506 BFGS: 34 16:34:01 -21.678405 3.530455 BFGS: 35 16:34:01 -36.004909 0.712406 BFGS: 36 16:34:01 -36.006507 0.715820 BFGS: 37 16:34:01 -21.586642 3.377950 BFGS: 38 16:34:01 -21.675975 3.494638 BFGS: 39 16:34:01 -35.974954 0.680735 BFGS: 40 16:34:01 -35.987455 0.700318 BFGS: 41 16:34:01 -21.657537 3.433969 BFGS: 42 16:34:01 -35.997174 0.723686 BFGS: 43 16:34:01 -36.003102 0.737723 BFGS: 44 16:34:01 -21.613605 3.358449 BFGS: 45 16:34:01 -21.696662 3.479614 BFGS: 46 16:34:01 -35.973561 0.690683 BFGS: 47 16:34:01 -35.985573 0.715745 BFGS: 48 16:34:01 -21.676810 3.421331 BFGS: 49 16:34:01 -35.994776 0.738555 BFGS: 50 16:34:01 -36.000298 0.752278 BFGS: 51 16:34:01 -21.633647 3.348151 BFGS: 52 16:34:01 -36.006246 0.766894 BFGS: 53 16:34:01 -21.698127 3.446754 BFGS: 54 16:34:01 -21.709826 3.464820 BFGS: 55 16:34:01 -35.972434 0.709870 BFGS: 56 16:34:01 -35.983831 0.732335 BFGS: 57 16:34:01 -21.688713 3.411007 BFGS: 58 16:34:01 -35.992561 0.752386 BFGS: 59 16:34:01 -35.997857 0.764606 BFGS: 60 16:34:01 -21.644813 3.342623 BFGS: 61 16:34:01 -36.003524 0.777388 BFGS: 62 16:34:01 -21.711456 3.440671 BFGS: 63 16:34:01 -36.004332 0.779042 BFGS: 64 16:34:01 -36.004943 0.780203 BFGS: 65 16:34:01 -21.643182 3.348692 BFGS: 66 16:34:01 -21.707597 3.435482 BFGS: 67 16:34:01 -35.985282 0.752417 BFGS: 68 16:34:01 -35.992497 0.763099 BFGS: 69 16:34:01 -21.693239 3.407123 BFGS: 70 16:34:01 -35.997865 0.771956 BFGS: 71 16:34:01 -36.001205 0.777574 BFGS: 72 16:34:01 -21.663314 3.366524 BFGS: 73 16:34:01 -36.004677 0.783221 BFGS: 74 16:34:01 -21.712720 3.434405 BFGS: 75 16:34:01 -21.720849 3.446061 BFGS: 76 16:34:01 -35.981716 0.754686 BFGS: 77 16:34:01 -35.989189 0.764677 BFGS: 78 16:34:01 -21.706152 3.416599 BFGS: 79 16:34:01 -35.994804 0.773320 BFGS: 80 16:34:01 -35.998284 0.778819 BFGS: 81 16:34:01 -21.675947 3.373785 BFGS: 82 16:34:01 -36.001934 0.784728 BFGS: 83 16:34:01 -21.724362 3.439892 BFGS: 84 16:34:01 -36.002433 0.785655 BFGS: 85 16:34:01 -36.002820 0.786340 BFGS: 86 16:34:01 -21.659472 3.352881 BFGS: 87 16:34:01 -21.719418 3.432425 BFGS: 88 16:34:01 -35.985622 0.763524 BFGS: 89 16:34:01 -35.991757 0.771987 BFGS: 90 16:34:01 -21.705003 3.406157 BFGS: 91 16:34:01 -35.996387 0.779250 BFGS: 92 16:34:01 -35.999298 0.783994 BFGS: 93 16:34:01 -21.676433 3.367308 BFGS: 94 16:34:01 -36.002352 0.789065 BFGS: 95 16:34:01 -21.723883 3.432318 BFGS: 96 16:34:02 -36.002751 0.789751 BFGS: 97 16:34:02 -36.003067 0.790264 BFGS: 98 16:34:02 -21.650736 3.343256 BFGS: 99 16:34:02 -21.717671 3.425030 BFGS: 100 16:34:02 -35.985053 0.768218 BFGS: 101 16:34:02 -35.991146 0.776030 BFGS: 102 16:34:02 -21.701682 3.399027 BFGS: 103 16:34:02 -35.995859 0.782784 BFGS: 104 16:34:02 -35.998903 0.787238 BFGS: 105 16:34:02 -21.670423 3.360651 BFGS: 106 16:34:02 -36.002142 0.791925 BFGS: 107 16:34:02 -21.723808 3.428070 BFGS: 108 16:34:02 -36.002564 0.792483 BFGS: 109 16:34:02 -36.002901 0.792896 BFGS: 110 16:34:02 -21.637306 3.336644 BFGS: 111 16:34:02 -21.716042 3.420696 BFGS: 112 16:34:02 -35.982393 0.773488 BFGS: 113 16:34:02 -35.989021 0.780375 BFGS: 114 16:34:02 -21.697439 3.394514 BFGS: 115 16:34:02 -35.994300 0.786365 BFGS: 116 16:34:02 -35.997806 0.790295 BFGS: 117 16:34:02 -21.661209 3.356008 BFGS: 118 16:34:02 -36.001604 0.794310 BFGS: 119 16:34:02 -21.724107 3.425546 BFGS: 120 16:34:02 -36.002104 0.794727 BFGS: 121 16:34:02 -36.002506 0.795027 BFGS: 122 16:34:02 -21.621514 3.333669 BFGS: 123 16:34:02 -21.714610 3.418127 BFGS: 124 16:34:02 -35.978642 0.780747 BFGS: 125 16:34:02 -35.986085 0.786112 BFGS: 126 16:34:02 -21.692814 3.392208 BFGS: 127 16:34:02 -35.992167 0.790749 BFGS: 128 16:34:02 -35.996302 0.793701 BFGS: 129 16:34:02 -21.650365 3.354040 BFGS: 130 16:34:02 -36.000858 0.796526 BFGS: 131 16:34:02 -21.724735 3.424134 BFGS: 132 16:34:02 -36.001467 0.796754 BFGS: 133 16:34:02 -36.001957 0.796903 BFGS: 134 16:34:02 -21.604105 3.333341 BFGS: 135 16:34:02 -21.713332 3.416632 BFGS: 136 16:34:02 -35.974172 0.789608 BFGS: 137 16:34:02 -35.982611 0.793027 BFGS: 138 16:34:02 -21.687892 3.391284 BFGS: 139 16:34:02 -35.989652 0.795869 BFGS: 140 16:34:02 -35.994527 0.797491 BFGS: 141 16:34:02 -21.638321 3.353872 BFGS: 142 16:34:02 -35.999974 0.798707 BFGS: 143 16:34:02 -21.725568 3.423356 BFGS: 144 16:34:02 -36.000712 0.798703 BFGS: 145 16:34:02 -36.001305 0.798665 BFGS: 146 16:34:02 -21.584922 3.334373 BFGS: 147 16:34:02 -21.712039 3.415686 BFGS: 148 16:34:02 -35.969072 0.799467 BFGS: 149 16:34:02 -35.978681 0.800735 BFGS: 150 16:34:02 -21.682447 3.390901 BFGS: 151 16:34:02 -35.986829 0.801541 BFGS: 152 16:34:02 -35.992546 0.801616 BFGS: 153 16:34:02 -21.624836 3.354414 BFGS: 154 16:34:02 -35.999006 0.800942 BFGS: 155 16:34:02 -21.726391 3.422799 BFGS: 156 16:34:02 -35.999891 0.800670 BFGS: 157 16:34:02 -36.000602 0.800415 BFGS: 158 16:34:02 -21.566610 3.337465 BFGS: 159 16:34:02 -21.710974 3.415218 BFGS: 160 16:34:02 -35.964386 0.809960 BFGS: 161 16:34:02 -35.975001 0.808926 BFGS: 162 16:34:02 -21.675379 3.390220 BFGS: 163 16:34:02 -35.984249 0.807503 BFGS: 164 16:34:02 -35.990813 0.805861 BFGS: 165 16:34:02 -21.610312 3.355755 BFGS: 166 16:34:02 -35.998273 0.803070 BFGS: 167 16:34:02 -21.726160 3.421860 BFGS: 168 16:34:02 -35.999303 0.802488 BFGS: 169 16:34:02 -36.000130 0.801983 BFGS: 170 16:34:02 -21.553900 3.344428 BFGS: 171 16:34:02 -21.709896 3.415143 BFGS: 172 16:34:02 -35.961245 0.820615 BFGS: 173 16:34:02 -35.972383 0.817174 BFGS: 174 16:34:02 -21.671490 3.392298 BFGS: 175 16:34:02 -35.982258 0.813416 BFGS: 176 16:34:02 -35.989373 0.809988 BFGS: 177 16:34:02 -21.601377 3.361140 BFGS: 178 16:34:02 -35.997556 0.805022 BFGS: 179 16:34:02 -21.726722 3.421909 BFGS: 180 16:34:02 -35.998698 0.804123 BFGS: 181 16:34:02 -35.999617 0.803365 BFGS: 182 16:34:02 -21.540838 3.352123 BFGS: 183 16:34:02 -21.708873 3.415595 BFGS: 184 16:34:02 -35.957865 0.831296 BFGS: 185 16:34:02 -35.969619 0.825453 BFGS: 186 16:34:02 -21.667447 3.394777 BFGS: 187 16:34:02 -35.980189 0.819332 BFGS: 188 16:34:02 -35.987895 0.814068 BFGS: 189 16:34:02 -21.591991 3.366928 BFGS: 190 16:34:02 -35.996846 0.806839 BFGS: 191 16:34:02 -21.727153 3.422213 BFGS: 192 16:34:02 -35.998107 0.805608 BFGS: 193 16:34:02 -35.999122 0.804583 BFGS: 194 16:34:02 -21.527290 3.360312 BFGS: 195 16:34:02 -21.707691 3.416339 BFGS: 196 16:34:02 -35.954357 0.841971 BFGS: 197 16:34:02 -35.966802 0.833718 BFGS: 198 16:34:02 -21.663060 3.397490 BFGS: 199 16:34:02 -35.978123 0.825194 BFGS: 200 16:34:02 -35.986450 0.818048 BFGS: 201 16:34:02 -21.582023 3.373005 BFGS: 202 16:34:02 -35.996197 0.808477 BFGS: 203 16:34:02 -21.727260 3.422659 BFGS: 204 16:34:02 -35.997582 0.806899 BFGS: 205 16:34:02 -35.998695 0.805596 BFGS: 206 16:34:02 -21.513090 3.368922 BFGS: 207 16:34:02 -21.706166 3.417270 BFGS: 208 16:34:02 -35.950792 0.852599 BFGS: 209 16:34:02 -35.963994 0.841908 BFGS: 210 16:34:02 -21.658154 3.400376 BFGS: 211 16:34:02 -35.976114 0.830932 BFGS: 212 16:34:02 -35.985085 0.821857 BFGS: 213 16:34:02 -21.571323 3.379352 BFGS: 214 16:34:02 -35.995652 0.809872 BFGS: 215 16:34:02 -21.726876 3.423201 BFGS: 216 16:34:02 -35.997162 0.807933 BFGS: 217 16:34:02 -35.998377 0.806341 BFGS: 218 16:34:02 -21.498083 3.377935 BFGS: 219 16:34:02 -21.704141 3.418342 BFGS: 220 16:34:02 -35.947221 0.863114 BFGS: 221 16:34:02 -35.961242 0.849949 BFGS: 222 16:34:02 -21.652584 3.403417 BFGS: 223 16:34:02 -35.974203 0.836469 BFGS: 224 16:34:02 -35.983842 0.825419 BFGS: 225 16:34:02 -21.559762 3.385974 BFGS: 226 16:34:02 -35.995246 0.810954 BFGS: 227 16:34:02 -21.725868 3.423824 BFGS: 228 16:34:02 -35.996883 0.808644 BFGS: 229 16:34:02 -35.998199 0.806754 BFGS: 230 16:34:02 -21.482153 3.387357 BFGS: 231 16:34:02 -21.701490 3.419539 BFGS: 232 16:34:02 -35.943687 0.873444 BFGS: 233 16:34:02 -35.958584 0.857763 BFGS: 234 16:34:02 -21.646234 3.406614 BFGS: 235 16:34:02 -35.972428 0.841728 BFGS: 236 16:34:02 -35.982751 0.828662 BFGS: 237 16:34:02 -21.547243 3.392887 BFGS: 238 16:34:02 -35.995006 0.811661 BFGS: 239 16:34:02 -21.724128 3.424531 BFGS: 240 16:34:02 -35.996770 0.808971 BFGS: 241 16:34:02 -35.998188 0.806776 BFGS: 242 16:34:02 -21.465228 3.397200 BFGS: 243 16:34:02 -21.698119 3.420861 BFGS: 244 16:34:02 -35.940230 0.883511 BFGS: 245 16:34:02 -35.956055 0.865272 BFGS: 246 16:34:02 -21.639025 3.409980 BFGS: 247 16:34:02 -35.970817 0.846636 BFGS: 248 16:34:02 -35.981840 0.831519 BFGS: 249 16:34:02 -21.533710 3.400115 BFGS: 250 16:34:02 -35.994953 0.811936 BFGS: 251 16:34:02 -21.721582 3.425339 BFGS: 252 16:34:02 -35.996844 0.808861 BFGS: 253 16:34:02 -35.998364 0.806357 BFGS: 254 16:34:02 -21.447298 3.407469 BFGS: 255 16:34:02 -21.693972 3.422317 BFGS: 256 16:34:02 -35.936889 0.893229 BFGS: 257 16:34:02 -35.953688 0.872397 BFGS: 258 16:34:02 -21.630923 3.413533 BFGS: 259 16:34:02 -35.969396 0.851121 BFGS: 260 16:34:02 -35.981130 0.833930 BFGS: 261 16:34:02 -21.519170 3.407674 BFGS: 262 16:34:02 -35.995101 0.811737 BFGS: 263 16:34:02 -21.718193 3.426266 BFGS: 264 16:34:02 -35.997118 0.808274 BFGS: 265 16:34:02 -35.998737 0.805459 BFGS: 266 16:34:02 -21.428438 3.418142 BFGS: 267 16:34:02 -21.689033 3.423918 BFGS: 268 16:34:02 -35.933704 0.902497 BFGS: 269 16:34:03 -35.951513 0.879050 BFGS: 270 16:34:03 -21.621949 3.417282 BFGS: 271 16:34:03 -35.968188 0.855116 BFGS: 272 16:34:03 -35.980634 0.835843 BFGS: 273 16:34:03 -21.503705 3.415551 BFGS: 274 16:34:03 -35.995454 0.811037 BFGS: 275 16:34:03 -21.713970 3.427331 BFGS: 276 16:34:03 -35.997592 0.807189 BFGS: 277 16:34:03 -35.999309 0.804064 BFGS: 278 16:34:03 -21.408831 3.429146 BFGS: 279 16:34:03 -21.683341 3.425668 BFGS: 280 16:34:03 -35.930725 0.911195 BFGS: 281 16:34:03 -35.949564 0.885139 BFGS: 282 16:34:03 -21.612194 3.421218 BFGS: 283 16:34:03 -35.967209 0.858560 BFGS: 284 16:34:03 -35.980359 0.837221 BFGS: 285 16:34:03 -21.487499 3.423696 BFGS: 286 16:34:03 -35.996005 0.809835 BFGS: 287 16:34:03 -21.708976 3.428545 BFGS: 288 16:34:03 -35.998259 0.805611 BFGS: 289 16:34:03 -36.000068 0.802184 BFGS: 290 16:34:03 -21.388782 3.440340 BFGS: 291 16:34:03 -21.676991 3.427560 BFGS: 292 16:34:03 -35.928003 0.919184 BFGS: 293 16:34:03 -35.947871 0.890567 BFGS: 294 16:34:03 -21.601833 3.425302 BFGS: 295 16:34:03 -35.966470 0.861397 BFGS: 296 16:34:03 -35.980303 0.838046 BFGS: 297 16:34:03 -21.470847 3.431997 BFGS: 298 16:34:03 -35.996735 0.808159 BFGS: 299 16:34:03 -21.703333 3.429901 BFGS: 300 16:34:03 -35.999097 0.803576 BFGS: 301 16:34:03 -36.000992 0.799860 BFGS: 302 16:34:03 -21.368722 3.451509 BFGS: 303 16:34:03 -21.670139 3.429565 BFGS: 304 16:34:03 -35.925594 0.926317 BFGS: 305 16:34:03 -35.946462 0.895240 BFGS: 306 16:34:03 -21.591120 3.429462 BFGS: 307 16:34:03 -35.965975 0.863593 BFGS: 308 16:34:03 -35.980453 0.838325 BFGS: 309 16:34:03 -21.454153 3.440284 BFGS: 310 16:34:03 -35.997613 0.806073 BFGS: 311 16:34:03 -21.697220 3.431377 BFGS: 312 16:34:03 -36.000073 0.801156 BFGS: 313 16:34:03 -36.002046 0.797170 BFGS: 314 16:34:03 -21.349180 3.462374 BFGS: 315 16:34:03 -21.662996 3.431640 BFGS: 316 16:34:03 -35.923549 0.932456 BFGS: 317 16:34:03 -35.945357 0.899082 BFGS: 318 16:34:03 -21.580377 3.433596 BFGS: 319 16:34:03 -35.965718 0.865134 BFGS: 320 16:34:03 -35.980786 0.838092 BFGS: 321 16:34:03 -21.437896 3.448338 BFGS: 322 16:34:03 -35.998599 0.803670 BFGS: 323 16:34:03 -21.690863 3.432931 BFGS: 324 16:34:03 -36.001143 0.798452 BFGS: 325 16:34:03 -21.729373 3.434469 BFGS: 326 16:34:03 -36.001528 0.797593 BFGS: 327 16:34:03 -36.001839 0.796896 BFGS: 328 16:34:03 -21.258768 3.518248 BFGS: 329 16:34:03 -21.647700 3.439862 BFGS: 330 16:34:03 -35.903015 0.981319 BFGS: 331 16:34:03 -35.931655 0.934289 BFGS: 332 16:34:03 -21.540737 3.453000 BFGS: 333 16:34:03 -35.958023 0.886651 BFGS: 334 16:34:03 -35.977086 0.849256 BFGS: 335 16:34:03 -21.361682 3.490504 BFGS: 336 16:34:03 -35.999294 0.801968 BFGS: 337 16:34:03 -21.674680 3.439270 BFGS: 338 16:34:03 -36.002415 0.794882 BFGS: 339 16:34:03 -21.721923 3.436906 BFGS: 340 16:34:03 -36.002884 0.793728 BFGS: 341 16:34:03 -36.003264 0.792794 BFGS: 342 16:34:03 -21.171954 3.579412 BFGS: 343 16:34:03 -21.628535 3.449085 BFGS: 344 16:34:03 -35.886440 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-21.726512 3.441980 BFGS: 9783 16:35:00 -36.002083 0.792000 BFGS: 9784 16:35:00 -36.002418 0.791286 BFGS: 9785 16:35:00 -21.312840 3.491435 BFGS: 9786 16:35:00 -21.655308 3.442604 BFGS: 9787 16:35:00 -35.916254 0.946150 BFGS: 9788 16:35:00 -35.940506 0.907602 BFGS: 9789 16:35:00 -21.565046 3.448061 BFGS: 9790 16:35:00 -35.962983 0.868642 BFGS: 9791 16:35:00 -35.979498 0.837771 BFGS: 9792 16:35:00 -21.410651 3.469932 BFGS: 9793 16:35:00 -35.998872 0.798779 BFGS: 9794 16:35:00 -21.685014 3.441962 BFGS: 9795 16:35:00 -36.001624 0.792968 BFGS: 9796 16:35:00 -36.003831 0.788263 BFGS: 9797 16:35:00 -21.307251 3.492867 BFGS: 9798 16:35:00 -21.649530 3.442795 BFGS: 9799 16:35:00 -35.918013 0.943491 BFGS: 9800 16:35:00 -35.942103 0.904946 BFGS: 9801 16:35:00 -21.559579 3.448618 BFGS: 9802 16:35:00 -35.964427 0.866003 BFGS: 9803 16:35:00 -35.980837 0.835139 BFGS: 9804 16:35:00 -21.405759 3.470907 BFGS: 9805 16:35:00 -36.000071 0.796212 BFGS: 9806 16:35:00 -21.680069 3.442064 BFGS: 9807 16:35:00 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-21.407998 3.470531 BFGS: 9833 16:35:01 -35.999594 0.797238 BFGS: 9834 16:35:01 -21.682088 3.442019 BFGS: 9835 16:35:01 -36.002329 0.791446 BFGS: 9836 16:35:01 -21.723677 3.441965 BFGS: 9837 16:35:01 -36.002740 0.790574 BFGS: 9838 16:35:01 -36.003074 0.789865 BFGS: 9839 16:35:01 -21.311704 3.490781 BFGS: 9840 16:35:01 -21.652887 3.442520 BFGS: 9841 16:35:01 -35.917378 0.943773 BFGS: 9842 16:35:01 -35.941455 0.905556 BFGS: 9843 16:35:01 -21.563207 3.447758 BFGS: 9844 16:35:01 -35.963768 0.866948 BFGS: 9845 16:35:01 -35.980171 0.836335 BFGS: 9846 16:35:01 -21.409626 3.469294 BFGS: 9847 16:35:01 -35.999411 0.797673 BFGS: 9848 16:35:01 -21.683004 3.441811 BFGS: 9849 16:35:01 -36.002143 0.791912 BFGS: 9850 16:35:01 -21.724503 3.441888 BFGS: 9851 16:35:01 -36.002554 0.791038 BFGS: 9852 16:35:01 -36.002887 0.790329 BFGS: 9853 16:35:01 -21.311725 3.491440 BFGS: 9854 16:35:01 -21.653523 3.442561 BFGS: 9855 16:35:01 -35.917001 0.944923 BFGS: 9856 16:35:01 -35.941146 0.906477 BFGS: 9857 16:35:01 -21.563535 3.448079 BFGS: 9858 16:35:01 -35.963526 0.867620 BFGS: 9859 16:35:01 -35.979975 0.836826 BFGS: 9860 16:35:01 -21.409609 3.469937 BFGS: 9861 16:35:01 -35.999269 0.797947 BFGS: 9862 16:35:01 -21.683483 3.441932 BFGS: 9863 16:35:01 -36.002008 0.792159 BFGS: 9864 16:35:01 -21.725067 3.441948 BFGS: 9865 16:35:01 -36.002420 0.791284 BFGS: 9866 16:35:01 -36.002754 0.790574 BFGS: 9867 16:35:01 -21.312424 3.491045 BFGS: 9868 16:35:01 -21.654097 3.442538 BFGS: 9869 16:35:01 -35.916868 0.944903 BFGS: 9870 16:35:01 -35.941017 0.906533 BFGS: 9871 16:35:01 -21.564162 3.447896 BFGS: 9872 16:35:01 -35.963400 0.867759 BFGS: 9873 16:35:01 -35.979851 0.837025 BFGS: 9874 16:35:01 -21.410249 3.469583 BFGS: 9875 16:35:01 -35.999149 0.798211 BFGS: 9876 16:35:01 -21.684004 3.441878 BFGS: 9877 16:35:01 -36.001890 0.792428 BFGS: 9878 16:35:01 -21.725579 3.441934 BFGS: 9879 16:35:01 -36.002302 0.791552 BFGS: 9880 16:35:01 -36.002637 0.790841 BFGS: 9881 16:35:01 -21.312536 3.491260 BFGS: 9882 16:35:01 -21.654515 3.442557 BFGS: 9883 16:35:01 -35.916647 0.945430 BFGS: 9884 16:35:01 -35.940835 0.906972 BFGS: 9885 16:35:01 -21.564442 3.447994 BFGS: 9886 16:35:01 -35.963253 0.868105 BFGS: 9887 16:35:01 -35.979728 0.837303 BFGS: 9888 16:35:01 -21.410347 3.469789 BFGS: 9889 16:35:01 -35.999054 0.798404 BFGS: 9890 16:35:01 -21.684342 3.441918 BFGS: 9891 16:35:01 -36.001799 0.792609 BFGS: 9892 16:35:01 -21.725960 3.441957 BFGS: 9893 16:35:01 -36.002212 0.791732 BFGS: 9894 16:35:01 -36.002547 0.791019 BFGS: 9895 16:35:01 -21.312732 3.491263 BFGS: 9896 16:35:01 -21.654853 3.442569 BFGS: 9897 16:35:01 -35.916501 0.945663 BFGS: 9898 16:35:01 -35.940710 0.907186 BFGS: 9899 16:35:01 -21.564725 3.447991 BFGS: 9900 16:35:01 -35.963148 0.868300 BFGS: 9901 16:35:01 -35.979636 0.837483 BFGS: 9902 16:35:01 -21.410535 3.469787 BFGS: 9903 16:35:01 -35.998978 0.798563 BFGS: 9904 16:35:01 -21.684632 3.441924 BFGS: 9905 16:35:01 -36.001726 0.792763 BFGS: 9906 16:35:01 -21.726272 3.441966 BFGS: 9907 16:35:01 -36.002139 0.791885 BFGS: 9908 16:35:01 -36.002475 0.791172 BFGS: 9909 16:35:01 -21.312803 3.491354 BFGS: 9910 16:35:01 -21.655111 3.442585 BFGS: 9911 16:35:01 -35.916364 0.945937 BFGS: 9912 16:35:01 -35.940596 0.907420 BFGS: 9913 16:35:01 -21.564909 3.448028 BFGS: 9914 16:35:01 -35.963056 0.868493 BFGS: 9915 16:35:01 -35.979559 0.837646 BFGS: 9916 16:35:01 -21.410606 3.469866 BFGS: 9917 16:35:01 -35.998918 0.798686 BFGS: 9918 16:35:01 -21.684849 3.441943 BFGS: 9919 16:35:01 -36.001669 0.792880 BFGS: 9920 16:35:01 -21.726514 3.441980 BFGS: 9921 16:35:01 -36.002082 0.792001 BFGS: 9922 16:35:01 -36.002418 0.791287 BFGS: 9923 16:35:01 -21.312847 3.491432 BFGS: 9924 16:35:01 -21.655311 3.442604 BFGS: 9925 16:35:01 -35.916254 0.946150 BFGS: 9926 16:35:01 -35.940506 0.907602 BFGS: 9927 16:35:01 -21.565050 3.448060 BFGS: 9928 16:35:01 -35.962983 0.868643 BFGS: 9929 16:35:01 -35.979497 0.837771 BFGS: 9930 16:35:01 -21.410656 3.469930 BFGS: 9931 16:35:01 -35.998871 0.798780 BFGS: 9932 16:35:01 -21.685017 3.441961 BFGS: 9933 16:35:01 -36.001624 0.792969 BFGS: 9934 16:35:01 -36.003830 0.788264 BFGS: 9935 16:35:01 -21.307255 3.492865 BFGS: 9936 16:35:01 -21.649532 3.442794 BFGS: 9937 16:35:01 -35.918013 0.943491 BFGS: 9938 16:35:01 -35.942103 0.904947 BFGS: 9939 16:35:01 -21.559582 3.448617 BFGS: 9940 16:35:01 -35.964426 0.866004 BFGS: 9941 16:35:01 -35.980837 0.835140 BFGS: 9942 16:35:01 -21.405762 3.470906 BFGS: 9943 16:35:01 -36.000070 0.796214 BFGS: 9944 16:35:01 -21.680071 3.442064 BFGS: 9945 16:35:01 -36.002797 0.790431 BFGS: 9946 16:35:01 -21.721654 3.441962 BFGS: 9947 16:35:01 -36.003207 0.789562 BFGS: 9948 16:35:01 -36.003539 0.788857 BFGS: 9949 16:35:01 -21.310031 3.490810 BFGS: 9950 16:35:01 -21.651013 3.442535 BFGS: 9951 16:35:01 -35.917986 0.942529 BFGS: 9952 16:35:01 -35.942000 0.904426 BFGS: 9953 16:35:01 -21.561530 3.447709 BFGS: 9954 16:35:01 -35.964251 0.865947 BFGS: 9955 16:35:01 -35.980612 0.835427 BFGS: 9956 16:35:01 -21.408183 3.469211 BFGS: 9957 16:35:01 -35.999799 0.796882 BFGS: 9958 16:35:01 -21.681431 3.441759 BFGS: 9959 16:35:01 -36.002521 0.791138 BFGS: 9960 16:35:01 -21.722879 3.441835 BFGS: 9961 16:35:01 -36.002930 0.790265 BFGS: 9962 16:35:01 -36.003262 0.789555 BFGS: 9963 16:35:01 -21.309905 3.492181 BFGS: 9964 16:35:01 -21.651928 3.442641 BFGS: 9965 16:35:01 -35.917400 0.944562 BFGS: 9966 16:35:01 -35.941524 0.906019 BFGS: 9967 16:35:01 -21.561902 3.448394 BFGS: 9968 16:35:01 -35.963885 0.867060 BFGS: 9969 16:35:01 -35.980322 0.836190 BFGS: 9970 16:35:01 -21.408000 3.470528 BFGS: 9971 16:35:01 -35.999594 0.797239 BFGS: 9972 16:35:01 -21.682089 3.442018 BFGS: 9973 16:35:01 -36.002329 0.791447 BFGS: 9974 16:35:01 -21.723679 3.441965 BFGS: 9975 16:35:01 -36.002740 0.790575 BFGS: 9976 16:35:01 -36.003073 0.789867 BFGS: 9977 16:35:01 -21.311701 3.490787 BFGS: 9978 16:35:01 -21.652888 3.442521 BFGS: 9979 16:35:01 -35.917376 0.943781 BFGS: 9980 16:35:01 -35.941453 0.905561 BFGS: 9981 16:35:01 -21.563205 3.447761 BFGS: 9982 16:35:01 -35.963767 0.866951 BFGS: 9983 16:35:01 -35.980170 0.836337 BFGS: 9984 16:35:01 -21.409622 3.469300 BFGS: 9985 16:35:01 -35.999411 0.797673 BFGS: 9986 16:35:02 -21.683004 3.441812 BFGS: 9987 16:35:02 -36.002143 0.791912 BFGS: 9988 16:35:02 -21.724504 3.441889 BFGS: 9989 16:35:02 -36.002554 0.791038 BFGS: 9990 16:35:02 -36.002887 0.790329 BFGS: 9991 16:35:02 -21.311731 3.491434 BFGS: 9992 16:35:02 -21.653525 3.442561 BFGS: 9993 16:35:02 -35.917001 0.944919 BFGS: 9994 16:35:02 -35.941146 0.906474 BFGS: 9995 16:35:02 -21.563538 3.448077 BFGS: 9996 16:35:02 -35.963526 0.867619 BFGS: 9997 16:35:02 -35.979975 0.836825 BFGS: 9998 16:35:02 -21.409614 3.469932 BFGS: 9999 16:35:02 -35.999268 0.797948 BFGS: 10000 16:35:02 -21.683485 3.441931 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.429449148841379 eV/Angstrom Maximum stress component: 0.11550903663491768 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.17302673e-01 8.17302673e-01 1.40848024e-30] [1.82697327e-01 1.82697327e-01 9.28599806e-31] [1.82697327e-01 8.17302673e-01 0.00000000e+00] [8.17302673e-01 1.82697327e-01 0.00000000e+00] [3.17302673e-01 3.17302673e-01 5.00000000e-01] [6.82697327e-01 6.82697327e-01 5.00000000e-01] [6.82697327e-01 3.17302673e-01 5.00000000e-01] [3.17302673e-01 6.82697327e-01 5.00000000e-01]] cellpar = Cell([[6.700112470289905, -9.02773599123468e-34, 6.852036026871589e-31], [-1.7853854168624286e-33, 6.700112470289903, -2.0433170760211585e-16], [-2.1444577005349876e-31, -1.20508206671185e-16, 3.9555614433687785]]) forces = [[-2.42944915e+00 -2.42944915e+00 7.40903224e-17] [ 2.42944915e+00 2.42944915e+00 -7.40903224e-17] [ 2.42944915e+00 -2.42944915e+00 7.40903224e-17] [-2.42944915e+00 2.42944915e+00 -7.40903224e-17] [-2.42944915e+00 -2.42944915e+00 7.40903224e-17] [ 2.42944915e+00 2.42944915e+00 -7.40903224e-17] [ 2.42944915e+00 -2.42944915e+00 7.40903224e-17] [-2.42944915e+00 2.42944915e+00 -7.40903224e-17]] stress = [-1.15509037e-01 -1.15509037e-01 -2.04911355e-02 1.87277674e-17 -5.87498363e-33 2.69316101e-49] energy per atom = -2.7104356443962074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0