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 17:21:29 -20.298744 4.3312 BFGS: 1 17:21:29 -35.836034 1.4049 BFGS: 2 17:21:29 -35.963890 1.0069 BFGS: 3 17:21:29 -20.583036 4.1706 BFGS: 4 17:21:29 -21.411933 3.4294 BFGS: 5 17:21:29 -35.370421 2.1343 BFGS: 6 17:21:29 -35.685591 1.6563 BFGS: 7 17:21:29 -20.938204 4.0172 BFGS: 8 17:21:29 -35.878562 1.1942 BFGS: 9 17:21:29 -35.957708 0.9284 BFGS: 10 17:21:29 -20.818961 4.1697 BFGS: 11 17:21:29 -21.632717 3.5320 BFGS: 12 17:21:29 -35.367935 2.0221 BFGS: 13 17:21:29 -35.660904 1.6037 BFGS: 14 17:21:29 -21.592792 3.6859 BFGS: 15 17:21:29 -35.806932 1.2827 BFGS: 16 17:21:29 -35.876748 1.0880 BFGS: 17 17:21:29 -21.287214 3.9334 BFGS: 18 17:21:29 -35.934225 0.8937 BFGS: 19 17:21:29 -35.966656 0.7660 BFGS: 20 17:21:29 -20.985619 4.1153 BFGS: 21 17:21:29 -35.997838 0.6483 BFGS: 22 17:21:29 -21.602036 3.6757 BFGS: 23 17:21:29 -36.002175 0.6411 BFGS: 24 17:21:29 -36.005586 0.6352 BFGS: 25 17:21:29 -21.414066 3.5828 BFGS: 26 17:21:29 -21.623712 3.6026 BFGS: 27 17:21:29 -35.945702 0.7215 BFGS: 28 17:21:29 -35.964119 0.7111 BFGS: 29 17:21:29 -21.610853 3.5462 BFGS: 30 17:21:29 -35.979599 0.7094 BFGS: 31 17:21:29 -35.990543 0.7067 BFGS: 32 17:21:29 -21.550272 3.4812 BFGS: 33 17:21:29 -36.002713 0.7075 BFGS: 34 17:21:29 -21.678405 3.5305 BFGS: 35 17:21:29 -36.004909 0.7124 BFGS: 36 17:21:29 -36.006507 0.7158 BFGS: 37 17:21:29 -21.586642 3.3779 BFGS: 38 17:21:29 -21.675975 3.4946 BFGS: 39 17:21:29 -35.974954 0.6807 BFGS: 40 17:21:29 -35.987455 0.7003 BFGS: 41 17:21:29 -21.657537 3.4340 BFGS: 42 17:21:29 -35.997174 0.7237 BFGS: 43 17:21:29 -36.003102 0.7377 BFGS: 44 17:21:29 -21.613605 3.3584 BFGS: 45 17:21:29 -21.696662 3.4796 BFGS: 46 17:21:29 -35.973561 0.6907 BFGS: 47 17:21:29 -35.985573 0.7157 BFGS: 48 17:21:29 -21.676810 3.4213 BFGS: 49 17:21:29 -35.994776 0.7386 BFGS: 50 17:21:29 -36.000298 0.7523 BFGS: 51 17:21:29 -21.633647 3.3482 BFGS: 52 17:21:29 -36.006246 0.7669 BFGS: 53 17:21:29 -21.698127 3.4468 BFGS: 54 17:21:29 -21.709826 3.4648 BFGS: 55 17:21:29 -35.972434 0.7099 BFGS: 56 17:21:29 -35.983831 0.7323 BFGS: 57 17:21:29 -21.688713 3.4110 BFGS: 58 17:21:29 -35.992561 0.7524 BFGS: 59 17:21:29 -35.997857 0.7646 BFGS: 60 17:21:29 -21.644813 3.3426 BFGS: 61 17:21:29 -36.003524 0.7774 BFGS: 62 17:21:29 -21.711456 3.4407 BFGS: 63 17:21:29 -36.004332 0.7790 BFGS: 64 17:21:29 -36.004943 0.7802 BFGS: 65 17:21:29 -21.643182 3.3487 BFGS: 66 17:21:29 -21.707597 3.4355 BFGS: 67 17:21:29 -35.985282 0.7524 BFGS: 68 17:21:29 -35.992497 0.7631 BFGS: 69 17:21:29 -21.693239 3.4071 BFGS: 70 17:21:29 -35.997865 0.7720 BFGS: 71 17:21:29 -36.001205 0.7776 BFGS: 72 17:21:29 -21.663314 3.3665 BFGS: 73 17:21:29 -36.004677 0.7832 BFGS: 74 17:21:29 -21.712720 3.4344 BFGS: 75 17:21:29 -21.720849 3.4461 BFGS: 76 17:21:29 -35.981716 0.7547 BFGS: 77 17:21:29 -35.989189 0.7647 BFGS: 78 17:21:29 -21.706152 3.4166 BFGS: 79 17:21:29 -35.994804 0.7733 BFGS: 80 17:21:29 -35.998284 0.7788 BFGS: 81 17:21:29 -21.675947 3.3738 BFGS: 82 17:21:29 -36.001934 0.7847 BFGS: 83 17:21:29 -21.724362 3.4399 BFGS: 84 17:21:29 -36.002433 0.7857 BFGS: 85 17:21:29 -36.002820 0.7863 BFGS: 86 17:21:29 -21.659472 3.3529 BFGS: 87 17:21:29 -21.719418 3.4324 BFGS: 88 17:21:29 -35.985622 0.7635 BFGS: 89 17:21:29 -35.991757 0.7720 BFGS: 90 17:21:29 -21.705003 3.4062 BFGS: 91 17:21:29 -35.996387 0.7792 BFGS: 92 17:21:29 -35.999298 0.7840 BFGS: 93 17:21:29 -21.676433 3.3673 BFGS: 94 17:21:29 -36.002352 0.7891 BFGS: 95 17:21:29 -21.723883 3.4323 BFGS: 96 17:21:29 -36.002751 0.7898 BFGS: 97 17:21:29 -36.003067 0.7903 BFGS: 98 17:21:29 -21.650736 3.3433 BFGS: 99 17:21:29 -21.717671 3.4250 BFGS: 100 17:21:29 -35.985053 0.7682 BFGS: 101 17:21:29 -35.991146 0.7760 BFGS: 102 17:21:29 -21.701682 3.3990 BFGS: 103 17:21:29 -35.995859 0.7828 BFGS: 104 17:21:29 -35.998903 0.7872 BFGS: 105 17:21:29 -21.670423 3.3607 BFGS: 106 17:21:29 -36.002142 0.7919 BFGS: 107 17:21:29 -21.723808 3.4281 BFGS: 108 17:21:29 -36.002564 0.7925 BFGS: 109 17:21:29 -36.002901 0.7929 BFGS: 110 17:21:29 -21.637306 3.3366 BFGS: 111 17:21:29 -21.716042 3.4207 BFGS: 112 17:21:29 -35.982393 0.7735 BFGS: 113 17:21:29 -35.989021 0.7804 BFGS: 114 17:21:29 -21.697439 3.3945 BFGS: 115 17:21:29 -35.994300 0.7864 BFGS: 116 17:21:29 -35.997806 0.7903 BFGS: 117 17:21:29 -21.661209 3.3560 BFGS: 118 17:21:29 -36.001604 0.7943 BFGS: 119 17:21:29 -21.724107 3.4255 BFGS: 120 17:21:29 -36.002104 0.7947 BFGS: 121 17:21:29 -36.002506 0.7950 BFGS: 122 17:21:29 -21.621514 3.3337 BFGS: 123 17:21:29 -21.714610 3.4181 BFGS: 124 17:21:29 -35.978642 0.7807 BFGS: 125 17:21:29 -35.986085 0.7861 BFGS: 126 17:21:29 -21.692814 3.3922 BFGS: 127 17:21:29 -35.992167 0.7907 BFGS: 128 17:21:29 -35.996302 0.7937 BFGS: 129 17:21:29 -21.650365 3.3540 BFGS: 130 17:21:29 -36.000858 0.7965 BFGS: 131 17:21:29 -21.724735 3.4241 BFGS: 132 17:21:29 -36.001467 0.7968 BFGS: 133 17:21:29 -36.001957 0.7969 BFGS: 134 17:21:29 -21.604105 3.3333 BFGS: 135 17:21:29 -21.713332 3.4166 BFGS: 136 17:21:29 -35.974172 0.7896 BFGS: 137 17:21:29 -35.982611 0.7930 BFGS: 138 17:21:29 -21.687892 3.3913 BFGS: 139 17:21:29 -35.989652 0.7959 BFGS: 140 17:21:29 -35.994527 0.7975 BFGS: 141 17:21:29 -21.638321 3.3539 BFGS: 142 17:21:29 -35.999974 0.7987 BFGS: 143 17:21:29 -21.725568 3.4234 BFGS: 144 17:21:29 -36.000712 0.7987 BFGS: 145 17:21:29 -36.001305 0.7987 BFGS: 146 17:21:29 -21.584922 3.3344 BFGS: 147 17:21:29 -21.712039 3.4157 BFGS: 148 17:21:29 -35.969072 0.7995 BFGS: 149 17:21:29 -35.978681 0.8007 BFGS: 150 17:21:29 -21.682447 3.3909 BFGS: 151 17:21:29 -35.986829 0.8015 BFGS: 152 17:21:30 -35.992546 0.8016 BFGS: 153 17:21:30 -21.624836 3.3544 BFGS: 154 17:21:30 -35.999006 0.8009 BFGS: 155 17:21:30 -21.726391 3.4228 BFGS: 156 17:21:30 -35.999891 0.8007 BFGS: 157 17:21:30 -36.000602 0.8004 BFGS: 158 17:21:30 -21.566610 3.3375 BFGS: 159 17:21:30 -21.710974 3.4152 BFGS: 160 17:21:30 -35.964386 0.8100 BFGS: 161 17:21:30 -35.975001 0.8089 BFGS: 162 17:21:30 -21.675379 3.3902 BFGS: 163 17:21:30 -35.984249 0.8075 BFGS: 164 17:21:30 -35.990813 0.8059 BFGS: 165 17:21:30 -21.610312 3.3558 BFGS: 166 17:21:30 -35.998273 0.8031 BFGS: 167 17:21:30 -21.726160 3.4219 BFGS: 168 17:21:30 -35.999303 0.8025 BFGS: 169 17:21:30 -36.000130 0.8020 BFGS: 170 17:21:30 -21.553900 3.3444 BFGS: 171 17:21:30 -21.709896 3.4151 BFGS: 172 17:21:30 -35.961245 0.8206 BFGS: 173 17:21:30 -35.972383 0.8172 BFGS: 174 17:21:30 -21.671490 3.3923 BFGS: 175 17:21:30 -35.982258 0.8134 BFGS: 176 17:21:30 -35.989373 0.8100 BFGS: 177 17:21:30 -21.601377 3.3611 BFGS: 178 17:21:30 -35.997556 0.8050 BFGS: 179 17:21:30 -21.726722 3.4219 BFGS: 180 17:21:30 -35.998698 0.8041 BFGS: 181 17:21:30 -35.999617 0.8034 BFGS: 182 17:21:30 -21.540838 3.3521 BFGS: 183 17:21:30 -21.708873 3.4156 BFGS: 184 17:21:30 -35.957865 0.8313 BFGS: 185 17:21:30 -35.969619 0.8255 BFGS: 186 17:21:30 -21.667447 3.3948 BFGS: 187 17:21:30 -35.980189 0.8193 BFGS: 188 17:21:30 -35.987895 0.8141 BFGS: 189 17:21:30 -21.591991 3.3669 BFGS: 190 17:21:30 -35.996846 0.8068 BFGS: 191 17:21:30 -21.727153 3.4222 BFGS: 192 17:21:30 -35.998107 0.8056 BFGS: 193 17:21:30 -35.999122 0.8046 BFGS: 194 17:21:30 -21.527290 3.3603 BFGS: 195 17:21:30 -21.707691 3.4163 BFGS: 196 17:21:30 -35.954357 0.8420 BFGS: 197 17:21:30 -35.966802 0.8337 BFGS: 198 17:21:30 -21.663060 3.3975 BFGS: 199 17:21:30 -35.978123 0.8252 BFGS: 200 17:21:30 -35.986450 0.8180 BFGS: 201 17:21:30 -21.582023 3.3730 BFGS: 202 17:21:30 -35.996197 0.8085 BFGS: 203 17:21:30 -21.727260 3.4227 BFGS: 204 17:21:30 -35.997582 0.8069 BFGS: 205 17:21:30 -35.998695 0.8056 BFGS: 206 17:21:30 -21.513090 3.3689 BFGS: 207 17:21:30 -21.706166 3.4173 BFGS: 208 17:21:30 -35.950792 0.8526 BFGS: 209 17:21:30 -35.963994 0.8419 BFGS: 210 17:21:30 -21.658154 3.4004 BFGS: 211 17:21:30 -35.976114 0.8309 BFGS: 212 17:21:30 -35.985085 0.8219 BFGS: 213 17:21:30 -21.571323 3.3794 BFGS: 214 17:21:30 -35.995652 0.8099 BFGS: 215 17:21:30 -21.726876 3.4232 BFGS: 216 17:21:30 -35.997162 0.8079 BFGS: 217 17:21:30 -35.998377 0.8063 BFGS: 218 17:21:30 -21.498083 3.3779 BFGS: 219 17:21:30 -21.704141 3.4183 BFGS: 220 17:21:30 -35.947221 0.8631 BFGS: 221 17:21:30 -35.961242 0.8499 BFGS: 222 17:21:30 -21.652584 3.4034 BFGS: 223 17:21:30 -35.974203 0.8365 BFGS: 224 17:21:30 -35.983842 0.8254 BFGS: 225 17:21:30 -21.559762 3.3860 BFGS: 226 17:21:30 -35.995246 0.8110 BFGS: 227 17:21:30 -21.725868 3.4238 BFGS: 228 17:21:30 -35.996883 0.8086 BFGS: 229 17:21:30 -35.998199 0.8068 BFGS: 230 17:21:30 -21.482153 3.3874 BFGS: 231 17:21:30 -21.701490 3.4195 BFGS: 232 17:21:30 -35.943687 0.8734 BFGS: 233 17:21:30 -35.958584 0.8578 BFGS: 234 17:21:30 -21.646234 3.4066 BFGS: 235 17:21:30 -35.972428 0.8417 BFGS: 236 17:21:30 -35.982751 0.8287 BFGS: 237 17:21:30 -21.547243 3.3929 BFGS: 238 17:21:30 -35.995006 0.8117 BFGS: 239 17:21:30 -21.724128 3.4245 BFGS: 240 17:21:30 -35.996770 0.8090 BFGS: 241 17:21:30 -35.998188 0.8068 BFGS: 242 17:21:30 -21.465228 3.3972 BFGS: 243 17:21:30 -21.698119 3.4209 BFGS: 244 17:21:30 -35.940230 0.8835 BFGS: 245 17:21:30 -35.956055 0.8653 BFGS: 246 17:21:30 -21.639025 3.4100 BFGS: 247 17:21:30 -35.970817 0.8466 BFGS: 248 17:21:30 -35.981840 0.8315 BFGS: 249 17:21:30 -21.533710 3.4001 BFGS: 250 17:21:30 -35.994953 0.8119 BFGS: 251 17:21:30 -21.721582 3.4253 BFGS: 252 17:21:30 -35.996844 0.8089 BFGS: 253 17:21:30 -35.998364 0.8064 BFGS: 254 17:21:30 -21.447298 3.4075 BFGS: 255 17:21:30 -21.693972 3.4223 BFGS: 256 17:21:30 -35.936889 0.8932 BFGS: 257 17:21:30 -35.953688 0.8724 BFGS: 258 17:21:30 -21.630923 3.4135 BFGS: 259 17:21:30 -35.969396 0.8511 BFGS: 260 17:21:30 -35.981130 0.8339 BFGS: 261 17:21:30 -21.519170 3.4077 BFGS: 262 17:21:30 -35.995101 0.8117 BFGS: 263 17:21:30 -21.718193 3.4263 BFGS: 264 17:21:30 -35.997118 0.8083 BFGS: 265 17:21:30 -35.998737 0.8055 BFGS: 266 17:21:30 -21.428438 3.4181 BFGS: 267 17:21:30 -21.689033 3.4239 BFGS: 268 17:21:30 -35.933704 0.9025 BFGS: 269 17:21:30 -35.951513 0.8790 BFGS: 270 17:21:30 -21.621949 3.4173 BFGS: 271 17:21:30 -35.968188 0.8551 BFGS: 272 17:21:30 -35.980634 0.8358 BFGS: 273 17:21:30 -21.503705 3.4156 BFGS: 274 17:21:30 -35.995454 0.8110 BFGS: 275 17:21:30 -21.713970 3.4273 BFGS: 276 17:21:30 -35.997592 0.8072 BFGS: 277 17:21:30 -35.999309 0.8041 BFGS: 278 17:21:30 -21.408831 3.4291 BFGS: 279 17:21:30 -21.683341 3.4257 BFGS: 280 17:21:30 -35.930725 0.9112 BFGS: 281 17:21:30 -35.949564 0.8851 BFGS: 282 17:21:30 -21.612194 3.4212 BFGS: 283 17:21:30 -35.967209 0.8586 BFGS: 284 17:21:30 -35.980359 0.8372 BFGS: 285 17:21:30 -21.487499 3.4237 BFGS: 286 17:21:30 -35.996005 0.8098 BFGS: 287 17:21:30 -21.708976 3.4285 BFGS: 288 17:21:30 -35.998259 0.8056 BFGS: 289 17:21:30 -36.000068 0.8022 BFGS: 290 17:21:30 -21.388782 3.4403 BFGS: 291 17:21:30 -21.676991 3.4276 BFGS: 292 17:21:30 -35.928003 0.9192 BFGS: 293 17:21:30 -35.947871 0.8906 BFGS: 294 17:21:30 -21.601833 3.4253 BFGS: 295 17:21:30 -35.966470 0.8614 BFGS: 296 17:21:30 -35.980303 0.8380 BFGS: 297 17:21:30 -21.470847 3.4320 BFGS: 298 17:21:30 -35.996735 0.8082 BFGS: 299 17:21:30 -21.703333 3.4299 BFGS: 300 17:21:30 -35.999097 0.8036 BFGS: 301 17:21:30 -36.000992 0.7999 BFGS: 302 17:21:30 -21.368722 3.4515 BFGS: 303 17:21:30 -21.670139 3.4296 BFGS: 304 17:21:30 -35.925594 0.9263 BFGS: 305 17:21:30 -35.946462 0.8952 BFGS: 306 17:21:30 -21.591120 3.4295 BFGS: 307 17:21:30 -35.965975 0.8636 BFGS: 308 17:21:30 -35.980453 0.8383 BFGS: 309 17:21:30 -21.454153 3.4403 BFGS: 310 17:21:30 -35.997613 0.8061 BFGS: 311 17:21:30 -21.697220 3.4314 BFGS: 312 17:21:30 -36.000073 0.8012 BFGS: 313 17:21:30 -36.002046 0.7972 BFGS: 314 17:21:30 -21.349180 3.4624 BFGS: 315 17:21:30 -21.662996 3.4316 BFGS: 316 17:21:30 -35.923549 0.9325 BFGS: 317 17:21:30 -35.945357 0.8991 BFGS: 318 17:21:30 -21.580377 3.4336 BFGS: 319 17:21:30 -35.965718 0.8651 BFGS: 320 17:21:30 -35.980786 0.8381 BFGS: 321 17:21:30 -21.437896 3.4483 BFGS: 322 17:21:30 -35.998599 0.8037 BFGS: 323 17:21:30 -21.690863 3.4329 BFGS: 324 17:21:30 -36.001143 0.7985 BFGS: 325 17:21:30 -21.729373 3.4345 BFGS: 326 17:21:30 -36.001528 0.7976 BFGS: 327 17:21:30 -36.001839 0.7969 BFGS: 328 17:21:30 -21.258768 3.5182 BFGS: 329 17:21:30 -21.647700 3.4399 BFGS: 330 17:21:30 -35.903015 0.9813 BFGS: 331 17:21:30 -35.931655 0.9343 BFGS: 332 17:21:31 -21.540737 3.4530 BFGS: 333 17:21:31 -35.958023 0.8867 BFGS: 334 17:21:31 -35.977086 0.8493 BFGS: 335 17:21:31 -21.361682 3.4905 BFGS: 336 17:21:31 -35.999294 0.8020 BFGS: 337 17:21:31 -21.674680 3.4393 BFGS: 338 17:21:31 -36.002415 0.7949 BFGS: 339 17:21:31 -21.721923 3.4369 BFGS: 340 17:21:31 -36.002884 0.7937 BFGS: 341 17:21:31 -36.003264 0.7928 BFGS: 342 17:21:31 -21.171954 3.5794 BFGS: 343 17:21:31 -21.628535 3.4491 BFGS: 344 17:21:31 -35.886440 1.0248 BFGS: 345 17:21:31 -35.921546 0.9637 BFGS: 346 17:21:31 -21.497792 3.4771 BFGS: 347 17:21:31 -35.953421 0.9019 BFGS: 348 17:21:31 -35.975939 0.8541 BFGS: 349 17:21:31 -21.287581 3.5387 BFGS: 350 17:21:31 -36.001633 0.7947 BFGS: 351 17:21:31 -21.654043 3.4483 BFGS: 352 17:21:31 -21.720845 3.4404 BFGS: 353 17:21:31 -35.860002 1.0643 BFGS: 354 17:21:31 -35.897375 1.0040 BFGS: 355 17:21:31 -21.586409 3.4620 BFGS: 356 17:21:31 -35.931598 0.9422 BFGS: 357 17:21:31 -35.955658 0.8948 BFGS: 358 17:21:31 -21.369659 3.5153 BFGS: 359 17:21:31 -35.983637 0.8344 BFGS: 360 17:21:31 -36.003610 0.7875 BFGS: 361 17:21:31 -21.174757 3.5822 BFGS: 362 17:21:31 -21.628067 3.4551 BFGS: 363 17:21:31 -35.887883 1.0174 BFGS: 364 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9622 17:22:22 -35.940711 0.9072 BFGS: 9623 17:22:22 -21.564720 3.4480 BFGS: 9624 17:22:22 -35.963149 0.8683 BFGS: 9625 17:22:22 -35.979637 0.8375 BFGS: 9626 17:22:22 -21.410529 3.4698 BFGS: 9627 17:22:22 -35.998979 0.7986 BFGS: 9628 17:22:22 -21.684629 3.4419 BFGS: 9629 17:22:22 -36.001727 0.7928 BFGS: 9630 17:22:22 -21.726269 3.4420 BFGS: 9631 17:22:22 -36.002140 0.7919 BFGS: 9632 17:22:22 -36.002475 0.7912 BFGS: 9633 17:22:22 -21.312787 3.4914 BFGS: 9634 17:22:22 -21.655106 3.4426 BFGS: 9635 17:22:22 -35.916362 0.9459 BFGS: 9636 17:22:22 -35.940596 0.9074 BFGS: 9637 17:22:22 -21.564900 3.4480 BFGS: 9638 17:22:22 -35.963056 0.8685 BFGS: 9639 17:22:22 -35.979559 0.8376 BFGS: 9640 17:22:22 -21.410594 3.4699 BFGS: 9641 17:22:22 -35.998919 0.7987 BFGS: 9642 17:22:22 -21.684843 3.4419 BFGS: 9643 17:22:22 -36.001670 0.7929 BFGS: 9644 17:22:22 -21.726510 3.4420 BFGS: 9645 17:22:22 -36.002083 0.7920 BFGS: 9646 17:22:22 -36.002419 0.7913 BFGS: 9647 17:22:22 -21.312834 3.4914 BFGS: 9648 17:22:22 -21.655305 3.4426 BFGS: 9649 17:22:22 -35.916253 0.9462 BFGS: 9650 17:22:22 -35.940506 0.9076 BFGS: 9651 17:22:22 -21.565042 3.4481 BFGS: 9652 17:22:22 -35.962983 0.8686 BFGS: 9653 17:22:22 -35.979498 0.8378 BFGS: 9654 17:22:22 -21.410646 3.4699 BFGS: 9655 17:22:22 -35.998872 0.7988 BFGS: 9656 17:22:22 -21.685012 3.4420 BFGS: 9657 17:22:22 -36.001625 0.7930 BFGS: 9658 17:22:22 -36.003831 0.7883 BFGS: 9659 17:22:22 -21.307247 3.4929 BFGS: 9660 17:22:22 -21.649528 3.4428 BFGS: 9661 17:22:22 -35.918014 0.9435 BFGS: 9662 17:22:22 -35.942104 0.9049 BFGS: 9663 17:22:22 -21.559576 3.4486 BFGS: 9664 17:22:22 -35.964427 0.8660 BFGS: 9665 17:22:22 -35.980838 0.8351 BFGS: 9666 17:22:22 -21.405757 3.4709 BFGS: 9667 17:22:22 -36.000071 0.7962 BFGS: 9668 17:22:22 -21.680067 3.4421 BFGS: 9669 17:22:22 -36.002798 0.7904 BFGS: 9670 17:22:22 -21.721650 3.4420 BFGS: 9671 17:22:22 -36.003208 0.7896 BFGS: 9672 17:22:22 -36.003540 0.7889 BFGS: 9673 17:22:22 -21.310033 3.4908 BFGS: 9674 17:22:22 -21.651010 3.4425 BFGS: 9675 17:22:22 -35.917988 0.9425 BFGS: 9676 17:22:22 -35.942002 0.9044 BFGS: 9677 17:22:22 -21.561529 3.4477 BFGS: 9678 17:22:22 -35.964253 0.8659 BFGS: 9679 17:22:22 -35.980614 0.8354 BFGS: 9680 17:22:22 -21.408186 3.4692 BFGS: 9681 17:22:22 -35.999800 0.7969 BFGS: 9682 17:22:22 -21.681429 3.4418 BFGS: 9683 17:22:22 -36.002522 0.7911 BFGS: 9684 17:22:22 -21.722876 3.4418 BFGS: 9685 17:22:22 -36.002931 0.7903 BFGS: 9686 17:22:22 -36.003263 0.7896 BFGS: 9687 17:22:22 -21.309898 3.4922 BFGS: 9688 17:22:22 -21.651924 3.4426 BFGS: 9689 17:22:22 -35.917400 0.9446 BFGS: 9690 17:22:22 -35.941524 0.9060 BFGS: 9691 17:22:22 -21.561896 3.4484 BFGS: 9692 17:22:22 -35.963886 0.8671 BFGS: 9693 17:22:22 -35.980323 0.8362 BFGS: 9694 17:22:22 -21.407995 3.4705 BFGS: 9695 17:22:22 -35.999595 0.7972 BFGS: 9696 17:22:22 -21.682086 3.4420 BFGS: 9697 17:22:22 -36.002330 0.7914 BFGS: 9698 17:22:22 -21.723676 3.4420 BFGS: 9699 17:22:22 -36.002741 0.7906 BFGS: 9700 17:22:22 -36.003074 0.7899 BFGS: 9701 17:22:22 -21.311708 3.4908 BFGS: 9702 17:22:22 -21.652886 3.4425 BFGS: 9703 17:22:22 -35.917379 0.9438 BFGS: 9704 17:22:22 -35.941456 0.9056 BFGS: 9705 17:22:22 -21.563208 3.4478 BFGS: 9706 17:22:22 -35.963769 0.8669 BFGS: 9707 17:22:22 -35.980172 0.8363 BFGS: 9708 17:22:22 -21.409629 3.4693 BFGS: 9709 17:22:22 -35.999412 0.7977 BFGS: 9710 17:22:22 -21.683004 3.4418 BFGS: 9711 17:22:22 -36.002143 0.7919 BFGS: 9712 17:22:22 -21.724502 3.4419 BFGS: 9713 17:22:22 -36.002554 0.7910 BFGS: 9714 17:22:22 -36.002887 0.7903 BFGS: 9715 17:22:22 -21.311719 3.4914 BFGS: 9716 17:22:22 -21.653521 3.4426 BFGS: 9717 17:22:22 -35.917000 0.9449 BFGS: 9718 17:22:22 -35.941146 0.9065 BFGS: 9719 17:22:22 -21.563531 3.4481 BFGS: 9720 17:22:22 -35.963526 0.8676 BFGS: 9721 17:22:22 -35.979976 0.8368 BFGS: 9722 17:22:22 -21.409604 3.4699 BFGS: 9723 17:22:22 -35.999269 0.7979 BFGS: 9724 17:22:22 -21.683481 3.4419 BFGS: 9725 17:22:22 -36.002008 0.7922 BFGS: 9726 17:22:22 -21.725065 3.4419 BFGS: 9727 17:22:22 -36.002420 0.7913 BFGS: 9728 17:22:22 -36.002755 0.7906 BFGS: 9729 17:22:22 -21.312425 3.4910 BFGS: 9730 17:22:22 -21.654096 3.4425 BFGS: 9731 17:22:22 -35.916869 0.9449 BFGS: 9732 17:22:23 -35.941018 0.9065 BFGS: 9733 17:22:23 -21.564162 3.4479 BFGS: 9734 17:22:23 -35.963401 0.8678 BFGS: 9735 17:22:23 -35.979852 0.8370 BFGS: 9736 17:22:23 -21.410251 3.4696 BFGS: 9737 17:22:23 -35.999149 0.7982 BFGS: 9738 17:22:23 -21.684003 3.4419 BFGS: 9739 17:22:23 -36.001890 0.7924 BFGS: 9740 17:22:23 -21.725578 3.4419 BFGS: 9741 17:22:23 -36.002302 0.7916 BFGS: 9742 17:22:23 -36.002637 0.7908 BFGS: 9743 17:22:23 -21.312529 3.4913 BFGS: 9744 17:22:23 -21.654513 3.4426 BFGS: 9745 17:22:23 -35.916646 0.9454 BFGS: 9746 17:22:23 -35.940834 0.9070 BFGS: 9747 17:22:23 -21.564438 3.4480 BFGS: 9748 17:22:23 -35.963253 0.8681 BFGS: 9749 17:22:23 -35.979728 0.8373 BFGS: 9750 17:22:23 -21.410341 3.4698 BFGS: 9751 17:22:23 -35.999055 0.7984 BFGS: 9752 17:22:23 -21.684339 3.4419 BFGS: 9753 17:22:23 -36.001800 0.7926 BFGS: 9754 17:22:23 -21.725959 3.4420 BFGS: 9755 17:22:23 -36.002213 0.7917 BFGS: 9756 17:22:23 -36.002548 0.7910 BFGS: 9757 17:22:23 -21.312728 3.4913 BFGS: 9758 17:22:23 -21.654851 3.4426 BFGS: 9759 17:22:23 -35.916501 0.9457 BFGS: 9760 17:22:23 -35.940710 0.9072 BFGS: 9761 17:22:23 -21.564723 3.4480 BFGS: 9762 17:22:23 -35.963148 0.8683 BFGS: 9763 17:22:23 -35.979636 0.8375 BFGS: 9764 17:22:23 -21.410532 3.4698 BFGS: 9765 17:22:23 -35.998979 0.7986 BFGS: 9766 17:22:23 -21.684631 3.4419 BFGS: 9767 17:22:23 -36.001726 0.7928 BFGS: 9768 17:22:23 -21.726271 3.4420 BFGS: 9769 17:22:23 -36.002140 0.7919 BFGS: 9770 17:22:23 -36.002475 0.7912 BFGS: 9771 17:22:23 -21.312795 3.4914 BFGS: 9772 17:22:23 -21.655108 3.4426 BFGS: 9773 17:22:23 -35.916363 0.9459 BFGS: 9774 17:22:23 -35.940596 0.9074 BFGS: 9775 17:22:23 -21.564905 3.4480 BFGS: 9776 17:22:23 -35.963056 0.8685 BFGS: 9777 17:22:23 -35.979559 0.8376 BFGS: 9778 17:22:23 -21.410600 3.4699 BFGS: 9779 17:22:23 -35.998919 0.7987 BFGS: 9780 17:22:23 -21.684846 3.4419 BFGS: 9781 17:22:23 -36.001669 0.7929 BFGS: 9782 17:22:23 -21.726512 3.4420 BFGS: 9783 17:22:23 -36.002083 0.7920 BFGS: 9784 17:22:23 -36.002418 0.7913 BFGS: 9785 17:22:23 -21.312840 3.4914 BFGS: 9786 17:22:23 -21.655308 3.4426 BFGS: 9787 17:22:23 -35.916254 0.9462 BFGS: 9788 17:22:23 -35.940506 0.9076 BFGS: 9789 17:22:23 -21.565046 3.4481 BFGS: 9790 17:22:23 -35.962983 0.8686 BFGS: 9791 17:22:23 -35.979498 0.8378 BFGS: 9792 17:22:23 -21.410651 3.4699 BFGS: 9793 17:22:23 -35.998872 0.7988 BFGS: 9794 17:22:23 -21.685014 3.4420 BFGS: 9795 17:22:23 -36.001624 0.7930 BFGS: 9796 17:22:23 -36.003831 0.7883 BFGS: 9797 17:22:23 -21.307251 3.4929 BFGS: 9798 17:22:23 -21.649530 3.4428 BFGS: 9799 17:22:23 -35.918013 0.9435 BFGS: 9800 17:22:23 -35.942103 0.9049 BFGS: 9801 17:22:23 -21.559579 3.4486 BFGS: 9802 17:22:23 -35.964427 0.8660 BFGS: 9803 17:22:23 -35.980837 0.8351 BFGS: 9804 17:22:23 -21.405759 3.4709 BFGS: 9805 17:22:23 -36.000071 0.7962 BFGS: 9806 17:22:23 -21.680069 3.4421 BFGS: 9807 17:22:23 -36.002798 0.7904 BFGS: 9808 17:22:23 -21.721652 3.4420 BFGS: 9809 17:22:23 -36.003207 0.7896 BFGS: 9810 17:22:23 -36.003540 0.7889 BFGS: 9811 17:22:23 -21.310032 3.4908 BFGS: 9812 17:22:23 -21.651011 3.4425 BFGS: 9813 17:22:23 -35.917987 0.9425 BFGS: 9814 17:22:23 -35.942001 0.9044 BFGS: 9815 17:22:23 -21.561530 3.4477 BFGS: 9816 17:22:23 -35.964252 0.8659 BFGS: 9817 17:22:23 -35.980613 0.8354 BFGS: 9818 17:22:23 -21.408185 3.4692 BFGS: 9819 17:22:23 -35.999799 0.7969 BFGS: 9820 17:22:23 -21.681430 3.4418 BFGS: 9821 17:22:23 -36.002522 0.7911 BFGS: 9822 17:22:23 -21.722878 3.4418 BFGS: 9823 17:22:23 -36.002931 0.7903 BFGS: 9824 17:22:23 -36.003263 0.7896 BFGS: 9825 17:22:23 -21.309901 3.4922 BFGS: 9826 17:22:23 -21.651926 3.4426 BFGS: 9827 17:22:23 -35.917400 0.9446 BFGS: 9828 17:22:23 -35.941524 0.9060 BFGS: 9829 17:22:23 -21.561899 3.4484 BFGS: 9830 17:22:23 -35.963886 0.8671 BFGS: 9831 17:22:23 -35.980322 0.8362 BFGS: 9832 17:22:23 -21.407998 3.4705 BFGS: 9833 17:22:23 -35.999594 0.7972 BFGS: 9834 17:22:23 -21.682088 3.4420 BFGS: 9835 17:22:23 -36.002329 0.7914 BFGS: 9836 17:22:23 -21.723677 3.4420 BFGS: 9837 17:22:23 -36.002740 0.7906 BFGS: 9838 17:22:23 -36.003074 0.7899 BFGS: 9839 17:22:23 -21.311704 3.4908 BFGS: 9840 17:22:23 -21.652887 3.4425 BFGS: 9841 17:22:23 -35.917378 0.9438 BFGS: 9842 17:22:23 -35.941455 0.9056 BFGS: 9843 17:22:23 -21.563207 3.4478 BFGS: 9844 17:22:23 -35.963768 0.8669 BFGS: 9845 17:22:23 -35.980171 0.8363 BFGS: 9846 17:22:23 -21.409626 3.4693 BFGS: 9847 17:22:23 -35.999411 0.7977 BFGS: 9848 17:22:23 -21.683004 3.4418 BFGS: 9849 17:22:23 -36.002143 0.7919 BFGS: 9850 17:22:23 -21.724503 3.4419 BFGS: 9851 17:22:23 -36.002554 0.7910 BFGS: 9852 17:22:23 -36.002887 0.7903 BFGS: 9853 17:22:23 -21.311725 3.4914 BFGS: 9854 17:22:23 -21.653523 3.4426 BFGS: 9855 17:22:23 -35.917001 0.9449 BFGS: 9856 17:22:23 -35.941146 0.9065 BFGS: 9857 17:22:23 -21.563535 3.4481 BFGS: 9858 17:22:23 -35.963526 0.8676 BFGS: 9859 17:22:23 -35.979975 0.8368 BFGS: 9860 17:22:23 -21.409609 3.4699 BFGS: 9861 17:22:23 -35.999269 0.7979 BFGS: 9862 17:22:23 -21.683483 3.4419 BFGS: 9863 17:22:23 -36.002008 0.7922 BFGS: 9864 17:22:23 -21.725067 3.4419 BFGS: 9865 17:22:23 -36.002420 0.7913 BFGS: 9866 17:22:23 -36.002754 0.7906 BFGS: 9867 17:22:23 -21.312424 3.4910 BFGS: 9868 17:22:23 -21.654097 3.4425 BFGS: 9869 17:22:23 -35.916868 0.9449 BFGS: 9870 17:22:23 -35.941017 0.9065 BFGS: 9871 17:22:23 -21.564162 3.4479 BFGS: 9872 17:22:23 -35.963400 0.8678 BFGS: 9873 17:22:23 -35.979851 0.8370 BFGS: 9874 17:22:23 -21.410249 3.4696 BFGS: 9875 17:22:23 -35.999149 0.7982 BFGS: 9876 17:22:23 -21.684004 3.4419 BFGS: 9877 17:22:23 -36.001890 0.7924 BFGS: 9878 17:22:23 -21.725579 3.4419 BFGS: 9879 17:22:23 -36.002302 0.7916 BFGS: 9880 17:22:23 -36.002637 0.7908 BFGS: 9881 17:22:23 -21.312536 3.4913 BFGS: 9882 17:22:23 -21.654515 3.4426 BFGS: 9883 17:22:23 -35.916647 0.9454 BFGS: 9884 17:22:23 -35.940835 0.9070 BFGS: 9885 17:22:23 -21.564442 3.4480 BFGS: 9886 17:22:23 -35.963253 0.8681 BFGS: 9887 17:22:23 -35.979728 0.8373 BFGS: 9888 17:22:23 -21.410347 3.4698 BFGS: 9889 17:22:23 -35.999054 0.7984 BFGS: 9890 17:22:23 -21.684342 3.4419 BFGS: 9891 17:22:23 -36.001799 0.7926 BFGS: 9892 17:22:23 -21.725960 3.4420 BFGS: 9893 17:22:23 -36.002212 0.7917 BFGS: 9894 17:22:23 -36.002547 0.7910 BFGS: 9895 17:22:23 -21.312732 3.4913 BFGS: 9896 17:22:23 -21.654853 3.4426 BFGS: 9897 17:22:23 -35.916501 0.9457 BFGS: 9898 17:22:23 -35.940710 0.9072 BFGS: 9899 17:22:23 -21.564725 3.4480 BFGS: 9900 17:22:23 -35.963148 0.8683 BFGS: 9901 17:22:23 -35.979636 0.8375 BFGS: 9902 17:22:23 -21.410535 3.4698 BFGS: 9903 17:22:23 -35.998978 0.7986 BFGS: 9904 17:22:23 -21.684632 3.4419 BFGS: 9905 17:22:23 -36.001726 0.7928 BFGS: 9906 17:22:23 -21.726272 3.4420 BFGS: 9907 17:22:23 -36.002139 0.7919 BFGS: 9908 17:22:23 -36.002475 0.7912 BFGS: 9909 17:22:23 -21.312803 3.4914 BFGS: 9910 17:22:23 -21.655111 3.4426 BFGS: 9911 17:22:23 -35.916364 0.9459 BFGS: 9912 17:22:23 -35.940596 0.9074 BFGS: 9913 17:22:23 -21.564909 3.4480 BFGS: 9914 17:22:24 -35.963056 0.8685 BFGS: 9915 17:22:24 -35.979559 0.8376 BFGS: 9916 17:22:24 -21.410606 3.4699 BFGS: 9917 17:22:24 -35.998918 0.7987 BFGS: 9918 17:22:24 -21.684849 3.4419 BFGS: 9919 17:22:24 -36.001669 0.7929 BFGS: 9920 17:22:24 -21.726514 3.4420 BFGS: 9921 17:22:24 -36.002082 0.7920 BFGS: 9922 17:22:24 -36.002418 0.7913 BFGS: 9923 17:22:24 -21.312847 3.4914 BFGS: 9924 17:22:24 -21.655311 3.4426 BFGS: 9925 17:22:24 -35.916254 0.9461 BFGS: 9926 17:22:24 -35.940506 0.9076 BFGS: 9927 17:22:24 -21.565050 3.4481 BFGS: 9928 17:22:24 -35.962983 0.8686 BFGS: 9929 17:22:24 -35.979497 0.8378 BFGS: 9930 17:22:24 -21.410656 3.4699 BFGS: 9931 17:22:24 -35.998871 0.7988 BFGS: 9932 17:22:24 -21.685017 3.4420 BFGS: 9933 17:22:24 -36.001624 0.7930 BFGS: 9934 17:22:24 -36.003830 0.7883 BFGS: 9935 17:22:24 -21.307255 3.4929 BFGS: 9936 17:22:24 -21.649532 3.4428 BFGS: 9937 17:22:24 -35.918013 0.9435 BFGS: 9938 17:22:24 -35.942103 0.9049 BFGS: 9939 17:22:24 -21.559582 3.4486 BFGS: 9940 17:22:24 -35.964426 0.8660 BFGS: 9941 17:22:24 -35.980837 0.8351 BFGS: 9942 17:22:24 -21.405762 3.4709 BFGS: 9943 17:22:24 -36.000070 0.7962 BFGS: 9944 17:22:24 -21.680071 3.4421 BFGS: 9945 17:22:24 -36.002797 0.7904 BFGS: 9946 17:22:24 -21.721654 3.4420 BFGS: 9947 17:22:24 -36.003207 0.7896 BFGS: 9948 17:22:24 -36.003539 0.7889 BFGS: 9949 17:22:24 -21.310031 3.4908 BFGS: 9950 17:22:24 -21.651013 3.4425 BFGS: 9951 17:22:24 -35.917986 0.9425 BFGS: 9952 17:22:24 -35.942000 0.9044 BFGS: 9953 17:22:24 -21.561530 3.4477 BFGS: 9954 17:22:24 -35.964251 0.8659 BFGS: 9955 17:22:24 -35.980612 0.8354 BFGS: 9956 17:22:24 -21.408183 3.4692 BFGS: 9957 17:22:24 -35.999799 0.7969 BFGS: 9958 17:22:24 -21.681431 3.4418 BFGS: 9959 17:22:24 -36.002521 0.7911 BFGS: 9960 17:22:24 -21.722879 3.4418 BFGS: 9961 17:22:24 -36.002930 0.7903 BFGS: 9962 17:22:24 -36.003262 0.7896 BFGS: 9963 17:22:24 -21.309905 3.4922 BFGS: 9964 17:22:24 -21.651928 3.4426 BFGS: 9965 17:22:24 -35.917400 0.9446 BFGS: 9966 17:22:24 -35.941524 0.9060 BFGS: 9967 17:22:24 -21.561902 3.4484 BFGS: 9968 17:22:24 -35.963885 0.8671 BFGS: 9969 17:22:24 -35.980322 0.8362 BFGS: 9970 17:22:24 -21.408000 3.4705 BFGS: 9971 17:22:24 -35.999594 0.7972 BFGS: 9972 17:22:24 -21.682089 3.4420 BFGS: 9973 17:22:24 -36.002329 0.7914 BFGS: 9974 17:22:24 -21.723679 3.4420 BFGS: 9975 17:22:24 -36.002740 0.7906 BFGS: 9976 17:22:24 -36.003073 0.7899 BFGS: 9977 17:22:24 -21.311701 3.4908 BFGS: 9978 17:22:24 -21.652888 3.4425 BFGS: 9979 17:22:24 -35.917376 0.9438 BFGS: 9980 17:22:24 -35.941453 0.9056 BFGS: 9981 17:22:24 -21.563205 3.4478 BFGS: 9982 17:22:24 -35.963767 0.8670 BFGS: 9983 17:22:24 -35.980170 0.8363 BFGS: 9984 17:22:24 -21.409622 3.4693 BFGS: 9985 17:22:24 -35.999411 0.7977 BFGS: 9986 17:22:24 -21.683004 3.4418 BFGS: 9987 17:22:24 -36.002143 0.7919 BFGS: 9988 17:22:24 -21.724504 3.4419 BFGS: 9989 17:22:24 -36.002554 0.7910 BFGS: 9990 17:22:24 -36.002887 0.7903 BFGS: 9991 17:22:24 -21.311731 3.4914 BFGS: 9992 17:22:24 -21.653525 3.4426 BFGS: 9993 17:22:24 -35.917001 0.9449 BFGS: 9994 17:22:24 -35.941146 0.9065 BFGS: 9995 17:22:24 -21.563538 3.4481 BFGS: 9996 17:22:24 -35.963526 0.8676 BFGS: 9997 17:22:24 -35.979975 0.8368 BFGS: 9998 17:22:24 -21.409614 3.4699 BFGS: 9999 17:22:24 -35.999268 0.7979 BFGS: 10000 17:22:24 -21.683485 3.4419 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.429449148840902 eV/Angstrom Maximum stress component: 0.11550903663494039 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.17302673e-01 8.17302673e-01 5.73363639e-31] [1.82697327e-01 1.82697327e-01 0.00000000e+00] [1.82697327e-01 8.17302673e-01 2.86681819e-31] [8.17302673e-01 1.82697327e-01 1.30564872e-30] [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([[6.700112470289847, -2.1022306269759117e-33, 1.6037720098632629e-31], [-1.3949579367206871e-33, 6.700112470289844, 2.974579158537848e-16], [-5.247573179236422e-31, 1.7624683502449034e-16, 3.955561443368553]]) forces = [[-2.42944915e+00 -2.42944915e+00 -1.07857724e-16] [ 2.42944915e+00 2.42944915e+00 1.07857724e-16] [ 2.42944915e+00 -2.42944915e+00 -1.07857724e-16] [-2.42944915e+00 2.42944915e+00 1.07857724e-16] [-2.42944915e+00 -2.42944915e+00 -1.07857724e-16] [ 2.42944915e+00 2.42944915e+00 1.07857724e-16] [ 2.42944915e+00 -2.42944915e+00 -1.07857724e-16] [-2.42944915e+00 2.42944915e+00 1.07857724e-16]] stress = [-1.15509037e-01 -1.15509037e-01 -2.04911355e-02 -1.80933019e-17 -1.43763183e-32 -9.39909871e-49] energy per atom = -2.7104356443961457 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0