element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 15:35:19 201.028137 132.617217 BFGS: 1 15:35:19 136.387569 86.573431 BFGS: 2 15:35:19 112.417663 72.822078 BFGS: 3 15:35:19 98.336368 65.639900 BFGS: 4 15:35:19 86.542817 58.853116 BFGS: 5 15:35:19 75.992473 51.816634 BFGS: 6 15:35:19 66.672623 44.748759 BFGS: 7 15:35:19 59.764200 38.954551 BFGS: 8 15:35:19 54.707175 34.388119 BFGS: 9 15:35:19 50.960480 30.815755 BFGS: 10 15:35:19 48.116264 27.997336 BFGS: 11 15:35:19 45.892372 25.739029 BFGS: 12 15:35:19 44.099040 23.896473 BFGS: 13 15:35:19 42.609572 22.365513 BFGS: 14 15:35:19 41.338827 21.072058 BFGS: 15 15:35:19 40.228861 19.962671 BFGS: 16 15:35:19 39.239785 18.997061 BFGS: 17 15:35:19 38.343494 18.146103 BFGS: 18 15:35:19 37.519938 17.387986 BFGS: 19 15:35:19 36.754569 16.706121 BFGS: 20 15:35:19 36.036652 16.087706 BFGS: 21 15:35:19 35.358139 15.522719 BFGS: 22 15:35:19 34.712903 15.003205 BFGS: 23 15:35:19 34.096212 14.522774 BFGS: 24 15:35:19 33.504360 14.076227 BFGS: 25 15:35:19 32.934405 13.659294 BFGS: 26 15:35:19 32.383987 13.268430 BFGS: 27 15:35:19 31.851185 12.900666 BFGS: 28 15:35:19 31.334420 12.553496 BFGS: 29 15:35:19 30.832380 12.224791 BFGS: 30 15:35:19 30.343951 11.912735 BFGS: 31 15:35:19 29.868218 11.615810 BFGS: 32 15:35:19 29.404375 11.332644 BFGS: 33 15:35:19 28.951725 11.062048 BFGS: 34 15:35:19 28.509660 10.802976 BFGS: 35 15:35:19 28.077648 10.554512 BFGS: 36 15:35:19 27.655216 10.315847 BFGS: 37 15:35:19 27.241940 10.110692 BFGS: 38 15:35:19 26.837441 9.928912 BFGS: 39 15:35:19 26.441373 9.751033 BFGS: 40 15:35:19 26.053424 9.576937 BFGS: 41 15:35:19 25.673306 9.406514 BFGS: 42 15:35:19 25.300754 9.239662 BFGS: 43 15:35:19 24.935521 9.076287 BFGS: 44 15:35:19 24.577381 8.916298 BFGS: 45 15:35:19 24.226118 8.759609 BFGS: 46 15:35:19 23.881534 8.606137 BFGS: 47 15:35:19 23.543439 8.455805 BFGS: 48 15:35:19 23.211656 8.308536 BFGS: 49 15:35:19 22.886016 8.164257 BFGS: 50 15:35:19 22.566359 8.022894 BFGS: 51 15:35:19 22.252525 7.884353 BFGS: 52 15:35:19 21.944368 7.748616 BFGS: 53 15:35:19 21.641750 7.615615 BFGS: 54 15:35:19 21.344537 7.485288 BFGS: 55 15:35:19 21.052594 7.357373 BFGS: 56 15:35:19 20.765787 7.231932 BFGS: 57 15:35:20 20.484005 7.108993 BFGS: 58 15:35:20 20.207132 6.988500 BFGS: 59 15:35:20 19.935057 6.870395 BFGS: 60 15:35:20 19.667674 6.754625 BFGS: 61 15:35:20 19.404880 6.641136 BFGS: 62 15:35:20 19.146574 6.529877 BFGS: 63 15:35:20 18.892661 6.420796 BFGS: 64 15:35:20 18.643047 6.313845 BFGS: 65 15:35:20 18.397643 6.208976 BFGS: 66 15:35:20 18.156359 6.106141 BFGS: 67 15:35:20 17.919112 6.005282 BFGS: 68 15:35:20 17.685811 5.906350 BFGS: 69 15:35:20 17.456375 5.809328 BFGS: 70 15:35:20 17.230725 5.714173 BFGS: 71 15:35:20 17.008788 5.620844 BFGS: 72 15:35:20 16.790488 5.529301 BFGS: 73 15:35:20 16.575755 5.439503 BFGS: 74 15:35:20 16.364520 5.351412 BFGS: 75 15:35:20 16.156714 5.264991 BFGS: 76 15:35:20 15.952273 5.180202 BFGS: 77 15:35:20 15.751131 5.097011 BFGS: 78 15:35:20 15.553227 5.015383 BFGS: 79 15:35:20 15.358500 4.935283 BFGS: 80 15:35:20 15.166890 4.856678 BFGS: 81 15:35:20 14.978341 4.779537 BFGS: 82 15:35:20 14.792794 4.703827 BFGS: 83 15:35:20 14.610197 4.629518 BFGS: 84 15:35:20 14.430494 4.556580 BFGS: 85 15:35:20 14.253628 4.485113 BFGS: 86 15:35:20 14.079522 4.415086 BFGS: 87 15:35:20 13.908133 4.346350 BFGS: 88 15:35:20 13.739411 4.278878 BFGS: 89 15:35:20 13.573309 4.212642 BFGS: 90 15:35:20 13.409779 4.147637 BFGS: 91 15:35:20 13.248751 4.084119 BFGS: 92 15:35:20 13.090175 4.021768 BFGS: 93 15:35:20 12.934005 3.960500 BFGS: 94 15:35:20 12.780192 3.900309 BFGS: 95 15:35:20 12.628692 3.841218 BFGS: 96 15:35:20 12.479464 3.783204 BFGS: 97 15:35:20 12.332468 3.726243 BFGS: 98 15:35:20 12.187665 3.670315 BFGS: 99 15:35:20 12.045017 3.615398 BFGS: 100 15:35:20 11.904487 3.561470 BFGS: 101 15:35:20 11.766038 3.508511 BFGS: 102 15:35:20 11.629634 3.456502 BFGS: 103 15:35:20 11.495242 3.405422 BFGS: 104 15:35:20 11.362825 3.355253 BFGS: 105 15:35:20 11.232335 3.305980 BFGS: 106 15:35:20 11.103735 3.257590 BFGS: 107 15:35:20 10.976992 3.210066 BFGS: 108 15:35:20 10.852076 3.163391 BFGS: 109 15:35:20 10.728955 3.117546 BFGS: 110 15:35:20 10.607590 3.072515 BFGS: 111 15:35:20 10.487912 3.028287 BFGS: 112 15:35:20 10.369898 2.984852 BFGS: 113 15:35:20 10.253518 2.942192 BFGS: 114 15:35:20 10.138745 2.900294 BFGS: 115 15:35:20 10.025551 2.859140 BFGS: 116 15:35:20 9.913910 2.818715 BFGS: 117 15:35:20 9.803796 2.779006 BFGS: 118 15:35:20 9.695181 2.739997 BFGS: 119 15:35:20 9.588043 2.701674 BFGS: 120 15:35:20 9.482355 2.664023 BFGS: 121 15:35:20 9.378094 2.627031 BFGS: 122 15:35:20 9.275230 2.590685 BFGS: 123 15:35:20 9.173731 2.554973 BFGS: 124 15:35:20 9.073574 2.519882 BFGS: 125 15:35:20 8.974737 2.485400 BFGS: 126 15:35:20 8.877199 2.451515 BFGS: 127 15:35:20 8.780938 2.418215 BFGS: 128 15:35:20 8.685935 2.385488 BFGS: 129 15:35:20 8.592169 2.353323 BFGS: 130 15:35:20 8.499620 2.321710 BFGS: 131 15:35:20 8.408268 2.290636 BFGS: 132 15:35:20 8.318096 2.260092 BFGS: 133 15:35:20 8.229083 2.230067 BFGS: 134 15:35:20 8.141213 2.200551 BFGS: 135 15:35:20 8.054467 2.171535 BFGS: 136 15:35:20 7.968827 2.143008 BFGS: 137 15:35:20 7.884277 2.114961 BFGS: 138 15:35:20 7.800799 2.087384 BFGS: 139 15:35:20 7.718378 2.060270 BFGS: 140 15:35:20 7.636997 2.033608 BFGS: 141 15:35:20 7.556640 2.007391 BFGS: 142 15:35:20 7.477291 1.981572 BFGS: 143 15:35:20 7.398929 1.955923 BFGS: 144 15:35:20 7.321531 1.930695 BFGS: 145 15:35:20 7.245085 1.905880 BFGS: 146 15:35:20 7.169575 1.881470 BFGS: 147 15:35:20 7.094988 1.857458 BFGS: 148 15:35:20 7.021310 1.833836 BFGS: 149 15:35:20 6.948526 1.810596 BFGS: 150 15:35:20 6.876625 1.787732 BFGS: 151 15:35:20 6.805592 1.765236 BFGS: 152 15:35:20 6.735415 1.743102 BFGS: 153 15:35:20 6.666081 1.721322 BFGS: 154 15:35:20 6.597579 1.699891 BFGS: 155 15:35:20 6.529895 1.678801 BFGS: 156 15:35:20 6.463019 1.658047 BFGS: 157 15:35:20 6.396939 1.637623 BFGS: 158 15:35:20 6.331642 1.617521 BFGS: 159 15:35:20 6.267118 1.597737 BFGS: 160 15:35:20 6.203357 1.578264 BFGS: 161 15:35:20 6.140346 1.559097 BFGS: 162 15:35:20 6.078077 1.540230 BFGS: 163 15:35:20 6.016537 1.521658 BFGS: 164 15:35:20 5.955717 1.503376 BFGS: 165 15:35:20 5.895608 1.485378 BFGS: 166 15:35:21 5.836198 1.467658 BFGS: 167 15:35:21 5.777479 1.450213 BFGS: 168 15:35:21 5.719441 1.433037 BFGS: 169 15:35:21 5.662075 1.416126 BFGS: 170 15:35:21 5.605371 1.399474 BFGS: 171 15:35:21 5.549321 1.383077 BFGS: 172 15:35:21 5.493916 1.366931 BFGS: 173 15:35:21 5.439147 1.351030 BFGS: 174 15:35:21 5.385005 1.335372 BFGS: 175 15:35:21 5.331483 1.319950 BFGS: 176 15:35:21 5.278572 1.304762 BFGS: 177 15:35:21 5.226263 1.289804 BFGS: 178 15:35:21 5.174550 1.275070 BFGS: 179 15:35:21 5.123424 1.260558 BFGS: 180 15:35:21 5.072878 1.246263 BFGS: 181 15:35:21 5.022904 1.232182 BFGS: 182 15:35:21 4.973494 1.218310 BFGS: 183 15:35:21 4.924642 1.204645 BFGS: 184 15:35:21 4.876340 1.191183 BFGS: 185 15:35:21 4.828581 1.177920 BFGS: 186 15:35:21 4.781359 1.164852 BFGS: 187 15:35:21 4.734666 1.151978 BFGS: 188 15:35:21 4.688496 1.139292 BFGS: 189 15:35:21 4.642843 1.126792 BFGS: 190 15:35:21 4.597699 1.114475 BFGS: 191 15:35:21 4.553059 1.102338 BFGS: 192 15:35:21 4.508917 1.090378 BFGS: 193 15:35:21 4.465265 1.078591 BFGS: 194 15:35:21 4.422099 1.066975 BFGS: 195 15:35:21 4.379411 1.055527 BFGS: 196 15:35:21 4.337198 1.044244 BFGS: 197 15:35:21 4.295451 1.033123 BFGS: 198 15:35:21 4.254167 1.022162 BFGS: 199 15:35:21 4.213339 1.011357 BFGS: 200 15:35:21 4.172962 1.000708 BFGS: 201 15:35:21 4.133031 0.990209 BFGS: 202 15:35:21 4.093540 0.979861 BFGS: 203 15:35:21 4.054483 0.969659 BFGS: 204 15:35:21 4.015857 0.959601 BFGS: 205 15:35:21 3.977656 0.949685 BFGS: 206 15:35:21 3.939874 0.939909 BFGS: 207 15:35:21 3.902508 0.930271 BFGS: 208 15:35:21 3.865552 0.920767 BFGS: 209 15:35:21 3.829001 0.911397 BFGS: 210 15:35:21 3.792851 0.902157 BFGS: 211 15:35:21 3.757097 0.893046 BFGS: 212 15:35:21 3.721735 0.884062 BFGS: 213 15:35:21 3.686760 0.875202 BFGS: 214 15:35:21 3.652167 0.866465 BFGS: 215 15:35:21 3.617954 0.857848 BFGS: 216 15:35:21 3.584114 0.849350 BFGS: 217 15:35:21 3.550644 0.840969 BFGS: 218 15:35:21 3.517541 0.832703 BFGS: 219 15:35:21 3.484799 0.824549 BFGS: 220 15:35:21 3.452415 0.816507 BFGS: 221 15:35:21 3.420385 0.808575 BFGS: 222 15:35:21 3.388705 0.800750 BFGS: 223 15:35:21 3.357370 0.793031 BFGS: 224 15:35:21 3.326379 0.785417 BFGS: 225 15:35:21 3.295726 0.777905 BFGS: 226 15:35:21 3.265408 0.770507 BFGS: 227 15:35:21 3.235421 0.763902 BFGS: 228 15:35:21 3.205762 0.757380 BFGS: 229 15:35:21 3.176427 0.750940 BFGS: 230 15:35:21 3.147413 0.744580 BFGS: 231 15:35:21 3.118717 0.738299 BFGS: 232 15:35:21 3.090335 0.732095 BFGS: 233 15:35:21 3.062263 0.725967 BFGS: 234 15:35:21 3.034499 0.719915 BFGS: 235 15:35:21 3.007038 0.713937 BFGS: 236 15:35:21 2.979879 0.708031 BFGS: 237 15:35:21 2.953018 0.702196 BFGS: 238 15:35:21 2.926452 0.696432 BFGS: 239 15:35:21 2.900177 0.690737 BFGS: 240 15:35:21 2.874191 0.685110 BFGS: 241 15:35:21 2.848491 0.679550 BFGS: 242 15:35:21 2.823074 0.674056 BFGS: 243 15:35:21 2.797936 0.668626 BFGS: 244 15:35:21 2.773076 0.663261 BFGS: 245 15:35:21 2.748486 0.657958 BFGS: 246 15:35:21 2.724158 0.652717 BFGS: 247 15:35:21 2.700079 0.648160 BFGS: 248 15:35:21 2.676232 0.643734 BFGS: 249 15:35:21 2.652613 0.639367 BFGS: 250 15:35:21 2.629221 0.635058 BFGS: 251 15:35:21 2.606053 0.630806 BFGS: 252 15:35:21 2.583108 0.626611 BFGS: 253 15:35:21 2.560382 0.622470 BFGS: 254 15:35:21 2.537873 0.618384 BFGS: 255 15:35:21 2.515580 0.614352 BFGS: 256 15:35:21 2.493500 0.610372 BFGS: 257 15:35:21 2.471630 0.606444 BFGS: 258 15:35:21 2.449970 0.602566 BFGS: 259 15:35:21 2.428516 0.598739 BFGS: 260 15:35:21 2.407267 0.594960 BFGS: 261 15:35:21 2.386220 0.591231 BFGS: 262 15:35:21 2.365373 0.587549 BFGS: 263 15:35:21 2.344726 0.583913 BFGS: 264 15:35:21 2.324275 0.580324 BFGS: 265 15:35:21 2.304018 0.576780 BFGS: 266 15:35:21 2.283954 0.573281 BFGS: 267 15:35:21 2.264081 0.569826 BFGS: 268 15:35:21 2.244398 0.566414 BFGS: 269 15:35:21 2.224899 0.562768 BFGS: 270 15:35:21 2.205583 0.559137 BFGS: 271 15:35:21 2.186446 0.555548 BFGS: 272 15:35:21 2.167488 0.552001 BFGS: 273 15:35:21 2.148707 0.548495 BFGS: 274 15:35:21 2.130100 0.545030 BFGS: 275 15:35:21 2.111667 0.541605 BFGS: 276 15:35:21 2.093405 0.538219 BFGS: 277 15:35:21 2.075314 0.534871 BFGS: 278 15:35:22 2.057391 0.531562 BFGS: 279 15:35:22 2.039635 0.528290 BFGS: 280 15:35:22 2.022045 0.525055 BFGS: 281 15:35:22 2.004618 0.521856 BFGS: 282 15:35:22 1.987354 0.518693 BFGS: 283 15:35:22 1.970251 0.515565 BFGS: 284 15:35:22 1.953307 0.512471 BFGS: 285 15:35:22 1.936521 0.509412 BFGS: 286 15:35:22 1.919892 0.506386 BFGS: 287 15:35:22 1.903418 0.503394 BFGS: 288 15:35:22 1.887097 0.500434 BFGS: 289 15:35:22 1.870929 0.497506 BFGS: 290 15:35:22 1.854912 0.494609 BFGS: 291 15:35:22 1.839045 0.491743 BFGS: 292 15:35:22 1.823327 0.488908 BFGS: 293 15:35:22 1.807755 0.486103 BFGS: 294 15:35:22 1.792329 0.483328 BFGS: 295 15:35:22 1.777048 0.480582 BFGS: 296 15:35:22 1.761910 0.477864 BFGS: 297 15:35:22 1.746914 0.475175 BFGS: 298 15:35:22 1.732059 0.472514 BFGS: 299 15:35:22 1.717335 0.468894 BFGS: 300 15:35:22 1.702736 0.465296 BFGS: 301 15:35:22 1.688261 0.461732 BFGS: 302 15:35:22 1.673908 0.458200 BFGS: 303 15:35:22 1.659677 0.454700 BFGS: 304 15:35:22 1.645566 0.451232 BFGS: 305 15:35:22 1.631575 0.447794 BFGS: 306 15:35:22 1.617703 0.444388 BFGS: 307 15:35:22 1.603948 0.441012 BFGS: 308 15:35:22 1.590309 0.437665 BFGS: 309 15:35:22 1.576786 0.434348 BFGS: 310 15:35:22 1.563377 0.431060 BFGS: 311 15:35:22 1.550081 0.427801 BFGS: 312 15:35:22 1.536899 0.424569 BFGS: 313 15:35:22 1.523828 0.421365 BFGS: 314 15:35:22 1.510867 0.418189 BFGS: 315 15:35:22 1.498016 0.415039 BFGS: 316 15:35:22 1.485275 0.411916 BFGS: 317 15:35:22 1.472641 0.408819 BFGS: 318 15:35:22 1.460114 0.405748 BFGS: 319 15:35:22 1.447693 0.402703 BFGS: 320 15:35:22 1.435378 0.399682 BFGS: 321 15:35:22 1.423167 0.396686 BFGS: 322 15:35:22 1.411060 0.393715 BFGS: 323 15:35:22 1.399055 0.390767 BFGS: 324 15:35:22 1.387153 0.387843 BFGS: 325 15:35:22 1.375352 0.384942 BFGS: 326 15:35:22 1.363651 0.382065 BFGS: 327 15:35:22 1.352050 0.379210 BFGS: 328 15:35:22 1.340547 0.376378 BFGS: 329 15:35:22 1.329143 0.373567 BFGS: 330 15:35:22 1.317835 0.370779 BFGS: 331 15:35:22 1.306624 0.368011 BFGS: 332 15:35:22 1.295509 0.365266 BFGS: 333 15:35:22 1.284489 0.362540 BFGS: 334 15:35:22 1.273564 0.359836 BFGS: 335 15:35:22 1.262731 0.357152 BFGS: 336 15:35:22 1.251992 0.354488 BFGS: 337 15:35:22 1.241345 0.351844 BFGS: 338 15:35:22 1.230789 0.349219 BFGS: 339 15:35:22 1.220324 0.346614 BFGS: 340 15:35:22 1.209949 0.344027 BFGS: 341 15:35:22 1.199663 0.341459 BFGS: 342 15:35:22 1.189466 0.338910 BFGS: 343 15:35:22 1.179357 0.336379 BFGS: 344 15:35:22 1.169336 0.333867 BFGS: 345 15:35:22 1.159401 0.331372 BFGS: 346 15:35:22 1.149553 0.328894 BFGS: 347 15:35:22 1.139790 0.326434 BFGS: 348 15:35:22 1.130111 0.323991 BFGS: 349 15:35:22 1.120518 0.321565 BFGS: 350 15:35:22 1.111007 0.319155 BFGS: 351 15:35:22 1.101580 0.316762 BFGS: 352 15:35:22 1.092235 0.314386 BFGS: 353 15:35:22 1.082973 0.312025 BFGS: 354 15:35:22 1.073791 0.309680 BFGS: 355 15:35:22 1.064690 0.307351 BFGS: 356 15:35:22 1.055669 0.305037 BFGS: 357 15:35:22 1.046728 0.302739 BFGS: 358 15:35:22 1.037866 0.300456 BFGS: 359 15:35:22 1.029082 0.298187 BFGS: 360 15:35:22 1.020377 0.295933 BFGS: 361 15:35:22 1.011748 0.293694 BFGS: 362 15:35:22 1.003197 0.291469 BFGS: 363 15:35:22 0.994722 0.289258 BFGS: 364 15:35:22 0.986322 0.287062 BFGS: 365 15:35:22 0.977998 0.284879 BFGS: 366 15:35:22 0.969741 0.282709 BFGS: 367 15:35:22 0.961548 0.280554 BFGS: 368 15:35:22 0.953420 0.278412 BFGS: 369 15:35:22 0.945356 0.276283 BFGS: 370 15:35:22 0.937351 0.274167 BFGS: 371 15:35:22 0.929404 0.272064 BFGS: 372 15:35:22 0.921512 0.269974 BFGS: 373 15:35:22 0.913677 0.267897 BFGS: 374 15:35:22 0.905897 0.265832 BFGS: 375 15:35:22 0.898172 0.263780 BFGS: 376 15:35:22 0.890502 0.261740 BFGS: 377 15:35:22 0.882887 0.259712 BFGS: 378 15:35:22 0.875325 0.257695 BFGS: 379 15:35:22 0.867817 0.255691 BFGS: 380 15:35:22 0.860362 0.253698 BFGS: 381 15:35:22 0.852960 0.251717 BFGS: 382 15:35:22 0.845610 0.249747 BFGS: 383 15:35:22 0.838312 0.247789 BFGS: 384 15:35:22 0.831066 0.245842 BFGS: 385 15:35:22 0.823871 0.243906 BFGS: 386 15:35:22 0.816728 0.241980 BFGS: 387 15:35:22 0.809635 0.240066 BFGS: 388 15:35:22 0.802592 0.238162 BFGS: 389 15:35:22 0.795599 0.236268 BFGS: 390 15:35:22 0.788656 0.234386 BFGS: 391 15:35:22 0.781761 0.232513 BFGS: 392 15:35:22 0.774916 0.230651 BFGS: 393 15:35:22 0.768120 0.228798 BFGS: 394 15:35:22 0.761371 0.226956 BFGS: 395 15:35:22 0.754671 0.225124 BFGS: 396 15:35:22 0.748018 0.223301 BFGS: 397 15:35:22 0.741412 0.221488 BFGS: 398 15:35:22 0.734854 0.219685 BFGS: 399 15:35:22 0.728342 0.217891 BFGS: 400 15:35:22 0.721876 0.216107 BFGS: 401 15:35:22 0.715457 0.214331 BFGS: 402 15:35:22 0.709083 0.212565 BFGS: 403 15:35:22 0.702754 0.210939 BFGS: 404 15:35:22 0.696471 0.209674 BFGS: 405 15:35:22 0.690233 0.208416 BFGS: 406 15:35:22 0.684039 0.207166 BFGS: 407 15:35:22 0.677889 0.205923 BFGS: 408 15:35:22 0.671783 0.204689 BFGS: 409 15:35:22 0.665721 0.203461 BFGS: 410 15:35:22 0.659703 0.202241 BFGS: 411 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15:35:23 0.291676 0.121900 BFGS: 493 15:35:23 0.288491 0.121109 BFGS: 494 15:35:23 0.285333 0.120320 BFGS: 495 15:35:23 0.282202 0.119535 BFGS: 496 15:35:23 0.279097 0.118754 BFGS: 497 15:35:23 0.276019 0.117976 BFGS: 498 15:35:23 0.272967 0.117201 BFGS: 499 15:35:23 0.269941 0.116430 BFGS: 500 15:35:23 0.266941 0.115663 BFGS: 501 15:35:23 0.263967 0.114898 BFGS: 502 15:35:23 0.261018 0.114137 BFGS: 503 15:35:23 0.258096 0.113379 BFGS: 504 15:35:23 0.255198 0.112625 BFGS: 505 15:35:23 0.252326 0.111874 BFGS: 506 15:35:23 0.249479 0.111125 BFGS: 507 15:35:23 0.246657 0.110381 BFGS: 508 15:35:23 0.243860 0.109639 BFGS: 509 15:35:23 0.241088 0.108900 BFGS: 510 15:35:23 0.238341 0.108165 BFGS: 511 15:35:23 0.235618 0.107432 BFGS: 512 15:35:23 0.232920 0.106703 BFGS: 513 15:35:23 0.230245 0.105977 BFGS: 514 15:35:23 0.227595 0.105254 BFGS: 515 15:35:23 0.224969 0.104534 BFGS: 516 15:35:23 0.222367 0.103816 BFGS: 517 15:35:23 0.219789 0.103102 BFGS: 518 15:35:23 0.217235 0.102391 BFGS: 519 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15:35:23 0.154854 0.083581 BFGS: 547 15:35:23 0.152937 0.082946 BFGS: 548 15:35:23 0.151040 0.082313 BFGS: 549 15:35:23 0.149164 0.081682 BFGS: 550 15:35:23 0.147307 0.081054 BFGS: 551 15:35:23 0.145471 0.080429 BFGS: 552 15:35:23 0.143654 0.079805 BFGS: 553 15:35:23 0.141858 0.079184 BFGS: 554 15:35:23 0.140081 0.078565 BFGS: 555 15:35:23 0.138324 0.077949 BFGS: 556 15:35:23 0.136586 0.077334 BFGS: 557 15:35:23 0.134868 0.076722 BFGS: 558 15:35:23 0.133169 0.076112 BFGS: 559 15:35:23 0.131490 0.075504 BFGS: 560 15:35:23 0.129829 0.074898 BFGS: 561 15:35:23 0.128188 0.074295 BFGS: 562 15:35:23 0.126565 0.073693 BFGS: 563 15:35:23 0.124962 0.073094 BFGS: 564 15:35:23 0.123377 0.072497 BFGS: 565 15:35:23 0.121811 0.071902 BFGS: 566 15:35:23 0.120264 0.071309 BFGS: 567 15:35:23 0.118735 0.070718 BFGS: 568 15:35:23 0.117224 0.070129 BFGS: 569 15:35:23 0.115732 0.069542 BFGS: 570 15:35:23 0.114258 0.068957 BFGS: 571 15:35:23 0.112802 0.068374 BFGS: 572 15:35:23 0.111364 0.067793 BFGS: 573 15:35:23 0.109944 0.067214 BFGS: 574 15:35:23 0.108541 0.066638 BFGS: 575 15:35:23 0.107157 0.066063 BFGS: 576 15:35:23 0.105790 0.065489 BFGS: 577 15:35:23 0.104441 0.064918 BFGS: 578 15:35:23 0.103109 0.064349 BFGS: 579 15:35:23 0.101795 0.063782 BFGS: 580 15:35:23 0.100497 0.063216 BFGS: 581 15:35:23 0.099217 0.062653 BFGS: 582 15:35:23 0.097955 0.062091 BFGS: 583 15:35:23 0.096709 0.061531 BFGS: 584 15:35:23 0.095480 0.060973 BFGS: 585 15:35:23 0.094268 0.060416 BFGS: 586 15:35:23 0.093072 0.059862 BFGS: 587 15:35:23 0.091893 0.059309 BFGS: 588 15:35:23 0.090731 0.058758 BFGS: 589 15:35:23 0.089585 0.058209 BFGS: 590 15:35:23 0.088452 0.057722 BFGS: 591 15:35:23 0.087328 0.057237 BFGS: 592 15:35:23 0.086212 0.056754 BFGS: 593 15:35:23 0.085105 0.056273 BFGS: 594 15:35:23 0.084007 0.055794 BFGS: 595 15:35:23 0.082918 0.055316 BFGS: 596 15:35:23 0.081837 0.054840 BFGS: 597 15:35:23 0.080765 0.054365 BFGS: 598 15:35:23 0.079702 0.053893 BFGS: 599 15:35:23 0.078647 0.053422 BFGS: 600 15:35:23 0.077601 0.052953 BFGS: 601 15:35:23 0.076564 0.052485 BFGS: 602 15:35:23 0.075535 0.052019 BFGS: 603 15:35:23 0.074514 0.051555 BFGS: 604 15:35:23 0.073502 0.051092 BFGS: 605 15:35:23 0.072498 0.050631 BFGS: 606 15:35:23 0.071503 0.050172 BFGS: 607 15:35:23 0.070516 0.049714 BFGS: 608 15:35:23 0.069537 0.049258 BFGS: 609 15:35:23 0.068567 0.048803 BFGS: 610 15:35:23 0.067605 0.048350 BFGS: 611 15:35:23 0.066651 0.047898 BFGS: 612 15:35:23 0.065706 0.047449 BFGS: 613 15:35:23 0.064768 0.047000 BFGS: 614 15:35:23 0.063839 0.046553 BFGS: 615 15:35:23 0.062918 0.046108 BFGS: 616 15:35:23 0.062005 0.045664 BFGS: 617 15:35:23 0.061100 0.045222 BFGS: 618 15:35:23 0.060204 0.044781 BFGS: 619 15:35:23 0.059315 0.044342 BFGS: 620 15:35:23 0.058434 0.043905 BFGS: 621 15:35:23 0.057561 0.043468 BFGS: 622 15:35:23 0.056696 0.043034 BFGS: 623 15:35:23 0.055839 0.042600 BFGS: 624 15:35:23 0.054990 0.042169 BFGS: 625 15:35:23 0.054149 0.041738 BFGS: 626 15:35:23 0.053316 0.041309 BFGS: 627 15:35:23 0.052490 0.040882 BFGS: 628 15:35:23 0.051672 0.040456 BFGS: 629 15:35:23 0.050862 0.040031 BFGS: 630 15:35:23 0.050060 0.039608 BFGS: 631 15:35:23 0.049265 0.039186 BFGS: 632 15:35:23 0.048478 0.038766 BFGS: 633 15:35:23 0.047699 0.038347 BFGS: 634 15:35:23 0.046927 0.037930 BFGS: 635 15:35:23 0.046163 0.037513 BFGS: 636 15:35:23 0.045407 0.037199 BFGS: 637 15:35:23 0.044658 0.036928 BFGS: 638 15:35:23 0.043916 0.036657 BFGS: 639 15:35:23 0.043183 0.036388 BFGS: 640 15:35:23 0.042456 0.036119 BFGS: 641 15:35:23 0.041737 0.035852 BFGS: 642 15:35:23 0.041026 0.035585 BFGS: 643 15:35:23 0.040321 0.035320 BFGS: 644 15:35:23 0.039625 0.035056 BFGS: 645 15:35:23 0.038935 0.034792 BFGS: 646 15:35:23 0.038253 0.034530 BFGS: 647 15:35:23 0.037578 0.034268 BFGS: 648 15:35:23 0.036911 0.034008 BFGS: 649 15:35:24 0.036250 0.033748 BFGS: 650 15:35:24 0.035597 0.033490 BFGS: 651 15:35:24 0.034952 0.033232 BFGS: 652 15:35:24 0.034313 0.032976 BFGS: 653 15:35:24 0.033682 0.032720 BFGS: 654 15:35:24 0.033057 0.032466 BFGS: 655 15:35:24 0.032440 0.032212 BFGS: 656 15:35:24 0.031830 0.031959 BFGS: 657 15:35:24 0.031227 0.031708 BFGS: 658 15:35:24 0.030631 0.031457 BFGS: 659 15:35:24 0.030042 0.031207 BFGS: 660 15:35:24 0.029460 0.030958 BFGS: 661 15:35:24 0.028885 0.030710 BFGS: 662 15:35:24 0.028317 0.030463 BFGS: 663 15:35:24 0.027756 0.030217 BFGS: 664 15:35:24 0.027202 0.029972 BFGS: 665 15:35:24 0.026654 0.029727 BFGS: 666 15:35:24 0.026114 0.029484 BFGS: 667 15:35:24 0.025581 0.029242 BFGS: 668 15:35:24 0.025054 0.029000 BFGS: 669 15:35:24 0.024534 0.028760 BFGS: 670 15:35:24 0.024021 0.028520 BFGS: 671 15:35:24 0.023515 0.028281 BFGS: 672 15:35:24 0.023015 0.028044 BFGS: 673 15:35:24 0.022522 0.027807 BFGS: 674 15:35:24 0.022036 0.027571 BFGS: 675 15:35:24 0.021556 0.027336 BFGS: 676 15:35:24 0.021084 0.027102 BFGS: 677 15:35:24 0.020617 0.026869 BFGS: 678 15:35:24 0.020158 0.026637 BFGS: 679 15:35:24 0.019705 0.026405 BFGS: 680 15:35:24 0.019258 0.026175 BFGS: 681 15:35:24 0.018818 0.025945 BFGS: 682 15:35:24 0.018385 0.025717 BFGS: 683 15:35:24 0.017958 0.025489 BFGS: 684 15:35:24 0.017538 0.025263 BFGS: 685 15:35:24 0.017124 0.025037 BFGS: 686 15:35:24 0.016717 0.024812 BFGS: 687 15:35:24 0.016316 0.024588 BFGS: 688 15:35:24 0.015921 0.024365 BFGS: 689 15:35:24 0.015533 0.024143 BFGS: 690 15:35:24 0.015151 0.023922 BFGS: 691 15:35:24 0.014776 0.023702 BFGS: 692 15:35:24 0.014407 0.023483 BFGS: 693 15:35:24 0.014044 0.023265 BFGS: 694 15:35:24 0.013688 0.023047 BFGS: 695 15:35:24 0.013338 0.022831 BFGS: 696 15:35:24 0.012993 0.022551 BFGS: 697 15:35:24 0.012654 0.022236 BFGS: 698 15:35:24 0.012320 0.021921 BFGS: 699 15:35:24 0.011990 0.021608 BFGS: 700 15:35:24 0.011665 0.021295 BFGS: 701 15:35:24 0.011345 0.020982 BFGS: 702 15:35:24 0.011029 0.020671 BFGS: 703 15:35:24 0.010718 0.020361 BFGS: 704 15:35:24 0.010412 0.020051 BFGS: 705 15:35:24 0.010111 0.019742 BFGS: 706 15:35:24 0.009815 0.019434 BFGS: 707 15:35:24 0.009523 0.019127 BFGS: 708 15:35:24 0.009235 0.018820 BFGS: 709 15:35:24 0.008953 0.018515 BFGS: 710 15:35:24 0.008675 0.018210 BFGS: 711 15:35:24 0.008401 0.017906 BFGS: 712 15:35:24 0.008133 0.017602 BFGS: 713 15:35:24 0.007869 0.017300 BFGS: 714 15:35:24 0.007609 0.016998 BFGS: 715 15:35:24 0.007354 0.016697 BFGS: 716 15:35:24 0.007104 0.016397 BFGS: 717 15:35:24 0.006858 0.016098 BFGS: 718 15:35:24 0.006617 0.015799 BFGS: 719 15:35:24 0.006380 0.015501 BFGS: 720 15:35:24 0.006148 0.015204 BFGS: 721 15:35:24 0.005920 0.014907 BFGS: 722 15:35:24 0.005697 0.014612 BFGS: 723 15:35:24 0.005478 0.014317 BFGS: 724 15:35:24 0.005264 0.014023 BFGS: 725 15:35:24 0.005054 0.013729 BFGS: 726 15:35:24 0.004848 0.013437 BFGS: 727 15:35:24 0.004647 0.013145 BFGS: 728 15:35:24 0.004451 0.012853 BFGS: 729 15:35:24 0.004259 0.012563 BFGS: 730 15:35:24 0.004071 0.012273 BFGS: 731 15:35:24 0.003888 0.011984 BFGS: 732 15:35:24 0.003709 0.011696 BFGS: 733 15:35:24 0.003534 0.011408 BFGS: 734 15:35:24 0.003364 0.011121 BFGS: 735 15:35:24 0.003198 0.010835 BFGS: 736 15:35:24 0.003037 0.010549 BFGS: 737 15:35:24 0.002879 0.010264 BFGS: 738 15:35:24 0.002726 0.009980 BFGS: 739 15:35:24 0.002578 0.009697 BFGS: 740 15:35:24 0.002433 0.009414 BFGS: 741 15:35:24 0.002293 0.009132 BFGS: 742 15:35:24 0.002158 0.008851 BFGS: 743 15:35:24 0.002026 0.008570 BFGS: 744 15:35:24 0.001899 0.008290 BFGS: 745 15:35:24 0.001776 0.008010 BFGS: 746 15:35:24 0.001657 0.007732 BFGS: 747 15:35:24 0.001542 0.007454 BFGS: 748 15:35:24 0.001432 0.007176 BFGS: 749 15:35:24 0.001326 0.006900 BFGS: 750 15:35:24 0.001223 0.006624 BFGS: 751 15:35:24 0.001126 0.006348 BFGS: 752 15:35:24 0.001032 0.006073 BFGS: 753 15:35:24 0.000942 0.005799 BFGS: 754 15:35:24 0.000857 0.005526 BFGS: 755 15:35:24 0.000775 0.005253 BFGS: 756 15:35:24 0.000698 0.004981 BFGS: 757 15:35:24 0.000625 0.004709 BFGS: 758 15:35:24 0.000556 0.004439 BFGS: 759 15:35:24 0.000491 0.004168 BFGS: 760 15:35:24 0.000430 0.003899 BFGS: 761 15:35:24 0.000374 0.003630 BFGS: 762 15:35:24 0.000321 0.003361 BFGS: 763 15:35:24 0.000272 0.003094 BFGS: 764 15:35:24 0.000228 0.002826 BFGS: 765 15:35:24 0.000187 0.002560 BFGS: 766 15:35:24 0.000150 0.002294 BFGS: 767 15:35:24 0.000118 0.002029 BFGS: 768 15:35:24 0.000089 0.001764 BFGS: 769 15:35:24 0.000065 0.001500 BFGS: 770 15:35:24 0.000044 0.001237 BFGS: 771 15:35:24 0.000027 0.000974 BFGS: 772 15:35:24 0.000015 0.000711 BFGS: 773 15:35:24 0.000006 0.000450 BFGS: 774 15:35:24 0.000001 0.000189 BFGS: 775 15:35:24 0.000000 0.000000 BFGS: 776 15:35:24 0.000000 0.000000 Minimization converged after 776 steps. Maximum force component: 2.0183568483618407e-10 eV/Angstrom Maximum stress component: 1.09081288321288e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0.6000695 0.25 ] [0. 0.3999305 0.75 ] [0.5 0.1000695 0.25 ] [0.5 0.8999305 0.75 ] [0.3311121 0.48193854 0.25 ] [0.6688879 0.51806146 0.75 ] [0.6688879 0.48193854 0.25 ] [0.3311121 0.51806146 0.75 ] [0.8311121 0.98193854 0.25 ] [0.1688879 0.01806146 0.75 ] [0.1688879 0.98193854 0.25 ] [0.8311121 0.01806146 0.75 ]] cellpar = Cell([[16.282990154876572, 2.2784953585096975e-35, 0.0], [1.0932898342074832e-35, 16.01243351019078, 0.0], [0.0, 0.0, 15.612729727893754]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.01835685e-10 -2.82430725e-46 0.00000000e+00] [ 2.01835685e-10 2.74101553e-46 0.00000000e+00] [ 2.01835685e-10 2.82430725e-46 0.00000000e+00] [-2.01835685e-10 -2.74101553e-46 0.00000000e+00] [-2.01835685e-10 -2.82430725e-46 0.00000000e+00] [ 2.01835685e-10 2.74101553e-46 0.00000000e+00] [ 2.01835685e-10 2.82430725e-46 0.00000000e+00] [-2.01835685e-10 -2.74101553e-46 0.00000000e+00]] stress = [-1.09081288e-12 -4.40626123e-46 0.00000000e+00 0.00000000e+00 0.00000000e+00 -1.71239647e-46] energy per atom = 1.3877787807814457e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0