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 17:56:54 -3.674572 1.170356 BFGS: 1 17:56:54 -3.711154 0.881332 BFGS: 2 17:56:54 -3.642279 3.841899 BFGS: 3 17:56:54 -3.725952 0.685658 BFGS: 4 17:56:54 -3.733442 0.541765 BFGS: 5 17:56:54 -3.726131 3.095524 BFGS: 6 17:56:54 -3.736897 0.450290 BFGS: 7 17:56:54 -3.738997 0.384912 BFGS: 8 17:56:54 -3.736955 2.931054 BFGS: 9 17:56:54 -3.740304 0.338453 BFGS: 10 17:56:54 -3.799326 2.106866 BFGS: 11 17:56:54 -3.804604 2.044799 BFGS: 12 17:56:54 -3.177273 1.508449 BFGS: 13 17:56:54 -3.706890 1.028921 BFGS: 14 17:56:54 -3.721755 2.912862 BFGS: 15 17:56:54 -3.724627 0.641284 BFGS: 16 17:56:54 -3.732083 0.543805 BFGS: 17 17:56:54 -3.746268 2.574078 BFGS: 18 17:56:54 -3.735739 0.470689 BFGS: 19 17:56:54 -3.738009 0.413948 BFGS: 20 17:56:54 -3.733719 2.874683 BFGS: 21 17:56:54 -3.739679 0.361675 BFGS: 22 17:56:54 -3.802017 2.063872 BFGS: 23 17:56:54 -3.739876 0.350641 BFGS: 24 17:56:54 -3.740025 0.343138 BFGS: 25 17:56:54 -3.774098 2.576558 BFGS: 26 17:56:54 -3.803814 2.066304 BFGS: 27 17:56:54 -3.708720 0.904078 BFGS: 28 17:56:54 -3.721739 0.740113 BFGS: 29 17:56:54 -3.716565 3.369122 BFGS: 30 17:56:54 -3.729890 0.599466 BFGS: 31 17:56:54 -3.734458 0.497121 BFGS: 32 17:56:54 -3.736250 3.029154 BFGS: 33 17:56:54 -3.737207 0.425788 BFGS: 34 17:56:54 -3.739005 0.371248 BFGS: 35 17:56:54 -3.735382 2.945918 BFGS: 36 17:56:54 -3.805465 2.044070 BFGS: 37 17:56:54 -3.687378 1.028400 BFGS: 38 17:56:54 -3.711265 0.825328 BFGS: 39 17:56:54 -3.677250 3.475510 BFGS: 40 17:56:54 -3.725700 0.652341 BFGS: 41 17:56:54 -3.733036 0.528313 BFGS: 42 17:56:54 -3.725304 2.951037 BFGS: 43 17:56:54 -3.736628 0.448689 BFGS: 44 17:56:54 -3.738861 0.387704 BFGS: 45 17:56:54 -3.734030 2.883133 BFGS: 46 17:56:54 -3.740251 0.341688 BFGS: 47 17:56:54 -3.799255 2.100654 BFGS: 48 17:56:54 -3.804811 2.031469 BFGS: 49 17:56:54 -3.673085 1.214903 BFGS: 50 17:56:54 -3.706316 0.855938 BFGS: 51 17:56:54 -3.684670 3.215898 BFGS: 52 17:56:54 -3.723924 0.668872 BFGS: 53 17:56:54 -3.732202 0.544683 BFGS: 54 17:56:54 -3.731807 2.795761 BFGS: 55 17:56:54 -3.736039 0.465493 BFGS: 56 17:56:54 -3.738395 0.405037 BFGS: 57 17:56:54 -3.734612 2.847255 BFGS: 58 17:56:54 -3.739927 0.356019 BFGS: 59 17:56:54 -3.800745 2.071786 BFGS: 60 17:56:54 -3.740108 0.346693 BFGS: 61 17:56:54 -3.740249 0.339620 BFGS: 62 17:56:54 -3.776765 2.545288 BFGS: 63 17:56:54 -3.802822 2.074252 BFGS: 64 17:56:54 -3.714024 0.848373 BFGS: 65 17:56:54 -3.725422 0.695881 BFGS: 66 17:56:54 -3.748997 3.009923 BFGS: 67 17:56:54 -3.731950 0.569843 BFGS: 68 17:56:54 -3.735385 0.481294 BFGS: 69 17:56:54 -3.762420 2.782097 BFGS: 70 17:56:54 -3.737346 0.421561 BFGS: 71 17:56:54 -3.738648 0.376547 BFGS: 72 17:56:54 -3.749514 2.880491 BFGS: 73 17:56:54 -3.808388 2.026705 BFGS: 74 17:56:54 -3.698760 0.984525 BFGS: 75 17:56:54 -3.716137 0.801237 BFGS: 76 17:56:54 -3.678912 3.699865 BFGS: 77 17:56:54 -3.727367 0.637221 BFGS: 78 17:56:54 -3.733516 0.516038 BFGS: 79 17:56:54 -3.726034 3.097937 BFGS: 80 17:56:54 -3.736796 0.436408 BFGS: 81 17:56:54 -3.738882 0.375533 BFGS: 82 17:56:54 -3.734460 2.948585 BFGS: 83 17:56:54 -3.805945 2.038760 BFGS: 84 17:56:54 -3.687975 1.033918 BFGS: 85 17:56:54 -3.711411 0.829507 BFGS: 86 17:56:54 -3.672913 3.562146 BFGS: 87 17:56:54 -3.725651 0.653345 BFGS: 88 17:56:54 -3.732997 0.526663 BFGS: 89 17:56:54 -3.723701 2.996584 BFGS: 90 17:56:54 -3.736622 0.446090 BFGS: 91 17:56:54 -3.738875 0.384653 BFGS: 92 17:56:54 -3.734107 2.883928 BFGS: 93 17:56:54 -3.740260 0.339609 BFGS: 94 17:56:54 -3.799259 2.103878 BFGS: 95 17:56:54 -3.804823 2.033042 BFGS: 96 17:56:54 -3.675448 1.126600 BFGS: 97 17:56:54 -3.706866 0.852267 BFGS: 98 17:56:54 -3.676220 3.376740 BFGS: 99 17:56:54 -3.724019 0.668138 BFGS: 100 17:56:54 -3.732312 0.539745 BFGS: 101 17:56:54 -3.728632 2.856716 BFGS: 102 17:56:54 -3.736166 0.460153 BFGS: 103 17:56:54 -3.738523 0.399816 BFGS: 104 17:56:54 -3.735665 2.821562 BFGS: 105 17:56:54 -3.739998 0.353483 BFGS: 106 17:56:54 -3.800438 2.073002 BFGS: 107 17:56:54 -3.740164 0.345899 BFGS: 108 17:56:54 -3.740298 0.339783 BFGS: 109 17:56:54 -3.764919 2.690459 BFGS: 110 17:56:54 -3.801519 2.087164 BFGS: 111 17:56:54 -3.709922 0.894159 BFGS: 112 17:56:54 -3.723037 0.731712 BFGS: 113 17:56:54 -3.722826 3.304739 BFGS: 114 17:56:54 -3.730959 0.591430 BFGS: 115 17:56:54 -3.735204 0.489760 BFGS: 116 17:56:54 -3.752133 2.891565 BFGS: 117 17:56:54 -3.737450 0.423314 BFGS: 118 17:56:54 -3.738909 0.372859 BFGS: 119 17:56:54 -3.749268 2.880529 BFGS: 120 17:56:54 -3.807297 2.035715 BFGS: 121 17:56:54 -3.700207 0.977971 BFGS: 122 17:56:54 -3.717014 0.797074 BFGS: 123 17:56:54 -3.681771 3.690372 BFGS: 124 17:56:54 -3.727788 0.634937 BFGS: 125 17:56:54 -3.733699 0.514680 BFGS: 126 17:56:54 -3.729269 3.091597 BFGS: 127 17:56:54 -3.736830 0.435679 BFGS: 128 17:56:54 -3.738830 0.375225 BFGS: 129 17:56:54 -3.736387 2.960479 BFGS: 130 17:56:54 -3.806439 2.040223 BFGS: 131 17:56:54 -3.691469 1.024320 BFGS: 132 17:56:54 -3.712812 0.825659 BFGS: 133 17:56:54 -3.670165 3.667632 BFGS: 134 17:56:54 -3.726094 0.651069 BFGS: 135 17:56:54 -3.733125 0.523769 BFGS: 136 17:56:54 -3.722595 3.063914 BFGS: 137 17:56:54 -3.736676 0.442027 BFGS: 138 17:56:54 -3.738899 0.379655 BFGS: 139 17:56:54 -3.733728 2.920242 BFGS: 140 17:56:54 -3.805698 2.030179 BFGS: 141 17:56:54 -3.686000 1.043351 BFGS: 142 17:56:54 -3.710665 0.834836 BFGS: 143 17:56:54 -3.673447 3.523941 BFGS: 144 17:56:54 -3.725372 0.656396 BFGS: 145 17:56:54 -3.732885 0.528847 BFGS: 146 17:56:55 -3.724113 2.978175 BFGS: 147 17:56:55 -3.736556 0.448129 BFGS: 148 17:56:55 -3.738830 0.386737 BFGS: 149 17:56:55 -3.734310 2.872515 BFGS: 150 17:56:55 -3.740228 0.341668 BFGS: 151 17:56:55 -3.799394 2.098904 BFGS: 152 17:56:55 -3.804976 2.027635 BFGS: 153 17:56:55 -3.676031 1.097766 BFGS: 154 17:56:55 -3.707004 0.854742 BFGS: 155 17:56:55 -3.673844 3.420340 BFGS: 156 17:56:55 -3.724016 0.668830 BFGS: 157 17:56:55 -3.732315 0.538915 BFGS: 158 17:56:55 -3.727436 2.881081 BFGS: 159 17:56:55 -3.736189 0.458708 BFGS: 160 17:56:55 -3.738555 0.398095 BFGS: 161 17:56:55 -3.735826 2.817615 BFGS: 162 17:56:55 -3.740018 0.352547 BFGS: 163 17:56:55 -3.800356 2.073665 BFGS: 164 17:56:55 -3.740177 0.345706 BFGS: 165 17:56:55 -3.740308 0.340067 BFGS: 166 17:56:55 -3.755835 2.787727 BFGS: 167 17:56:55 -3.800727 2.094603 BFGS: 168 17:56:55 -3.706261 0.931257 BFGS: 169 17:56:55 -3.720862 0.760758 BFGS: 170 17:56:55 -3.701056 3.521817 BFGS: 171 17:56:55 -3.729925 0.610464 BFGS: 172 17:56:55 -3.734856 0.499502 BFGS: 173 17:56:55 -3.742090 2.987468 BFGS: 174 17:56:55 -3.737410 0.427275 BFGS: 175 17:56:55 -3.739052 0.372085 BFGS: 176 17:56:55 -3.745600 2.907897 BFGS: 177 17:56:55 -3.806337 2.040820 BFGS: 178 17:56:55 -3.699294 0.985686 BFGS: 179 17:56:55 -3.716616 0.802594 BFGS: 180 17:56:55 -3.678126 3.711372 BFGS: 181 17:56:55 -3.727669 0.638387 BFGS: 182 17:56:55 -3.733714 0.516417 BFGS: 183 17:56:55 -3.728432 3.094889 BFGS: 184 17:56:55 -3.736865 0.436656 BFGS: 185 17:56:55 -3.738872 0.375553 BFGS: 186 17:56:55 -3.736806 2.959540 BFGS: 187 17:56:55 -3.806315 2.039911 BFGS: 188 17:56:55 -3.692544 1.021743 BFGS: 189 17:56:55 -3.713304 0.824929 BFGS: 190 17:56:55 -3.669682 3.693220 BFGS: 191 17:56:55 -3.726271 0.651007 BFGS: 192 17:56:55 -3.733184 0.523580 BFGS: 193 17:56:55 -3.722744 3.081845 BFGS: 194 17:56:55 -3.736690 0.441433 BFGS: 195 17:56:55 -3.738893 0.378691 BFGS: 196 17:56:55 -3.733838 2.935475 BFGS: 197 17:56:55 -3.805797 2.033246 BFGS: 198 17:56:55 -3.687558 1.040468 BFGS: 199 17:56:55 -3.711244 0.834248 BFGS: 200 17:56:55 -3.671321 3.580901 BFGS: 201 17:56:55 -3.725542 0.655975 BFGS: 202 17:56:55 -3.732940 0.527639 BFGS: 203 17:56:55 -3.723080 3.014770 BFGS: 204 17:56:55 -3.736589 0.446072 BFGS: 205 17:56:55 -3.738858 0.384001 BFGS: 206 17:56:55 -3.733933 2.891981 BFGS: 207 17:56:55 -3.740251 0.338874 BFGS: 208 17:56:55 -3.799332 2.105694 BFGS: 209 17:56:55 -3.804913 2.033294 BFGS: 210 17:56:55 -3.677496 1.084005 BFGS: 211 17:56:55 -3.707433 0.856430 BFGS: 212 17:56:55 -3.670569 3.489894 BFGS: 213 17:56:55 -3.724099 0.669498 BFGS: 214 17:56:55 -3.732342 0.537911 BFGS: 215 17:56:55 -3.725580 2.924228 BFGS: 216 17:56:55 -3.736230 0.456436 BFGS: 217 17:56:55 -3.738609 0.394894 BFGS: 218 17:56:55 -3.735279 2.834362 BFGS: 219 17:56:55 -3.740064 0.349510 BFGS: 220 17:56:55 -3.800166 2.080565 BFGS: 221 17:56:55 -3.740217 0.343217 BFGS: 222 17:56:55 -3.740345 0.337962 BFGS: 223 17:56:55 -3.747782 2.860861 BFGS: 224 17:56:55 -3.799957 2.104235 BFGS: 225 17:56:55 -3.702022 0.968110 BFGS: 226 17:56:55 -3.718434 0.788413 BFGS: 227 17:56:55 -3.682710 3.672228 BFGS: 228 17:56:55 -3.728714 0.629092 BFGS: 229 17:56:55 -3.734346 0.510433 BFGS: 230 17:56:55 -3.732254 3.064781 BFGS: 231 17:56:55 -3.737245 0.433029 BFGS: 232 17:56:55 -3.739096 0.373637 BFGS: 233 17:56:55 -3.740347 2.940378 BFGS: 234 17:56:55 -3.805629 2.041535 BFGS: 235 17:56:55 -3.696613 1.003355 BFGS: 236 17:56:55 -3.715297 0.814556 BFGS: 237 17:56:55 -3.672140 3.728082 BFGS: 238 17:56:55 -3.727125 0.645781 BFGS: 239 17:56:55 -3.733543 0.520711 BFGS: 240 17:56:55 -3.725220 3.101067 BFGS: 241 17:56:55 -3.736838 0.439322 BFGS: 242 17:56:55 -3.738925 0.376960 BFGS: 243 17:56:55 -3.735481 2.956214 BFGS: 244 17:56:55 -3.805918 2.037538 BFGS: 245 17:56:55 -3.691511 1.027662 BFGS: 246 17:56:55 -3.712880 0.828687 BFGS: 247 17:56:55 -3.669205 3.676461 BFGS: 248 17:56:55 -3.726121 0.653432 BFGS: 249 17:56:55 -3.733143 0.525327 BFGS: 250 17:56:55 -3.722485 3.073365 BFGS: 251 17:56:55 -3.736679 0.442909 BFGS: 252 17:56:55 -3.738896 0.379976 BFGS: 253 17:56:55 -3.733753 2.931312 BFGS: 254 17:56:55 -3.805747 2.030556 BFGS: 255 17:56:55 -3.687554 1.041822 BFGS: 256 17:56:55 -3.711247 0.835464 BFGS: 257 17:56:55 -3.671005 3.583768 BFGS: 258 17:56:55 -3.725537 0.656885 BFGS: 259 17:56:55 -3.732936 0.528248 BFGS: 260 17:56:55 -3.722943 3.018321 BFGS: 261 17:56:55 -3.736587 0.446429 BFGS: 262 17:56:55 -3.738857 0.384170 BFGS: 263 17:56:55 -3.733862 2.894859 BFGS: 264 17:56:55 -3.740250 0.338926 BFGS: 265 17:56:55 -3.799335 2.105771 BFGS: 266 17:56:55 -3.804917 2.032989 BFGS: 267 17:56:55 -3.678060 1.084559 BFGS: 268 17:56:55 -3.707607 0.857514 BFGS: 269 17:56:55 -3.669346 3.515034 BFGS: 270 17:56:55 -3.724130 0.670204 BFGS: 271 17:56:55 -3.732348 0.537953 BFGS: 272 17:56:55 -3.724875 2.941108 BFGS: 273 17:56:55 -3.736240 0.455904 BFGS: 274 17:56:55 -3.738624 0.393933 BFGS: 275 17:56:55 -3.735014 2.842234 BFGS: 276 17:56:55 -3.740078 0.348514 BFGS: 277 17:56:55 -3.800104 2.082978 BFGS: 278 17:56:55 -3.740230 0.342436 BFGS: 279 17:56:55 -3.740356 0.337333 BFGS: 280 17:56:55 -3.744624 2.884302 BFGS: 281 17:56:55 -3.799661 2.107310 BFGS: 282 17:56:55 -3.700040 0.983150 BFGS: 283 17:56:55 -3.717367 0.799224 BFGS: 284 17:56:55 -3.676901 3.705736 BFGS: 285 17:56:55 -3.728201 0.636304 BFGS: 286 17:56:55 -3.734127 0.514915 BFGS: 287 17:56:55 -3.728883 3.083756 BFGS: 288 17:56:55 -3.737164 0.435747 BFGS: 289 17:56:55 -3.739097 0.374945 BFGS: 290 17:56:55 -3.738489 2.947942 BFGS: 291 17:56:55 -3.805419 2.040055 BFGS: 292 17:56:55 -3.695478 1.010488 BFGS: 293 17:56:55 -3.714759 0.819351 BFGS: 294 17:56:55 -3.670429 3.725301 BFGS: 295 17:56:55 -3.726907 0.648808 BFGS: 296 17:56:55 -3.733471 0.522635 BFGS: 297 17:56:55 -3.724250 3.099433 BFGS: 298 17:56:55 -3.736819 0.440689 BFGS: 299 17:56:55 -3.738936 0.377903 BFGS: 300 17:56:55 -3.735071 2.953830 BFGS: 301 17:56:55 -3.805806 2.035751 BFGS: 302 17:56:55 -3.691215 1.029809 BFGS: 303 17:56:55 -3.712762 0.830214 BFGS: 304 17:56:55 -3.668975 3.672404 BFGS: 305 17:56:55 -3.726078 0.654495 BFGS: 306 17:56:55 -3.733131 0.526101 BFGS: 307 17:56:55 -3.722410 3.071839 BFGS: 308 17:56:55 -3.736675 0.443522 BFGS: 309 17:56:55 -3.738896 0.380465 BFGS: 310 17:56:55 -3.733739 2.931324 BFGS: 311 17:56:55 -3.805742 2.029655 BFGS: 312 17:56:55 -3.687764 1.042004 BFGS: 313 17:56:55 -3.711329 0.835939 BFGS: 314 17:56:55 -3.670604 3.592180 BFGS: 315 17:56:55 -3.725560 0.657288 BFGS: 316 17:56:55 -3.732943 0.528431 BFGS: 317 17:56:55 -3.722779 3.024488 BFGS: 318 17:56:55 -3.736589 0.446387 BFGS: 319 17:56:55 -3.738858 0.383946 BFGS: 320 17:56:55 -3.733789 2.899154 BFGS: 321 17:56:55 -3.740252 0.338608 BFGS: 322 17:56:55 -3.799336 2.106707 BFGS: 323 17:56:55 -3.804916 2.033568 BFGS: 324 17:56:55 -3.678584 1.084691 BFGS: 325 17:56:55 -3.707773 0.858234 BFGS: 326 17:56:55 -3.668298 3.537360 BFGS: 327 17:56:55 -3.724165 0.670713 BFGS: 328 17:56:55 -3.732355 0.537941 BFGS: 329 17:56:55 -3.724292 2.955897 BFGS: 330 17:56:55 -3.736249 0.455403 BFGS: 331 17:56:55 -3.738636 0.393053 BFGS: 332 17:56:55 -3.734766 2.850141 BFGS: 333 17:56:55 -3.740090 0.347554 BFGS: 334 17:56:55 -3.800053 2.085410 BFGS: 335 17:56:55 -3.740240 0.341630 BFGS: 336 17:56:55 -3.740366 0.336641 BFGS: 337 17:56:55 -3.742482 2.897438 BFGS: 338 17:56:55 -3.799451 2.109720 BFGS: 339 17:56:55 -3.698405 0.994421 BFGS: 340 17:56:55 -3.716517 0.807006 BFGS: 341 17:56:55 -3.673504 3.716926 BFGS: 342 17:56:55 -3.727798 0.641412 BFGS: 343 17:56:55 -3.733948 0.518189 BFGS: 344 17:56:56 -3.726665 3.092064 BFGS: 345 17:56:56 -3.737090 0.437880 BFGS: 346 17:56:56 -3.739085 0.376190 BFGS: 347 17:56:56 -3.737125 2.951301 BFGS: 348 17:56:56 -3.805315 2.038223 BFGS: 349 17:56:56 -3.694421 1.016641 BFGS: 350 17:56:56 -3.714263 0.823357 BFGS: 351 17:56:56 -3.669343 3.717567 BFGS: 352 17:56:56 -3.726704 0.651303 BFGS: 353 17:56:56 -3.733397 0.524279 BFGS: 354 17:56:56 -3.723508 3.095755 BFGS: 355 17:56:56 -3.736795 0.441926 BFGS: 356 17:56:56 -3.738938 0.378848 BFGS: 357 17:56:56 -3.734677 2.950691 BFGS: 358 17:56:56 -3.805728 2.033842 BFGS: 359 17:56:56 -3.690780 1.032271 BFGS: 360 17:56:56 -3.712581 0.831810 BFGS: 361 17:56:56 -3.668864 3.664691 BFGS: 362 17:56:56 -3.726011 0.655542 BFGS: 363 17:56:56 -3.733109 0.526885 BFGS: 364 17:56:56 -3.722333 3.068020 BFGS: 365 17:56:56 -3.736666 0.444200 BFGS: 366 17:56:56 -3.738894 0.381075 BFGS: 367 17:56:56 -3.733702 2.929393 BFGS: 368 17:56:56 -3.805732 2.028355 BFGS: 369 17:56:56 -3.687755 1.042690 BFGS: 370 17:56:56 -3.711327 0.836562 BFGS: 371 17:56:56 -3.670441 3.593557 BFGS: 372 17:56:56 -3.725555 0.657756 BFGS: 373 17:56:56 -3.732940 0.528749 BFGS: 374 17:56:56 -3.722717 3.026089 BFGS: 375 17:56:56 -3.736588 0.446584 BFGS: 376 17:56:56 -3.738857 0.384050 BFGS: 377 17:56:56 -3.733759 2.900539 BFGS: 378 17:56:56 -3.740251 0.338650 BFGS: 379 17:56:56 -3.799339 2.106718 BFGS: 380 17:56:56 -3.804919 2.033378 BFGS: 381 17:56:56 -3.678894 1.084881 BFGS: 382 17:56:56 -3.707874 0.858783 BFGS: 383 17:56:56 -3.667672 3.550341 BFGS: 384 17:56:56 -3.724185 0.671129 BFGS: 385 17:56:56 -3.732359 0.538037 BFGS: 386 17:56:56 -3.723948 2.964740 BFGS: 387 17:56:56 -3.736253 0.455188 BFGS: 388 17:56:56 -3.738642 0.392598 BFGS: 389 17:56:56 -3.734611 2.855116 BFGS: 390 17:56:56 -3.740096 0.347030 BFGS: 391 17:56:56 -3.800026 2.086778 BFGS: 392 17:56:56 -3.740246 0.341204 BFGS: 393 17:56:56 -3.740371 0.336285 BFGS: 394 17:56:56 -3.741238 2.903480 BFGS: 395 17:56:56 -3.799328 2.110937 BFGS: 396 17:56:56 -3.697324 1.001396 BFGS: 397 17:56:56 -3.715971 0.811693 BFGS: 398 17:56:56 -3.671826 3.717623 BFGS: 399 17:56:56 -3.727545 0.644447 BFGS: 400 17:56:56 -3.733836 0.520177 BFGS: 401 17:56:56 -3.725477 3.094115 BFGS: 402 17:56:56 -3.737042 0.439253 BFGS: 403 17:56:56 -3.739074 0.377095 BFGS: 404 17:56:56 -3.736359 2.951862 BFGS: 405 17:56:56 -3.805269 2.036702 BFGS: 406 17:56:56 -3.693746 1.020482 BFGS: 407 17:56:56 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17:57:38 -3.666960 3.686475 BFGS: 9682 17:57:38 -3.726019 0.659632 BFGS: 9683 17:57:38 -3.733120 0.529704 BFGS: 9684 17:57:38 -3.722162 3.082756 BFGS: 9685 17:57:38 -3.736665 0.445985 BFGS: 9686 17:57:38 -3.738886 0.381931 BFGS: 9687 17:57:38 -3.734016 2.945020 BFGS: 9688 17:57:38 -3.805845 2.028269 BFGS: 9689 17:57:38 -3.690606 1.038132 BFGS: 9690 17:57:38 -3.712496 0.837344 BFGS: 9691 17:57:38 -3.667050 3.681319 BFGS: 9692 17:57:38 -3.725966 0.659766 BFGS: 9693 17:57:38 -3.733096 0.529737 BFGS: 9694 17:57:38 -3.722117 3.080432 BFGS: 9695 17:57:38 -3.736653 0.446013 BFGS: 9696 17:57:38 -3.738881 0.381981 BFGS: 9697 17:57:38 -3.733937 2.943444 BFGS: 9698 17:57:38 -3.805859 2.028106 BFGS: 9699 17:57:38 -3.690317 1.039174 BFGS: 9700 17:57:38 -3.712369 0.837785 BFGS: 9701 17:57:38 -3.667151 3.675961 BFGS: 9702 17:57:38 -3.725914 0.659892 BFGS: 9703 17:57:38 -3.733073 0.529771 BFGS: 9704 17:57:38 -3.722080 3.077932 BFGS: 9705 17:57:38 -3.736641 0.446049 BFGS: 9706 17:57:38 -3.738875 0.382045 BFGS: 9707 17:57:38 -3.733866 2.941710 BFGS: 9708 17:57:38 -3.805870 2.027893 BFGS: 9709 17:57:38 -3.690031 1.040189 BFGS: 9710 17:57:38 -3.712245 0.838208 BFGS: 9711 17:57:38 -3.667264 3.670419 BFGS: 9712 17:57:38 -3.725864 0.660009 BFGS: 9713 17:57:38 -3.733052 0.529806 BFGS: 9714 17:57:38 -3.722053 3.075265 BFGS: 9715 17:57:38 -3.736631 0.446095 BFGS: 9716 17:57:38 -3.738870 0.382125 BFGS: 9717 17:57:38 -3.733801 2.939825 BFGS: 9718 17:57:38 -3.805879 2.027633 BFGS: 9719 17:57:38 -3.689747 1.041177 BFGS: 9720 17:57:38 -3.712122 0.838611 BFGS: 9721 17:57:38 -3.667388 3.664712 BFGS: 9722 17:57:38 -3.725816 0.660118 BFGS: 9723 17:57:38 -3.733031 0.529842 BFGS: 9724 17:57:38 -3.722034 3.072441 BFGS: 9725 17:57:38 -3.736621 0.446149 BFGS: 9726 17:57:38 -3.738866 0.382219 BFGS: 9727 17:57:38 -3.733745 2.937797 BFGS: 9728 17:57:38 -3.805886 2.027326 BFGS: 9729 17:57:38 -3.689467 1.042135 BFGS: 9730 17:57:38 -3.712002 0.838996 BFGS: 9731 17:57:38 -3.667523 3.658860 BFGS: 9732 17:57:38 -3.725769 0.660219 BFGS: 9733 17:57:38 -3.733012 0.529880 BFGS: 9734 17:57:38 -3.722025 3.069473 BFGS: 9735 17:57:38 -3.736611 0.446211 BFGS: 9736 17:57:38 -3.738862 0.382327 BFGS: 9737 17:57:38 -3.733696 2.935635 BFGS: 9738 17:57:38 -3.805892 2.026974 BFGS: 9739 17:57:38 -3.689190 1.043062 BFGS: 9740 17:57:38 -3.711885 0.839361 BFGS: 9741 17:57:38 -3.667668 3.652882 BFGS: 9742 17:57:38 -3.725723 0.660312 BFGS: 9743 17:57:38 -3.732993 0.529918 BFGS: 9744 17:57:38 -3.722024 3.066371 BFGS: 9745 17:57:38 -3.736603 0.446282 BFGS: 9746 17:57:38 -3.738858 0.382449 BFGS: 9747 17:57:38 -3.733656 2.933349 BFGS: 9748 17:57:38 -3.805897 2.026579 BFGS: 9749 17:57:38 -3.688917 1.043958 BFGS: 9750 17:57:38 -3.711770 0.839707 BFGS: 9751 17:57:38 -3.667823 3.646799 BFGS: 9752 17:57:38 -3.725679 0.660398 BFGS: 9753 17:57:38 -3.732976 0.529959 BFGS: 9754 17:57:38 -3.722033 3.063147 BFGS: 9755 17:57:38 -3.736594 0.446361 BFGS: 9756 17:57:38 -3.738854 0.382584 BFGS: 9757 17:57:38 -3.733623 2.930947 BFGS: 9758 17:57:38 -3.740242 0.336309 BFGS: 9759 17:57:38 -3.799502 2.114175 BFGS: 9760 17:57:38 -3.805046 2.038095 BFGS: 9761 17:57:38 -3.683528 1.080695 BFGS: 9762 17:57:38 -3.709524 0.862018 BFGS: 9763 17:57:38 -3.660322 3.716538 BFGS: 9764 17:57:38 -3.724642 0.675206 BFGS: 9765 17:57:38 -3.732486 0.539439 BFGS: 9766 17:57:38 -3.721030 3.069430 BFGS: 9767 17:57:38 -3.736315 0.453224 BFGS: 9768 17:57:38 -3.738688 0.387684 BFGS: 9769 17:57:38 -3.733315 2.930101 BFGS: 9770 17:57:38 -3.740132 0.340391 BFGS: 9771 17:57:38 -3.800021 2.106232 BFGS: 9772 17:57:38 -3.805678 2.028812 BFGS: 9773 17:57:38 -3.682971 1.082595 BFGS: 9774 17:57:38 -3.709271 0.863103 BFGS: 9775 17:57:38 -3.660496 3.707362 BFGS: 9776 17:57:38 -3.724543 0.675663 BFGS: 9777 17:57:38 -3.732445 0.539697 BFGS: 9778 17:57:38 -3.721064 3.064059 BFGS: 9779 17:57:38 -3.736294 0.453495 BFGS: 9780 17:57:38 -3.738677 0.388016 BFGS: 9781 17:57:38 -3.733296 2.925925 BFGS: 9782 17:57:38 -3.740127 0.340784 BFGS: 9783 17:57:38 -3.800031 2.105133 BFGS: 9784 17:57:38 -3.805703 2.027859 BFGS: 9785 17:57:38 -3.682534 1.083656 BFGS: 9786 17:57:38 -3.709100 0.863344 BFGS: 9787 17:57:38 -3.660910 3.695787 BFGS: 9788 17:57:38 -3.724485 0.675550 BFGS: 9789 17:57:38 -3.732425 0.539587 BFGS: 9790 17:57:38 -3.721159 3.058028 BFGS: 9791 17:57:38 -3.736285 0.453515 BFGS: 9792 17:57:38 -3.738673 0.388180 BFGS: 9793 17:57:38 -3.733306 2.921412 BFGS: 9794 17:57:38 -3.740126 0.341059 BFGS: 9795 17:57:38 -3.800023 2.104221 BFGS: 9796 17:57:38 -3.805704 2.027164 BFGS: 9797 17:57:38 -3.682113 1.084605 BFGS: 9798 17:57:38 -3.708940 0.863503 BFGS: 9799 17:57:38 -3.661348 3.684050 BFGS: 9800 17:57:38 -3.724432 0.675393 BFGS: 9801 17:57:38 -3.732407 0.539459 BFGS: 9802 17:57:38 -3.721274 3.051795 BFGS: 9803 17:57:38 -3.736277 0.453533 BFGS: 9804 17:57:38 -3.738670 0.388355 BFGS: 9805 17:57:38 -3.733334 2.916705 BFGS: 9806 17:57:38 -3.740124 0.341354 BFGS: 9807 17:57:38 -3.800016 2.103244 BFGS: 9808 17:57:38 -3.805704 2.026418 BFGS: 9809 17:57:38 -3.681704 1.085472 BFGS: 9810 17:57:38 -3.708786 0.863613 BFGS: 9811 17:57:38 -3.661797 3.672277 BFGS: 9812 17:57:38 -3.724382 0.675214 BFGS: 9813 17:57:38 -3.732390 0.539327 BFGS: 9814 17:57:38 -3.721407 3.045406 BFGS: 9815 17:57:38 -3.736270 0.453561 BFGS: 9816 17:57:38 -3.738666 0.388548 BFGS: 9817 17:57:38 -3.733380 2.911832 BFGS: 9818 17:57:38 -3.740123 0.341674 BFGS: 9819 17:57:38 -3.800010 2.102196 BFGS: 9820 17:57:38 -3.740269 0.336501 BFGS: 9821 17:57:38 -3.804944 2.036050 BFGS: 9822 17:57:38 -3.805600 2.027187 BFGS: 9823 17:57:38 -3.680520 1.089810 BFGS: 9824 17:57:38 -3.708333 0.865391 BFGS: 9825 17:57:38 -3.661939 3.658728 BFGS: 9826 17:57:38 -3.724212 0.675880 BFGS: 9827 17:57:38 -3.732323 0.539642 BFGS: 9828 17:57:38 -3.721598 3.035253 BFGS: 9829 17:57:38 -3.736235 0.453953 BFGS: 9830 17:57:38 -3.738646 0.389095 BFGS: 9831 17:57:38 -3.733479 2.903625 BFGS: 9832 17:57:38 -3.740110 0.342368 BFGS: 9833 17:57:38 -3.800058 2.100179 BFGS: 9834 17:57:38 -3.740257 0.337208 BFGS: 9835 17:57:38 -3.805007 2.034331 BFGS: 9836 17:57:38 -3.740275 0.336541 BFGS: 9837 17:57:38 -3.805574 2.026855 BFGS: 9838 17:57:38 -3.740277 0.336406 BFGS: 9839 17:57:38 -3.740279 0.336292 BFGS: 9840 17:57:38 -3.790296 2.371582 BFGS: 9841 17:57:38 -3.804071 2.065417 BFGS: 9842 17:57:38 -3.724612 0.680577 BFGS: 9843 17:57:38 -3.732974 0.555223 BFGS: 9844 17:57:39 -3.785663 2.465944 BFGS: 9845 17:57:39 -3.736879 0.466160 BFGS: 9846 17:57:39 -3.738645 0.409818 BFGS: 9847 17:57:39 -3.789780 2.386295 BFGS: 9848 17:57:39 -3.739507 0.374412 BFGS: 9849 17:57:39 -3.740023 0.348701 BFGS: 9850 17:57:39 -3.790444 2.372644 BFGS: 9851 17:57:39 -3.805283 2.041910 BFGS: 9852 17:57:39 -3.724413 0.684328 BFGS: 9853 17:57:39 -3.732781 0.559506 BFGS: 9854 17:57:39 -3.785805 2.466676 BFGS: 9855 17:57:39 -3.736754 0.469509 BFGS: 9856 17:57:39 -3.738549 0.412559 BFGS: 9857 17:57:39 -3.790037 2.385007 BFGS: 9858 17:57:39 -3.739424 0.376806 BFGS: 9859 17:57:39 -3.739947 0.350846 BFGS: 9860 17:57:39 -3.790713 2.371078 BFGS: 9861 17:57:39 -3.805731 2.037298 BFGS: 9862 17:57:39 -3.724249 0.687666 BFGS: 9863 17:57:39 -3.732651 0.562568 BFGS: 9864 17:57:39 -3.785945 2.467282 BFGS: 9865 17:57:39 -3.736654 0.472127 BFGS: 9866 17:57:39 -3.738465 0.414818 BFGS: 9867 17:57:39 -3.790274 2.383939 BFGS: 9868 17:57:39 -3.739348 0.378844 BFGS: 9869 17:57:39 -3.739876 0.352710 BFGS: 9870 17:57:39 -3.790958 2.369831 BFGS: 9871 17:57:39 -3.806151 2.033247 BFGS: 9872 17:57:39 -3.724076 0.691099 BFGS: 9873 17:57:39 -3.732518 0.565673 BFGS: 9874 17:57:39 -3.786046 2.468441 BFGS: 9875 17:57:39 -3.736552 0.474758 BFGS: 9876 17:57:39 -3.738381 0.417062 BFGS: 9877 17:57:39 -3.790483 2.383262 BFGS: 9878 17:57:39 -3.739272 0.380851 BFGS: 9879 17:57:39 -3.739805 0.354528 BFGS: 9880 17:57:39 -3.791177 2.368942 BFGS: 9881 17:57:39 -3.806560 2.029329 BFGS: 9882 17:57:39 -3.723894 0.694637 BFGS: 9883 17:57:39 -3.732379 0.568849 BFGS: 9884 17:57:39 -3.786107 2.470174 BFGS: 9885 17:57:39 -3.736449 0.477418 BFGS: 9886 17:57:39 -3.738296 0.419302 BFGS: 9887 17:57:39 -3.790663 2.382979 BFGS: 9888 17:57:39 -3.739196 0.382832 BFGS: 9889 17:57:39 -3.739736 0.356306 BFGS: 9890 17:57:39 -3.791369 2.368411 BFGS: 9891 17:57:39 -3.740076 0.336704 BFGS: 9892 17:57:39 -3.805443 2.062260 BFGS: 9893 17:57:39 -3.806751 2.030572 BFGS: 9894 17:57:39 -3.722899 0.708408 BFGS: 9895 17:57:39 -3.731937 0.577845 BFGS: 9896 17:57:39 -3.785418 2.484465 BFGS: 9897 17:57:39 -3.736213 0.483571 BFGS: 9898 17:57:39 -3.738151 0.423564 BFGS: 9899 17:57:39 -3.790486 2.388415 BFGS: 9900 17:57:39 -3.739089 0.386085 BFGS: 9901 17:57:39 -3.739650 0.358824 BFGS: 9902 17:57:39 -3.791258 2.372618 BFGS: 9903 17:57:39 -3.740004 0.338706 BFGS: 9904 17:57:39 -3.805824 2.058514 BFGS: 9905 17:57:39 -3.807176 2.026004 BFGS: 9906 17:57:39 -3.722486 0.715264 BFGS: 9907 17:57:39 -3.731665 0.583597 BFGS: 9908 17:57:39 -3.784871 2.495771 BFGS: 9909 17:57:39 -3.736043 0.487865 BFGS: 9910 17:57:39 -3.738035 0.426710 BFGS: 9911 17:57:39 -3.790295 2.393897 BFGS: 9912 17:57:39 -3.738998 0.388538 BFGS: 9913 17:57:39 -3.739575 0.360738 BFGS: 9914 17:57:39 -3.791120 2.377151 BFGS: 9915 17:57:39 -3.739939 0.340222 BFGS: 9916 17:57:39 -3.806159 2.055737 BFGS: 9917 17:57:39 -3.739976 0.338015 BFGS: 9918 17:57:39 -3.807364 2.027022 BFGS: 9919 17:57:39 -3.739980 0.337770 BFGS: 9920 17:57:39 -3.739984 0.337560 BFGS: 9921 17:57:39 -3.785074 2.464826 BFGS: 9922 17:57:39 -3.805389 2.069439 BFGS: 9923 17:57:39 -3.719323 0.766146 BFGS: 9924 17:57:39 -3.729561 0.625283 BFGS: 9925 17:57:39 -3.772368 2.684453 BFGS: 9926 17:57:39 -3.734877 0.516339 BFGS: 9927 17:57:39 -3.737431 0.443479 BFGS: 9928 17:57:39 -3.782846 2.507633 BFGS: 9929 17:57:39 -3.738674 0.397890 BFGS: 9930 17:57:39 -3.739434 0.364113 BFGS: 9931 17:57:39 -3.784580 2.476092 BFGS: 9932 17:57:39 -3.739913 0.339191 BFGS: 9933 17:57:39 -3.805735 2.066897 BFGS: 9934 17:57:39 -3.807622 2.026153 BFGS: 9935 17:57:39 -3.717600 0.787123 BFGS: 9936 17:57:39 -3.728662 0.641165 BFGS: 9937 17:57:39 -3.770161 2.720238 BFGS: 9938 17:57:39 -3.734431 0.526890 BFGS: 9939 17:57:39 -3.737186 0.450371 BFGS: 9940 17:57:39 -3.782232 2.519180 BFGS: 9941 17:57:39 -3.738509 0.402888 BFGS: 9942 17:57:39 -3.739314 0.367751 BFGS: 9943 17:57:39 -3.784190 2.484014 BFGS: 9944 17:57:39 -3.739820 0.341929 BFGS: 9945 17:57:39 -3.806184 2.062097 BFGS: 9946 17:57:39 -3.739871 0.339161 BFGS: 9947 17:57:39 -3.807885 2.025582 BFGS: 9948 17:57:39 -3.739877 0.338866 BFGS: 9949 17:57:39 -3.739882 0.338614 BFGS: 9950 17:57:39 -3.770271 2.660193 BFGS: 9951 17:57:39 -3.804656 2.085176 BFGS: 9952 17:57:39 -3.711843 0.868992 BFGS: 9953 17:57:39 -3.724549 0.711040 BFGS: 9954 17:57:39 -3.734980 3.168735 BFGS: 9955 17:57:39 -3.732073 0.575902 BFGS: 9956 17:57:39 -3.735987 0.478952 BFGS: 9957 17:57:39 -3.763366 2.766791 BFGS: 9958 17:57:39 -3.737914 0.417651 BFGS: 9959 17:57:39 -3.739120 0.371124 BFGS: 9960 17:57:39 -3.768520 2.687720 BFGS: 9961 17:57:39 -3.808090 2.025061 BFGS: 9962 17:57:39 -3.711273 0.875757 BFGS: 9963 17:57:39 -3.724047 0.718663 BFGS: 9964 17:57:39 -3.733009 3.194568 BFGS: 9965 17:57:39 -3.731786 0.581432 BFGS: 9966 17:57:39 -3.735813 0.482780 BFGS: 9967 17:57:39 -3.762695 2.777071 BFGS: 9968 17:57:39 -3.737793 0.420408 BFGS: 9969 17:57:39 -3.739032 0.373067 BFGS: 9970 17:57:39 -3.768091 2.694727 BFGS: 9971 17:57:39 -3.739806 0.338442 BFGS: 9972 17:57:39 -3.804898 2.087831 BFGS: 9973 17:57:39 -3.808000 2.030582 BFGS: 9974 17:57:39 -3.708381 0.905688 BFGS: 9975 17:57:39 -3.722677 0.738777 BFGS: 9976 17:57:39 -3.726361 3.279658 BFGS: 9977 17:57:39 -3.731088 0.595230 BFGS: 9978 17:57:39 -3.735451 0.491595 BFGS: 9979 17:57:39 -3.761045 2.799702 BFGS: 9980 17:57:39 -3.737570 0.426528 BFGS: 9981 17:57:39 -3.738890 0.377204 BFGS: 9982 17:57:39 -3.767084 2.708607 BFGS: 9983 17:57:39 -3.739708 0.341314 BFGS: 9984 17:57:39 -3.805309 2.083393 BFGS: 9985 17:57:39 -3.739791 0.337459 BFGS: 9986 17:57:39 -3.808105 2.032018 BFGS: 9987 17:57:39 -3.808476 2.025150 BFGS: 9988 17:57:39 -3.707485 0.915487 BFGS: 9989 17:57:39 -3.722129 0.746581 BFGS: 9990 17:57:39 -3.722843 3.321851 BFGS: 9991 17:57:39 -3.730771 0.600874 BFGS: 9992 17:57:39 -3.735269 0.495283 BFGS: 9993 17:57:39 -3.759676 2.817503 BFGS: 9994 17:57:39 -3.737455 0.428937 BFGS: 9995 17:57:39 -3.738816 0.378601 BFGS: 9996 17:57:39 -3.766075 2.721845 BFGS: 9997 17:57:39 -3.739659 0.342007 BFGS: 9998 17:57:39 -3.805465 2.083152 BFGS: 9999 17:57:39 -3.739745 0.338073 BFGS: 10000 17:57:39 -3.808340 2.030766 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.14047871201891826 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[2.5436357158176777, 8.616907574940902e-16, -1.158028999956977e-34], [-1.2718178579088388, 2.2028531478715245, -4.3269607318306856e-33], [3.5355883926800957e-32, 1.1848862292695636e-31, 2.4751695412057977]]) forces = [[0. 0. 0.]] stress = [-1.40478712e-01 -1.40478712e-01 -1.13491333e-01 -5.63858833e-34 -4.45160680e-34 1.27489479e-16] energy per atom = -3.808339982037338 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0