element(s): ['Si'] AFLOW prototype label: A_hP1_191_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6513', '0.93471127'] model name: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]] ========================================= Step Time Energy fmax BFGS: 0 14:41:51 -3.674572 1.1704 BFGS: 1 14:41:51 -3.711154 0.8813 BFGS: 2 14:41:51 -3.642279 3.8419 BFGS: 3 14:41:51 -3.725952 0.6857 BFGS: 4 14:41:51 -3.733442 0.5418 BFGS: 5 14:41:51 -3.726131 3.0955 BFGS: 6 14:41:51 -3.736897 0.4503 BFGS: 7 14:41:51 -3.738997 0.3849 BFGS: 8 14:41:51 -3.736955 2.9311 BFGS: 9 14:41:51 -3.740304 0.3385 BFGS: 10 14:41:51 -3.799326 2.1069 BFGS: 11 14:41:51 -3.804604 2.0448 BFGS: 12 14:41:51 -3.177273 1.5084 BFGS: 13 14:41:51 -3.706890 1.0289 BFGS: 14 14:41:51 -3.721755 2.9129 BFGS: 15 14:41:51 -3.724627 0.6413 BFGS: 16 14:41:51 -3.732083 0.5438 BFGS: 17 14:41:51 -3.746268 2.5741 BFGS: 18 14:41:51 -3.735739 0.4707 BFGS: 19 14:41:51 -3.738009 0.4139 BFGS: 20 14:41:51 -3.733719 2.8747 BFGS: 21 14:41:51 -3.739679 0.3617 BFGS: 22 14:41:51 -3.802017 2.0639 BFGS: 23 14:41:51 -3.739876 0.3506 BFGS: 24 14:41:51 -3.740025 0.3431 BFGS: 25 14:41:51 -3.774098 2.5766 BFGS: 26 14:41:51 -3.803814 2.0663 BFGS: 27 14:41:51 -3.708720 0.9041 BFGS: 28 14:41:51 -3.721739 0.7401 BFGS: 29 14:41:51 -3.716565 3.3691 BFGS: 30 14:41:51 -3.729890 0.5995 BFGS: 31 14:41:51 -3.734458 0.4971 BFGS: 32 14:41:51 -3.736250 3.0292 BFGS: 33 14:41:51 -3.737207 0.4258 BFGS: 34 14:41:51 -3.739005 0.3712 BFGS: 35 14:41:51 -3.735382 2.9459 BFGS: 36 14:41:51 -3.805465 2.0441 BFGS: 37 14:41:51 -3.687378 1.0284 BFGS: 38 14:41:51 -3.711265 0.8253 BFGS: 39 14:41:51 -3.677250 3.4755 BFGS: 40 14:41:51 -3.725700 0.6523 BFGS: 41 14:41:51 -3.733036 0.5283 BFGS: 42 14:41:51 -3.725304 2.9510 BFGS: 43 14:41:51 -3.736628 0.4487 BFGS: 44 14:41:51 -3.738861 0.3877 BFGS: 45 14:41:51 -3.734030 2.8831 BFGS: 46 14:41:51 -3.740251 0.3417 BFGS: 47 14:41:51 -3.799255 2.1007 BFGS: 48 14:41:51 -3.804811 2.0315 BFGS: 49 14:41:51 -3.673085 1.2149 BFGS: 50 14:41:51 -3.706316 0.8559 BFGS: 51 14:41:51 -3.684670 3.2159 BFGS: 52 14:41:51 -3.723924 0.6689 BFGS: 53 14:41:51 -3.732202 0.5447 BFGS: 54 14:41:51 -3.731807 2.7958 BFGS: 55 14:41:51 -3.736039 0.4655 BFGS: 56 14:41:51 -3.738395 0.4050 BFGS: 57 14:41:51 -3.734612 2.8473 BFGS: 58 14:41:51 -3.739927 0.3560 BFGS: 59 14:41:51 -3.800745 2.0718 BFGS: 60 14:41:51 -3.740108 0.3467 BFGS: 61 14:41:51 -3.740249 0.3396 BFGS: 62 14:41:51 -3.776765 2.5453 BFGS: 63 14:41:51 -3.802822 2.0743 BFGS: 64 14:41:51 -3.714024 0.8484 BFGS: 65 14:41:51 -3.725422 0.6959 BFGS: 66 14:41:51 -3.748997 3.0099 BFGS: 67 14:41:51 -3.731950 0.5698 BFGS: 68 14:41:52 -3.735385 0.4813 BFGS: 69 14:41:52 -3.762420 2.7821 BFGS: 70 14:41:52 -3.737346 0.4216 BFGS: 71 14:41:52 -3.738648 0.3765 BFGS: 72 14:41:52 -3.749514 2.8805 BFGS: 73 14:41:52 -3.808388 2.0267 BFGS: 74 14:41:52 -3.698760 0.9845 BFGS: 75 14:41:52 -3.716137 0.8012 BFGS: 76 14:41:52 -3.678912 3.6999 BFGS: 77 14:41:52 -3.727367 0.6372 BFGS: 78 14:41:52 -3.733516 0.5160 BFGS: 79 14:41:52 -3.726034 3.0979 BFGS: 80 14:41:52 -3.736796 0.4364 BFGS: 81 14:41:52 -3.738882 0.3755 BFGS: 82 14:41:52 -3.734460 2.9486 BFGS: 83 14:41:52 -3.805945 2.0388 BFGS: 84 14:41:52 -3.687975 1.0339 BFGS: 85 14:41:52 -3.711411 0.8295 BFGS: 86 14:41:52 -3.672913 3.5621 BFGS: 87 14:41:52 -3.725651 0.6533 BFGS: 88 14:41:52 -3.732997 0.5267 BFGS: 89 14:41:52 -3.723701 2.9966 BFGS: 90 14:41:52 -3.736622 0.4461 BFGS: 91 14:41:52 -3.738875 0.3847 BFGS: 92 14:41:52 -3.734107 2.8839 BFGS: 93 14:41:52 -3.740260 0.3396 BFGS: 94 14:41:52 -3.799259 2.1039 BFGS: 95 14:41:52 -3.804823 2.0330 BFGS: 96 14:41:52 -3.675448 1.1266 BFGS: 97 14:41:52 -3.706866 0.8523 BFGS: 98 14:41:52 -3.676220 3.3767 BFGS: 99 14:41:52 -3.724019 0.6681 BFGS: 100 14:41:52 -3.732312 0.5397 BFGS: 101 14:41:52 -3.728632 2.8567 BFGS: 102 14:41:52 -3.736166 0.4602 BFGS: 103 14:41:52 -3.738523 0.3998 BFGS: 104 14:41:52 -3.735665 2.8216 BFGS: 105 14:41:52 -3.739998 0.3535 BFGS: 106 14:41:52 -3.800438 2.0730 BFGS: 107 14:41:52 -3.740164 0.3459 BFGS: 108 14:41:52 -3.740298 0.3398 BFGS: 109 14:41:52 -3.764919 2.6905 BFGS: 110 14:41:52 -3.801519 2.0872 BFGS: 111 14:41:52 -3.709922 0.8942 BFGS: 112 14:41:52 -3.723037 0.7317 BFGS: 113 14:41:52 -3.722826 3.3047 BFGS: 114 14:41:52 -3.730959 0.5914 BFGS: 115 14:41:52 -3.735204 0.4898 BFGS: 116 14:41:52 -3.752133 2.8916 BFGS: 117 14:41:52 -3.737450 0.4233 BFGS: 118 14:41:52 -3.738909 0.3729 BFGS: 119 14:41:52 -3.749268 2.8805 BFGS: 120 14:41:52 -3.807297 2.0357 BFGS: 121 14:41:52 -3.700207 0.9780 BFGS: 122 14:41:52 -3.717014 0.7971 BFGS: 123 14:41:52 -3.681771 3.6904 BFGS: 124 14:41:52 -3.727788 0.6349 BFGS: 125 14:41:52 -3.733699 0.5147 BFGS: 126 14:41:52 -3.729269 3.0916 BFGS: 127 14:41:52 -3.736830 0.4357 BFGS: 128 14:41:52 -3.738830 0.3752 BFGS: 129 14:41:52 -3.736387 2.9605 BFGS: 130 14:41:52 -3.806439 2.0402 BFGS: 131 14:41:52 -3.691469 1.0243 BFGS: 132 14:41:52 -3.712812 0.8257 BFGS: 133 14:41:52 -3.670165 3.6676 BFGS: 134 14:41:52 -3.726094 0.6511 BFGS: 135 14:41:52 -3.733125 0.5238 BFGS: 136 14:41:52 -3.722595 3.0639 BFGS: 137 14:41:52 -3.736676 0.4420 BFGS: 138 14:41:52 -3.738899 0.3797 BFGS: 139 14:41:52 -3.733728 2.9202 BFGS: 140 14:41:52 -3.805698 2.0302 BFGS: 141 14:41:52 -3.686000 1.0434 BFGS: 142 14:41:52 -3.710665 0.8348 BFGS: 143 14:41:52 -3.673447 3.5239 BFGS: 144 14:41:52 -3.725372 0.6564 BFGS: 145 14:41:52 -3.732885 0.5288 BFGS: 146 14:41:52 -3.724113 2.9782 BFGS: 147 14:41:52 -3.736556 0.4481 BFGS: 148 14:41:52 -3.738830 0.3867 BFGS: 149 14:41:52 -3.734310 2.8725 BFGS: 150 14:41:52 -3.740228 0.3417 BFGS: 151 14:41:52 -3.799394 2.0989 BFGS: 152 14:41:52 -3.804976 2.0276 BFGS: 153 14:41:52 -3.676031 1.0978 BFGS: 154 14:41:52 -3.707004 0.8547 BFGS: 155 14:41:52 -3.673844 3.4203 BFGS: 156 14:41:52 -3.724016 0.6688 BFGS: 157 14:41:52 -3.732315 0.5389 BFGS: 158 14:41:52 -3.727436 2.8811 BFGS: 159 14:41:52 -3.736189 0.4587 BFGS: 160 14:41:52 -3.738555 0.3981 BFGS: 161 14:41:52 -3.735826 2.8176 BFGS: 162 14:41:52 -3.740018 0.3525 BFGS: 163 14:41:52 -3.800356 2.0737 BFGS: 164 14:41:52 -3.740177 0.3457 BFGS: 165 14:41:52 -3.740308 0.3401 BFGS: 166 14:41:52 -3.755835 2.7877 BFGS: 167 14:41:52 -3.800727 2.0946 BFGS: 168 14:41:52 -3.706261 0.9313 BFGS: 169 14:41:52 -3.720862 0.7608 BFGS: 170 14:41:52 -3.701056 3.5218 BFGS: 171 14:41:52 -3.729925 0.6105 BFGS: 172 14:41:52 -3.734856 0.4995 BFGS: 173 14:41:52 -3.742090 2.9875 BFGS: 174 14:41:52 -3.737410 0.4273 BFGS: 175 14:41:52 -3.739052 0.3721 BFGS: 176 14:41:52 -3.745600 2.9079 BFGS: 177 14:41:52 -3.806337 2.0408 BFGS: 178 14:41:52 -3.699294 0.9857 BFGS: 179 14:41:52 -3.716616 0.8026 BFGS: 180 14:41:52 -3.678126 3.7114 BFGS: 181 14:41:52 -3.727669 0.6384 BFGS: 182 14:41:52 -3.733714 0.5164 BFGS: 183 14:41:52 -3.728432 3.0949 BFGS: 184 14:41:52 -3.736865 0.4367 BFGS: 185 14:41:52 -3.738872 0.3756 BFGS: 186 14:41:52 -3.736806 2.9595 BFGS: 187 14:41:52 -3.806315 2.0399 BFGS: 188 14:41:52 -3.692544 1.0217 BFGS: 189 14:41:52 -3.713304 0.8249 BFGS: 190 14:41:52 -3.669682 3.6932 BFGS: 191 14:41:52 -3.726271 0.6510 BFGS: 192 14:41:52 -3.733184 0.5236 BFGS: 193 14:41:52 -3.722744 3.0818 BFGS: 194 14:41:52 -3.736690 0.4414 BFGS: 195 14:41:52 -3.738893 0.3787 BFGS: 196 14:41:52 -3.733838 2.9355 BFGS: 197 14:41:52 -3.805797 2.0332 BFGS: 198 14:41:52 -3.687558 1.0405 BFGS: 199 14:41:52 -3.711244 0.8342 BFGS: 200 14:41:52 -3.671321 3.5809 BFGS: 201 14:41:52 -3.725542 0.6560 BFGS: 202 14:41:52 -3.732940 0.5276 BFGS: 203 14:41:52 -3.723080 3.0148 BFGS: 204 14:41:52 -3.736589 0.4461 BFGS: 205 14:41:52 -3.738858 0.3840 BFGS: 206 14:41:52 -3.733933 2.8920 BFGS: 207 14:41:52 -3.740251 0.3389 BFGS: 208 14:41:52 -3.799332 2.1057 BFGS: 209 14:41:52 -3.804913 2.0333 BFGS: 210 14:41:52 -3.677496 1.0840 BFGS: 211 14:41:52 -3.707433 0.8564 BFGS: 212 14:41:52 -3.670569 3.4899 BFGS: 213 14:41:52 -3.724099 0.6695 BFGS: 214 14:41:52 -3.732342 0.5379 BFGS: 215 14:41:52 -3.725580 2.9242 BFGS: 216 14:41:52 -3.736230 0.4564 BFGS: 217 14:41:52 -3.738609 0.3949 BFGS: 218 14:41:52 -3.735279 2.8344 BFGS: 219 14:41:52 -3.740064 0.3495 BFGS: 220 14:41:52 -3.800166 2.0806 BFGS: 221 14:41:52 -3.740217 0.3432 BFGS: 222 14:41:52 -3.740345 0.3380 BFGS: 223 14:41:52 -3.747782 2.8609 BFGS: 224 14:41:52 -3.799957 2.1042 BFGS: 225 14:41:52 -3.702022 0.9681 BFGS: 226 14:41:52 -3.718434 0.7884 BFGS: 227 14:41:52 -3.682710 3.6722 BFGS: 228 14:41:52 -3.728714 0.6291 BFGS: 229 14:41:52 -3.734346 0.5104 BFGS: 230 14:41:52 -3.732254 3.0648 BFGS: 231 14:41:52 -3.737245 0.4330 BFGS: 232 14:41:52 -3.739096 0.3736 BFGS: 233 14:41:52 -3.740347 2.9404 BFGS: 234 14:41:52 -3.805629 2.0415 BFGS: 235 14:41:52 -3.696613 1.0034 BFGS: 236 14:41:52 -3.715297 0.8146 BFGS: 237 14:41:52 -3.672140 3.7281 BFGS: 238 14:41:52 -3.727125 0.6458 BFGS: 239 14:41:52 -3.733543 0.5207 BFGS: 240 14:41:52 -3.725220 3.1011 BFGS: 241 14:41:52 -3.736838 0.4393 BFGS: 242 14:41:52 -3.738925 0.3770 BFGS: 243 14:41:52 -3.735481 2.9562 BFGS: 244 14:41:52 -3.805918 2.0375 BFGS: 245 14:41:52 -3.691511 1.0277 BFGS: 246 14:41:52 -3.712880 0.8287 BFGS: 247 14:41:52 -3.669205 3.6765 BFGS: 248 14:41:52 -3.726121 0.6534 BFGS: 249 14:41:52 -3.733143 0.5253 BFGS: 250 14:41:52 -3.722485 3.0734 BFGS: 251 14:41:52 -3.736679 0.4429 BFGS: 252 14:41:52 -3.738896 0.3800 BFGS: 253 14:41:52 -3.733753 2.9313 BFGS: 254 14:41:52 -3.805747 2.0306 BFGS: 255 14:41:52 -3.687554 1.0418 BFGS: 256 14:41:52 -3.711247 0.8355 BFGS: 257 14:41:52 -3.671005 3.5838 BFGS: 258 14:41:52 -3.725537 0.6569 BFGS: 259 14:41:52 -3.732936 0.5282 BFGS: 260 14:41:52 -3.722943 3.0183 BFGS: 261 14:41:52 -3.736587 0.4464 BFGS: 262 14:41:52 -3.738857 0.3842 BFGS: 263 14:41:52 -3.733862 2.8949 BFGS: 264 14:41:52 -3.740250 0.3389 BFGS: 265 14:41:52 -3.799335 2.1058 BFGS: 266 14:41:52 -3.804917 2.0330 BFGS: 267 14:41:52 -3.678060 1.0846 BFGS: 268 14:41:52 -3.707607 0.8575 BFGS: 269 14:41:52 -3.669346 3.5150 BFGS: 270 14:41:52 -3.724130 0.6702 BFGS: 271 14:41:52 -3.732348 0.5380 BFGS: 272 14:41:52 -3.724875 2.9411 BFGS: 273 14:41:52 -3.736240 0.4559 BFGS: 274 14:41:52 -3.738624 0.3939 BFGS: 275 14:41:52 -3.735014 2.8422 BFGS: 276 14:41:52 -3.740078 0.3485 BFGS: 277 14:41:52 -3.800104 2.0830 BFGS: 278 14:41:52 -3.740230 0.3424 BFGS: 279 14:41:52 -3.740356 0.3373 BFGS: 280 14:41:52 -3.744624 2.8843 BFGS: 281 14:41:52 -3.799661 2.1073 BFGS: 282 14:41:52 -3.700040 0.9831 BFGS: 283 14:41:52 -3.717367 0.7992 BFGS: 284 14:41:52 -3.676901 3.7057 BFGS: 285 14:41:52 -3.728201 0.6363 BFGS: 286 14:41:52 -3.734127 0.5149 BFGS: 287 14:41:52 -3.728883 3.0838 BFGS: 288 14:41:52 -3.737164 0.4357 BFGS: 289 14:41:52 -3.739097 0.3749 BFGS: 290 14:41:52 -3.738489 2.9479 BFGS: 291 14:41:52 -3.805419 2.0401 BFGS: 292 14:41:52 -3.695478 1.0105 BFGS: 293 14:41:52 -3.714759 0.8194 BFGS: 294 14:41:52 -3.670429 3.7253 BFGS: 295 14:41:52 -3.726907 0.6488 BFGS: 296 14:41:52 -3.733471 0.5226 BFGS: 297 14:41:52 -3.724250 3.0994 BFGS: 298 14:41:52 -3.736819 0.4407 BFGS: 299 14:41:52 -3.738936 0.3779 BFGS: 300 14:41:52 -3.735071 2.9538 BFGS: 301 14:41:52 -3.805806 2.0358 BFGS: 302 14:41:52 -3.691215 1.0298 BFGS: 303 14:41:52 -3.712762 0.8302 BFGS: 304 14:41:52 -3.668975 3.6724 BFGS: 305 14:41:52 -3.726078 0.6545 BFGS: 306 14:41:52 -3.733131 0.5261 BFGS: 307 14:41:52 -3.722410 3.0718 BFGS: 308 14:41:52 -3.736675 0.4435 BFGS: 309 14:41:52 -3.738896 0.3805 BFGS: 310 14:41:53 -3.733739 2.9313 BFGS: 311 14:41:53 -3.805742 2.0297 BFGS: 312 14:41:53 -3.687764 1.0420 BFGS: 313 14:41:53 -3.711329 0.8359 BFGS: 314 14:41:53 -3.670604 3.5922 BFGS: 315 14:41:53 -3.725560 0.6573 BFGS: 316 14:41:53 -3.732943 0.5284 BFGS: 317 14:41:53 -3.722779 3.0245 BFGS: 318 14:41:53 -3.736589 0.4464 BFGS: 319 14:41:53 -3.738858 0.3839 BFGS: 320 14:41:53 -3.733789 2.8992 BFGS: 321 14:41:53 -3.740252 0.3386 BFGS: 322 14:41:53 -3.799336 2.1067 BFGS: 323 14:41:53 -3.804916 2.0336 BFGS: 324 14:41:53 -3.678584 1.0847 BFGS: 325 14:41:53 -3.707773 0.8582 BFGS: 326 14:41:53 -3.668298 3.5374 BFGS: 327 14:41:53 -3.724165 0.6707 BFGS: 328 14:41:53 -3.732355 0.5379 BFGS: 329 14:41:53 -3.724292 2.9559 BFGS: 330 14:41:53 -3.736249 0.4554 BFGS: 331 14:41:53 -3.738636 0.3931 BFGS: 332 14:41:53 -3.734766 2.8501 BFGS: 333 14:41:53 -3.740090 0.3476 BFGS: 334 14:41:53 -3.800053 2.0854 BFGS: 335 14:41:53 -3.740240 0.3416 BFGS: 336 14:41:53 -3.740366 0.3366 BFGS: 337 14:41:53 -3.742482 2.8974 BFGS: 338 14:41:53 -3.799451 2.1097 BFGS: 339 14:41:53 -3.698405 0.9944 BFGS: 340 14:41:53 -3.716517 0.8070 BFGS: 341 14:41:53 -3.673504 3.7169 BFGS: 342 14:41:53 -3.727798 0.6414 BFGS: 343 14:41:53 -3.733948 0.5182 BFGS: 344 14:41:53 -3.726665 3.0921 BFGS: 345 14:41:53 -3.737090 0.4379 BFGS: 346 14:41:53 -3.739085 0.3762 BFGS: 347 14:41:53 -3.737125 2.9513 BFGS: 348 14:41:53 -3.805315 2.0382 BFGS: 349 14:41:53 -3.694421 1.0166 BFGS: 350 14:41:53 -3.714263 0.8234 BFGS: 351 14:41:53 -3.669343 3.7176 BFGS: 352 14:41:53 -3.726704 0.6513 BFGS: 353 14:41:53 -3.733397 0.5243 BFGS: 354 14:41:53 -3.723508 3.0958 BFGS: 355 14:41:53 -3.736795 0.4419 BFGS: 356 14:41:53 -3.738938 0.3788 BFGS: 357 14:41:53 -3.734677 2.9507 BFGS: 358 14:41:53 -3.805728 2.0338 BFGS: 359 14:41:53 -3.690780 1.0323 BFGS: 360 14:41:53 -3.712581 0.8318 BFGS: 361 14:41:53 -3.668864 3.6647 BFGS: 362 14:41:53 -3.726011 0.6555 BFGS: 363 14:41:53 -3.733109 0.5269 BFGS: 364 14:41:53 -3.722333 3.0680 BFGS: 365 14:41:53 -3.736666 0.4442 BFGS: 366 14:41:53 -3.738894 0.3811 BFGS: 367 14:41:53 -3.733702 2.9294 BFGS: 368 14:41:53 -3.805732 2.0284 BFGS: 369 14:41:53 -3.687755 1.0427 BFGS: 370 14:41:53 -3.711327 0.8366 BFGS: 371 14:41:53 -3.670441 3.5936 BFGS: 372 14:41:53 -3.725555 0.6578 BFGS: 373 14:41:53 -3.732940 0.5287 BFGS: 374 14:41:53 -3.722717 3.0261 BFGS: 375 14:41:53 -3.736588 0.4466 BFGS: 376 14:41:53 -3.738857 0.3841 BFGS: 377 14:41:53 -3.733759 2.9005 BFGS: 378 14:41:53 -3.740251 0.3387 BFGS: 379 14:41:53 -3.799339 2.1067 BFGS: 380 14:41:53 -3.804919 2.0334 BFGS: 381 14:41:53 -3.678894 1.0849 BFGS: 382 14:41:53 -3.707874 0.8588 BFGS: 383 14:41:53 -3.667672 3.5503 BFGS: 384 14:41:53 -3.724185 0.6711 BFGS: 385 14:41:53 -3.732359 0.5380 BFGS: 386 14:41:53 -3.723948 2.9647 BFGS: 387 14:41:53 -3.736253 0.4552 BFGS: 388 14:41:53 -3.738642 0.3926 BFGS: 389 14:41:53 -3.734611 2.8551 BFGS: 390 14:41:53 -3.740096 0.3470 BFGS: 391 14:41:53 -3.800026 2.0868 BFGS: 392 14:41:53 -3.740246 0.3412 BFGS: 393 14:41:53 -3.740371 0.3363 BFGS: 394 14:41:53 -3.741238 2.9035 BFGS: 395 14:41:53 -3.799328 2.1109 BFGS: 396 14:41:53 -3.697324 1.0014 BFGS: 397 14:41:53 -3.715971 0.8117 BFGS: 398 14:41:53 -3.671826 3.7176 BFGS: 399 14:41:53 -3.727545 0.6444 BFGS: 400 14:41:53 -3.733836 0.5202 BFGS: 401 14:41:53 -3.725477 3.0941 BFGS: 402 14:41:53 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-3.786057 2.4715 BFGS: 9842 14:42:31 -3.738408 0.4029 BFGS: 9843 14:42:31 -3.739132 0.3703 BFGS: 9844 14:42:31 -3.787397 2.4458 BFGS: 9845 14:42:31 -3.739594 0.3461 BFGS: 9846 14:42:31 -3.807617 2.0494 BFGS: 9847 14:42:31 -3.739640 0.3436 BFGS: 9848 14:42:31 -3.739679 0.3414 BFGS: 9849 14:42:31 -3.783495 2.4982 BFGS: 9850 14:42:31 -3.806817 2.0637 BFGS: 9851 14:42:31 -3.717114 0.8006 BFGS: 9852 14:42:31 -3.727974 0.6550 BFGS: 9853 14:42:31 -3.766052 2.7847 BFGS: 9854 14:42:31 -3.733839 0.5389 BFGS: 9855 14:42:31 -3.736724 0.4596 BFGS: 9856 14:42:31 -3.780219 2.5571 BFGS: 9857 14:42:31 -3.738132 0.4099 BFGS: 9858 14:42:31 -3.739001 0.3729 BFGS: 9859 14:42:31 -3.782396 2.5184 BFGS: 9860 14:42:31 -3.739554 0.3454 BFGS: 9861 14:42:31 -3.807368 2.0574 BFGS: 9862 14:42:31 -3.739610 0.3425 BFGS: 9863 14:42:31 -3.739657 0.3401 BFGS: 9864 14:42:31 -3.777643 2.5777 BFGS: 9865 14:42:31 -3.806401 2.0737 BFGS: 9866 14:42:31 -3.714139 0.8412 BFGS: 9867 14:42:31 -3.725980 0.6887 BFGS: 9868 14:42:31 -3.751295 2.9797 BFGS: 9869 14:42:32 -3.732723 0.5620 BFGS: 9870 14:42:32 -3.736149 0.4730 BFGS: 9871 14:42:32 -3.772447 2.6629 BFGS: 9872 14:42:32 -3.737829 0.4170 BFGS: 9873 14:42:32 -3.738876 0.3748 BFGS: 9874 14:42:32 -3.775905 2.6058 BFGS: 9875 14:42:32 -3.739540 0.3437 BFGS: 9876 14:42:32 -3.806864 2.0687 BFGS: 9877 14:42:32 -3.739607 0.3405 BFGS: 9878 14:42:32 -3.739663 0.3377 BFGS: 9879 14:42:32 -3.770450 2.6678 BFGS: 9880 14:42:32 -3.805717 2.0868 BFGS: 9881 14:42:32 -3.710805 0.8827 BFGS: 9882 14:42:32 -3.723746 0.7229 BFGS: 9883 14:42:32 -3.732300 3.2094 BFGS: 9884 14:42:32 -3.731460 0.5857 BFGS: 9885 14:42:32 -3.735503 0.4867 BFGS: 9886 14:42:32 -3.762645 2.7858 BFGS: 9887 14:42:32 -3.737506 0.4238 BFGS: 9888 14:42:32 -3.738765 0.3761 BFGS: 9889 14:42:32 -3.767901 2.7050 BFGS: 9890 14:42:32 -3.739560 0.3409 BFGS: 9891 14:42:32 -3.806059 2.0833 BFGS: 9892 14:42:32 -3.809261 2.0250 BFGS: 9893 14:42:32 -3.707244 0.9193 BFGS: 9894 14:42:32 -3.721841 0.7504 BFGS: 9895 14:42:32 -3.722837 3.3272 BFGS: 9896 14:42:32 -3.730490 0.6045 BFGS: 9897 14:42:32 -3.735008 0.4986 BFGS: 9898 14:42:32 -3.759925 2.8213 BFGS: 9899 14:42:32 -3.737213 0.4319 BFGS: 9900 14:42:32 -3.738590 0.3812 BFGS: 9901 14:42:32 -3.766153 2.7275 BFGS: 9902 14:42:32 -3.739451 0.3442 BFGS: 9903 14:42:32 -3.806446 2.0788 BFGS: 9904 14:42:32 -3.739539 0.3403 BFGS: 9905 14:42:32 -3.809382 2.0256 BFGS: 9906 14:42:32 -3.739550 0.3400 BFGS: 9907 14:42:32 -3.739560 0.3397 BFGS: 9908 14:42:32 -3.737834 2.8314 BFGS: 9909 14:42:32 -3.802602 2.1068 BFGS: 9910 14:42:32 -3.677714 1.1984 BFGS: 9911 14:42:32 -3.707886 0.9029 BFGS: 9912 14:42:32 -3.676940 3.4223 BFGS: 9913 14:42:32 -3.724594 0.6678 BFGS: 9914 14:42:32 -3.732745 0.5100 BFGS: 9915 14:42:32 -3.727018 2.9305 BFGS: 9916 14:42:32 -3.736554 0.4213 BFGS: 9917 14:42:32 -3.738873 0.3634 BFGS: 9918 14:42:32 -3.736820 2.8270 BFGS: 9919 14:42:32 -3.805628 2.0609 BFGS: 9920 14:42:32 -3.677053 1.2097 BFGS: 9921 14:42:32 -3.707544 0.9075 BFGS: 9922 14:42:32 -3.677794 3.3949 BFGS: 9923 14:42:32 -3.724499 0.6651 BFGS: 9924 14:42:32 -3.732720 0.5027 BFGS: 9925 14:42:32 -3.727880 2.9068 BFGS: 9926 14:42:32 -3.736537 0.4249 BFGS: 9927 14:42:32 -3.738856 0.3674 BFGS: 9928 14:42:32 -3.737570 2.8060 BFGS: 9929 14:42:32 -3.805822 2.0504 BFGS: 9930 14:42:32 -3.676691 1.2170 BFGS: 9931 14:42:32 -3.707477 0.9080 BFGS: 9932 14:42:32 -3.678987 3.3666 BFGS: 9933 14:42:32 -3.724513 0.6604 BFGS: 9934 14:42:32 -3.732738 0.5041 BFGS: 9935 14:42:32 -3.728765 2.8846 BFGS: 9936 14:42:32 -3.736540 0.4277 BFGS: 9937 14:42:32 -3.738847 0.3708 BFGS: 9938 14:42:32 -3.738286 2.7867 BFGS: 9939 14:42:32 -3.805959 2.0412 BFGS: 9940 14:42:32 -3.676406 1.2224 BFGS: 9941 14:42:32 -3.707431 0.9076 BFGS: 9942 14:42:32 -3.680077 3.3413 BFGS: 9943 14:42:32 -3.724525 0.6557 BFGS: 9944 14:42:32 -3.732748 0.5061 BFGS: 9945 14:42:32 -3.729570 2.8647 BFGS: 9946 14:42:32 -3.736535 0.4304 BFGS: 9947 14:42:32 -3.738831 0.3740 BFGS: 9948 14:42:32 -3.738935 2.7695 BFGS: 9949 14:42:32 -3.806101 2.0326 BFGS: 9950 14:42:32 -3.676182 1.2260 BFGS: 9951 14:42:32 -3.707397 0.9064 BFGS: 9952 14:42:32 -3.681050 3.3190 BFGS: 9953 14:42:32 -3.724532 0.6509 BFGS: 9954 14:42:32 -3.732751 0.5082 BFGS: 9955 14:42:32 -3.730287 2.8472 BFGS: 9956 14:42:32 -3.736524 0.4329 BFGS: 9957 14:42:32 -3.738810 0.3770 BFGS: 9958 14:42:32 -3.739513 2.7543 BFGS: 9959 14:42:32 -3.740189 0.3370 BFGS: 9960 14:42:32 -3.799951 2.0996 BFGS: 9961 14:42:32 -3.805403 2.0349 BFGS: 9962 14:42:32 -3.670996 1.2722 BFGS: 9963 14:42:32 -3.705541 0.9288 BFGS: 9964 14:42:32 -3.676822 3.3445 BFGS: 9965 14:42:32 -3.723791 0.6605 BFGS: 9966 14:42:32 -3.732437 0.5156 BFGS: 9967 14:42:32 -3.730453 2.8355 BFGS: 9968 14:42:32 -3.736336 0.4392 BFGS: 9969 14:42:32 -3.738683 0.3826 BFGS: 9970 14:42:32 -3.739965 2.7407 BFGS: 9971 14:42:32 -3.740091 0.3422 BFGS: 9972 14:42:32 -3.800454 2.0876 BFGS: 9973 14:42:32 -3.740230 0.3378 BFGS: 9974 14:42:32 -3.805214 2.0315 BFGS: 9975 14:42:32 -3.740247 0.3372 BFGS: 9976 14:42:32 -3.740261 0.3367 BFGS: 9977 14:42:32 -3.736838 2.8971 BFGS: 9978 14:42:32 -3.799574 2.1109 BFGS: 9979 14:42:32 -3.689867 1.0389 BFGS: 9980 14:42:32 -3.712496 0.8337 BFGS: 9981 14:42:32 -3.668983 3.6375 BFGS: 9982 14:42:32 -3.726021 0.6568 BFGS: 9983 14:42:32 -3.733147 0.5279 BFGS: 9984 14:42:32 -3.722287 3.0608 BFGS: 9985 14:42:32 -3.736695 0.4451 BFGS: 9986 14:42:32 -3.738917 0.3818 BFGS: 9987 14:42:32 -3.733704 2.9300 BFGS: 9988 14:42:32 -3.805612 2.0271 BFGS: 9989 14:42:32 -3.688985 1.0439 BFGS: 9990 14:42:32 -3.711820 0.8398 BFGS: 9991 14:42:32 -3.667944 3.6425 BFGS: 9992 14:42:32 -3.725709 0.6608 BFGS: 9993 14:42:32 -3.732994 0.5305 BFGS: 9994 14:42:32 -3.722029 3.0597 BFGS: 9995 14:42:32 -3.736608 0.4470 BFGS: 9996 14:42:32 -3.738865 0.3834 BFGS: 9997 14:42:32 -3.733592 2.9278 BFGS: 9998 14:42:32 -3.740251 0.3372 BFGS: 9999 14:42:32 -3.799420 2.1120 BFGS: 10000 14:42:32 -3.804961 2.0361 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.14112920941064538 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[2.543491287542747, 2.8728019033477405e-16, 1.9124592947807158e-32], [-1.2717456437713721, 2.2027280693164184, 1.5226790708628984e-32], [3.0723842969926075e-33, 5.106424894429546e-32, 2.470343806558909]]) forces = [[0. 0. 0.]] stress = [-1.41129209e-01 -1.41129209e-01 -1.20079297e-01 -1.62189471e-34 -4.56473456e-34 1.44907960e-16] energy per atom = -3.8049610324224923 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0