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 09:38:28 201.028137 132.617217 BFGS: 1 09:38:28 136.387569 86.573431 BFGS: 2 09:38:28 112.417663 72.822078 BFGS: 3 09:38:28 98.336368 65.639900 BFGS: 4 09:38:28 86.542817 58.853116 BFGS: 5 09:38:28 75.992473 51.816634 BFGS: 6 09:38:28 66.672623 44.748759 BFGS: 7 09:38:28 59.764200 38.954551 BFGS: 8 09:38:29 54.707175 34.388119 BFGS: 9 09:38:29 50.960480 30.815755 BFGS: 10 09:38:29 48.116264 27.997336 BFGS: 11 09:38:29 45.892372 25.739029 BFGS: 12 09:38:29 44.099040 23.896473 BFGS: 13 09:38:29 42.609572 22.365513 BFGS: 14 09:38:29 41.338827 21.072058 BFGS: 15 09:38:29 40.228861 19.962671 BFGS: 16 09:38:29 39.239785 18.997061 BFGS: 17 09:38:29 38.343494 18.146103 BFGS: 18 09:38:29 37.519938 17.387986 BFGS: 19 09:38:29 36.754569 16.706121 BFGS: 20 09:38:29 36.036652 16.087706 BFGS: 21 09:38:29 35.358139 15.522719 BFGS: 22 09:38:29 34.712903 15.003205 BFGS: 23 09:38:29 34.096212 14.522774 BFGS: 24 09:38:29 33.504360 14.076227 BFGS: 25 09:38:29 32.934405 13.659294 BFGS: 26 09:38:29 32.383987 13.268430 BFGS: 27 09:38:29 31.851185 12.900666 BFGS: 28 09:38:29 31.334420 12.553496 BFGS: 29 09:38:29 30.832380 12.224791 BFGS: 30 09:38:29 30.343951 11.912735 BFGS: 31 09:38:29 29.868218 11.615810 BFGS: 32 09:38:29 29.404375 11.332644 BFGS: 33 09:38:29 28.951725 11.062048 BFGS: 34 09:38:29 28.509660 10.802976 BFGS: 35 09:38:29 28.077648 10.554512 BFGS: 36 09:38:29 27.655216 10.315847 BFGS: 37 09:38:29 27.241940 10.110692 BFGS: 38 09:38:29 26.837441 9.928912 BFGS: 39 09:38:29 26.441373 9.751033 BFGS: 40 09:38:29 26.053424 9.576937 BFGS: 41 09:38:29 25.673306 9.406514 BFGS: 42 09:38:29 25.300754 9.239662 BFGS: 43 09:38:29 24.935521 9.076287 BFGS: 44 09:38:29 24.577381 8.916298 BFGS: 45 09:38:29 24.226118 8.759609 BFGS: 46 09:38:29 23.881534 8.606137 BFGS: 47 09:38:29 23.543439 8.455805 BFGS: 48 09:38:29 23.211656 8.308536 BFGS: 49 09:38:29 22.886016 8.164257 BFGS: 50 09:38:29 22.566359 8.022894 BFGS: 51 09:38:29 22.252525 7.884353 BFGS: 52 09:38:29 21.944368 7.748616 BFGS: 53 09:38:29 21.641750 7.615615 BFGS: 54 09:38:29 21.344537 7.485288 BFGS: 55 09:38:29 21.052594 7.357373 BFGS: 56 09:38:29 20.765787 7.231932 BFGS: 57 09:38:29 20.484005 7.108993 BFGS: 58 09:38:29 20.207132 6.988500 BFGS: 59 09:38:29 19.935057 6.870395 BFGS: 60 09:38:29 19.667674 6.754625 BFGS: 61 09:38:29 19.404880 6.641136 BFGS: 62 09:38:29 19.146574 6.529877 BFGS: 63 09:38:29 18.892661 6.420796 BFGS: 64 09:38:29 18.643047 6.313845 BFGS: 65 09:38:29 18.397643 6.208976 BFGS: 66 09:38:29 18.156359 6.106141 BFGS: 67 09:38:29 17.919112 6.005282 BFGS: 68 09:38:29 17.685811 5.906350 BFGS: 69 09:38:29 17.456375 5.809328 BFGS: 70 09:38:29 17.230725 5.714173 BFGS: 71 09:38:29 17.008788 5.620844 BFGS: 72 09:38:29 16.790488 5.529301 BFGS: 73 09:38:29 16.575755 5.439503 BFGS: 74 09:38:29 16.364520 5.351412 BFGS: 75 09:38:29 16.156714 5.264991 BFGS: 76 09:38:29 15.952273 5.180202 BFGS: 77 09:38:30 15.751131 5.097011 BFGS: 78 09:38:30 15.553227 5.015383 BFGS: 79 09:38:30 15.358500 4.935283 BFGS: 80 09:38:30 15.166890 4.856678 BFGS: 81 09:38:30 14.978341 4.779537 BFGS: 82 09:38:30 14.792794 4.703827 BFGS: 83 09:38:30 14.610197 4.629518 BFGS: 84 09:38:30 14.430494 4.556580 BFGS: 85 09:38:30 14.253628 4.485113 BFGS: 86 09:38:30 14.079522 4.415086 BFGS: 87 09:38:30 13.908133 4.346350 BFGS: 88 09:38:30 13.739411 4.278878 BFGS: 89 09:38:30 13.573309 4.212642 BFGS: 90 09:38:30 13.409779 4.147637 BFGS: 91 09:38:30 13.248751 4.084119 BFGS: 92 09:38:30 13.090175 4.021768 BFGS: 93 09:38:30 12.934005 3.960500 BFGS: 94 09:38:30 12.780192 3.900309 BFGS: 95 09:38:30 12.628692 3.841218 BFGS: 96 09:38:30 12.479464 3.783204 BFGS: 97 09:38:30 12.332468 3.726243 BFGS: 98 09:38:30 12.187665 3.670315 BFGS: 99 09:38:30 12.045017 3.615398 BFGS: 100 09:38:30 11.904487 3.561470 BFGS: 101 09:38:30 11.766038 3.508511 BFGS: 102 09:38:30 11.629634 3.456502 BFGS: 103 09:38:30 11.495242 3.405422 BFGS: 104 09:38:30 11.362825 3.355253 BFGS: 105 09:38:30 11.232335 3.305980 BFGS: 106 09:38:30 11.103735 3.257590 BFGS: 107 09:38:30 10.976992 3.210066 BFGS: 108 09:38:30 10.852076 3.163391 BFGS: 109 09:38:30 10.728955 3.117546 BFGS: 110 09:38:30 10.607590 3.072515 BFGS: 111 09:38:30 10.487912 3.028287 BFGS: 112 09:38:30 10.369898 2.984852 BFGS: 113 09:38:30 10.253518 2.942192 BFGS: 114 09:38:30 10.138745 2.900294 BFGS: 115 09:38:30 10.025551 2.859140 BFGS: 116 09:38:30 9.913910 2.818715 BFGS: 117 09:38:30 9.803796 2.779006 BFGS: 118 09:38:30 9.695181 2.739997 BFGS: 119 09:38:30 9.588043 2.701674 BFGS: 120 09:38:30 9.482355 2.664023 BFGS: 121 09:38:30 9.378094 2.627031 BFGS: 122 09:38:30 9.275230 2.590685 BFGS: 123 09:38:30 9.173731 2.554973 BFGS: 124 09:38:30 9.073574 2.519882 BFGS: 125 09:38:30 8.974737 2.485400 BFGS: 126 09:38:30 8.877199 2.451515 BFGS: 127 09:38:30 8.780938 2.418215 BFGS: 128 09:38:30 8.685935 2.385488 BFGS: 129 09:38:30 8.592169 2.353323 BFGS: 130 09:38:30 8.499620 2.321710 BFGS: 131 09:38:30 8.408268 2.290636 BFGS: 132 09:38:30 8.318096 2.260092 BFGS: 133 09:38:30 8.229083 2.230067 BFGS: 134 09:38:30 8.141213 2.200551 BFGS: 135 09:38:30 8.054467 2.171535 BFGS: 136 09:38:30 7.968827 2.143008 BFGS: 137 09:38:30 7.884277 2.114961 BFGS: 138 09:38:30 7.800799 2.087384 BFGS: 139 09:38:30 7.718378 2.060270 BFGS: 140 09:38:30 7.636997 2.033608 BFGS: 141 09:38:30 7.556640 2.007391 BFGS: 142 09:38:30 7.477291 1.981572 BFGS: 143 09:38:30 7.398929 1.955923 BFGS: 144 09:38:30 7.321531 1.930695 BFGS: 145 09:38:30 7.245085 1.905880 BFGS: 146 09:38:30 7.169575 1.881470 BFGS: 147 09:38:30 7.094988 1.857458 BFGS: 148 09:38:30 7.021310 1.833836 BFGS: 149 09:38:30 6.948526 1.810596 BFGS: 150 09:38:30 6.876625 1.787732 BFGS: 151 09:38:30 6.805592 1.765236 BFGS: 152 09:38:30 6.735415 1.743102 BFGS: 153 09:38:30 6.666081 1.721322 BFGS: 154 09:38:30 6.597579 1.699891 BFGS: 155 09:38:30 6.529895 1.678801 BFGS: 156 09:38:30 6.463019 1.658047 BFGS: 157 09:38:30 6.396939 1.637623 BFGS: 158 09:38:30 6.331642 1.617521 BFGS: 159 09:38:30 6.267118 1.597737 BFGS: 160 09:38:30 6.203357 1.578264 BFGS: 161 09:38:30 6.140346 1.559097 BFGS: 162 09:38:30 6.078077 1.540230 BFGS: 163 09:38:30 6.016537 1.521658 BFGS: 164 09:38:30 5.955717 1.503376 BFGS: 165 09:38:30 5.895608 1.485378 BFGS: 166 09:38:30 5.836198 1.467658 BFGS: 167 09:38:30 5.777479 1.450213 BFGS: 168 09:38:30 5.719441 1.433037 BFGS: 169 09:38:30 5.662075 1.416126 BFGS: 170 09:38:30 5.605371 1.399474 BFGS: 171 09:38:30 5.549321 1.383077 BFGS: 172 09:38:30 5.493916 1.366931 BFGS: 173 09:38:30 5.439147 1.351030 BFGS: 174 09:38:30 5.385005 1.335372 BFGS: 175 09:38:30 5.331483 1.319950 BFGS: 176 09:38:30 5.278572 1.304762 BFGS: 177 09:38:30 5.226263 1.289804 BFGS: 178 09:38:30 5.174550 1.275070 BFGS: 179 09:38:30 5.123424 1.260558 BFGS: 180 09:38:30 5.072878 1.246263 BFGS: 181 09:38:30 5.022904 1.232182 BFGS: 182 09:38:30 4.973494 1.218310 BFGS: 183 09:38:30 4.924642 1.204645 BFGS: 184 09:38:30 4.876340 1.191183 BFGS: 185 09:38:30 4.828581 1.177920 BFGS: 186 09:38:30 4.781359 1.164852 BFGS: 187 09:38:30 4.734666 1.151978 BFGS: 188 09:38:30 4.688496 1.139292 BFGS: 189 09:38:30 4.642843 1.126792 BFGS: 190 09:38:30 4.597699 1.114475 BFGS: 191 09:38:30 4.553059 1.102338 BFGS: 192 09:38:30 4.508917 1.090378 BFGS: 193 09:38:30 4.465265 1.078591 BFGS: 194 09:38:30 4.422099 1.066975 BFGS: 195 09:38:30 4.379411 1.055527 BFGS: 196 09:38:30 4.337198 1.044244 BFGS: 197 09:38:30 4.295451 1.033123 BFGS: 198 09:38:30 4.254167 1.022162 BFGS: 199 09:38:30 4.213339 1.011357 BFGS: 200 09:38:30 4.172962 1.000708 BFGS: 201 09:38:30 4.133031 0.990209 BFGS: 202 09:38:30 4.093540 0.979861 BFGS: 203 09:38:30 4.054483 0.969659 BFGS: 204 09:38:30 4.015857 0.959601 BFGS: 205 09:38:30 3.977656 0.949685 BFGS: 206 09:38:30 3.939874 0.939909 BFGS: 207 09:38:30 3.902508 0.930271 BFGS: 208 09:38:31 3.865552 0.920767 BFGS: 209 09:38:31 3.829001 0.911397 BFGS: 210 09:38:31 3.792851 0.902157 BFGS: 211 09:38:31 3.757097 0.893046 BFGS: 212 09:38:31 3.721735 0.884062 BFGS: 213 09:38:31 3.686760 0.875202 BFGS: 214 09:38:31 3.652167 0.866465 BFGS: 215 09:38:31 3.617954 0.857848 BFGS: 216 09:38:31 3.584114 0.849350 BFGS: 217 09:38:31 3.550644 0.840969 BFGS: 218 09:38:31 3.517541 0.832703 BFGS: 219 09:38:31 3.484799 0.824549 BFGS: 220 09:38:31 3.452415 0.816507 BFGS: 221 09:38:31 3.420385 0.808575 BFGS: 222 09:38:31 3.388705 0.800750 BFGS: 223 09:38:31 3.357370 0.793031 BFGS: 224 09:38:31 3.326379 0.785417 BFGS: 225 09:38:31 3.295726 0.777905 BFGS: 226 09:38:31 3.265408 0.770507 BFGS: 227 09:38:31 3.235421 0.763902 BFGS: 228 09:38:31 3.205762 0.757380 BFGS: 229 09:38:31 3.176427 0.750940 BFGS: 230 09:38:31 3.147413 0.744580 BFGS: 231 09:38:31 3.118717 0.738299 BFGS: 232 09:38:31 3.090335 0.732095 BFGS: 233 09:38:31 3.062263 0.725967 BFGS: 234 09:38:31 3.034499 0.719915 BFGS: 235 09:38:31 3.007038 0.713937 BFGS: 236 09:38:31 2.979879 0.708031 BFGS: 237 09:38:31 2.953018 0.702196 BFGS: 238 09:38:31 2.926452 0.696432 BFGS: 239 09:38:31 2.900177 0.690737 BFGS: 240 09:38:31 2.874191 0.685110 BFGS: 241 09:38:31 2.848491 0.679550 BFGS: 242 09:38:31 2.823074 0.674056 BFGS: 243 09:38:31 2.797936 0.668626 BFGS: 244 09:38:31 2.773076 0.663261 BFGS: 245 09:38:31 2.748486 0.657958 BFGS: 246 09:38:31 2.724158 0.652717 BFGS: 247 09:38:31 2.700079 0.648160 BFGS: 248 09:38:31 2.676232 0.643734 BFGS: 249 09:38:31 2.652613 0.639367 BFGS: 250 09:38:31 2.629221 0.635058 BFGS: 251 09:38:31 2.606053 0.630806 BFGS: 252 09:38:31 2.583108 0.626611 BFGS: 253 09:38:31 2.560382 0.622470 BFGS: 254 09:38:31 2.537873 0.618384 BFGS: 255 09:38:31 2.515580 0.614352 BFGS: 256 09:38:31 2.493500 0.610372 BFGS: 257 09:38:31 2.471630 0.606444 BFGS: 258 09:38:31 2.449970 0.602566 BFGS: 259 09:38:31 2.428516 0.598739 BFGS: 260 09:38:31 2.407267 0.594960 BFGS: 261 09:38:31 2.386220 0.591231 BFGS: 262 09:38:31 2.365373 0.587549 BFGS: 263 09:38:31 2.344726 0.583913 BFGS: 264 09:38:31 2.324275 0.580324 BFGS: 265 09:38:31 2.304018 0.576780 BFGS: 266 09:38:31 2.283954 0.573281 BFGS: 267 09:38:31 2.264081 0.569826 BFGS: 268 09:38:31 2.244398 0.566414 BFGS: 269 09:38:31 2.224899 0.562768 BFGS: 270 09:38:31 2.205583 0.559137 BFGS: 271 09:38:31 2.186446 0.555548 BFGS: 272 09:38:31 2.167488 0.552001 BFGS: 273 09:38:31 2.148707 0.548495 BFGS: 274 09:38:31 2.130100 0.545030 BFGS: 275 09:38:31 2.111667 0.541605 BFGS: 276 09:38:31 2.093405 0.538219 BFGS: 277 09:38:31 2.075314 0.534871 BFGS: 278 09:38:31 2.057391 0.531562 BFGS: 279 09:38:31 2.039635 0.528290 BFGS: 280 09:38:31 2.022045 0.525055 BFGS: 281 09:38:31 2.004618 0.521856 BFGS: 282 09:38:31 1.987354 0.518693 BFGS: 283 09:38:31 1.970251 0.515565 BFGS: 284 09:38:31 1.953307 0.512471 BFGS: 285 09:38:31 1.936521 0.509412 BFGS: 286 09:38:31 1.919892 0.506386 BFGS: 287 09:38:31 1.903418 0.503394 BFGS: 288 09:38:31 1.887097 0.500434 BFGS: 289 09:38:31 1.870929 0.497506 BFGS: 290 09:38:31 1.854912 0.494609 BFGS: 291 09:38:32 1.839045 0.491743 BFGS: 292 09:38:32 1.823327 0.488908 BFGS: 293 09:38:32 1.807755 0.486103 BFGS: 294 09:38:32 1.792329 0.483328 BFGS: 295 09:38:32 1.777048 0.480582 BFGS: 296 09:38:32 1.761910 0.477864 BFGS: 297 09:38:32 1.746914 0.475175 BFGS: 298 09:38:32 1.732059 0.472514 BFGS: 299 09:38:32 1.717335 0.468894 BFGS: 300 09:38:32 1.702736 0.465296 BFGS: 301 09:38:32 1.688261 0.461732 BFGS: 302 09:38:32 1.673908 0.458200 BFGS: 303 09:38:32 1.659677 0.454700 BFGS: 304 09:38:32 1.645566 0.451232 BFGS: 305 09:38:32 1.631575 0.447794 BFGS: 306 09:38:32 1.617703 0.444388 BFGS: 307 09:38:32 1.603948 0.441012 BFGS: 308 09:38:32 1.590309 0.437665 BFGS: 309 09:38:32 1.576786 0.434348 BFGS: 310 09:38:32 1.563377 0.431060 BFGS: 311 09:38:32 1.550081 0.427801 BFGS: 312 09:38:32 1.536899 0.424569 BFGS: 313 09:38:32 1.523828 0.421365 BFGS: 314 09:38:33 1.510867 0.418189 BFGS: 315 09:38:33 1.498016 0.415039 BFGS: 316 09:38:33 1.485275 0.411916 BFGS: 317 09:38:33 1.472641 0.408819 BFGS: 318 09:38:33 1.460114 0.405748 BFGS: 319 09:38:33 1.447693 0.402703 BFGS: 320 09:38:33 1.435378 0.399682 BFGS: 321 09:38:33 1.423167 0.396686 BFGS: 322 09:38:33 1.411060 0.393715 BFGS: 323 09:38:33 1.399055 0.390767 BFGS: 324 09:38:33 1.387153 0.387843 BFGS: 325 09:38:33 1.375352 0.384942 BFGS: 326 09:38:33 1.363651 0.382065 BFGS: 327 09:38:33 1.352050 0.379210 BFGS: 328 09:38:33 1.340547 0.376378 BFGS: 329 09:38:33 1.329143 0.373567 BFGS: 330 09:38:33 1.317835 0.370779 BFGS: 331 09:38:33 1.306624 0.368011 BFGS: 332 09:38:33 1.295509 0.365266 BFGS: 333 09:38:33 1.284489 0.362540 BFGS: 334 09:38:33 1.273564 0.359836 BFGS: 335 09:38:33 1.262731 0.357152 BFGS: 336 09:38:33 1.251992 0.354488 BFGS: 337 09:38:33 1.241345 0.351844 BFGS: 338 09:38:33 1.230789 0.349219 BFGS: 339 09:38:33 1.220324 0.346614 BFGS: 340 09:38:33 1.209949 0.344027 BFGS: 341 09:38:33 1.199663 0.341459 BFGS: 342 09:38:33 1.189466 0.338910 BFGS: 343 09:38:33 1.179357 0.336379 BFGS: 344 09:38:33 1.169336 0.333867 BFGS: 345 09:38:33 1.159401 0.331372 BFGS: 346 09:38:33 1.149553 0.328894 BFGS: 347 09:38:33 1.139790 0.326434 BFGS: 348 09:38:33 1.130111 0.323991 BFGS: 349 09:38:33 1.120518 0.321565 BFGS: 350 09:38:33 1.111007 0.319155 BFGS: 351 09:38:33 1.101580 0.316762 BFGS: 352 09:38:33 1.092235 0.314386 BFGS: 353 09:38:33 1.082973 0.312025 BFGS: 354 09:38:33 1.073791 0.309680 BFGS: 355 09:38:33 1.064690 0.307351 BFGS: 356 09:38:33 1.055669 0.305037 BFGS: 357 09:38:33 1.046728 0.302739 BFGS: 358 09:38:33 1.037866 0.300456 BFGS: 359 09:38:34 1.029082 0.298187 BFGS: 360 09:38:34 1.020377 0.295933 BFGS: 361 09:38:34 1.011748 0.293694 BFGS: 362 09:38:34 1.003197 0.291469 BFGS: 363 09:38:34 0.994722 0.289258 BFGS: 364 09:38:34 0.986322 0.287062 BFGS: 365 09:38:34 0.977998 0.284879 BFGS: 366 09:38:34 0.969741 0.282709 BFGS: 367 09:38:34 0.961548 0.280554 BFGS: 368 09:38:34 0.953420 0.278412 BFGS: 369 09:38:34 0.945356 0.276283 BFGS: 370 09:38:34 0.937351 0.274167 BFGS: 371 09:38:34 0.929404 0.272064 BFGS: 372 09:38:34 0.921512 0.269974 BFGS: 373 09:38:34 0.913677 0.267897 BFGS: 374 09:38:34 0.905897 0.265832 BFGS: 375 09:38:34 0.898172 0.263780 BFGS: 376 09:38:34 0.890502 0.261740 BFGS: 377 09:38:34 0.882887 0.259712 BFGS: 378 09:38:34 0.875325 0.257695 BFGS: 379 09:38:34 0.867817 0.255691 BFGS: 380 09:38:34 0.860362 0.253698 BFGS: 381 09:38:34 0.852960 0.251717 BFGS: 382 09:38:34 0.845610 0.249747 BFGS: 383 09:38:34 0.838312 0.247789 BFGS: 384 09:38:34 0.831066 0.245842 BFGS: 385 09:38:34 0.823871 0.243906 BFGS: 386 09:38:34 0.816728 0.241980 BFGS: 387 09:38:34 0.809635 0.240066 BFGS: 388 09:38:34 0.802592 0.238162 BFGS: 389 09:38:34 0.795599 0.236268 BFGS: 390 09:38:34 0.788656 0.234386 BFGS: 391 09:38:34 0.781761 0.232513 BFGS: 392 09:38:34 0.774916 0.230651 BFGS: 393 09:38:34 0.768120 0.228798 BFGS: 394 09:38:34 0.761371 0.226956 BFGS: 395 09:38:34 0.754671 0.225124 BFGS: 396 09:38:34 0.748018 0.223301 BFGS: 397 09:38:34 0.741412 0.221488 BFGS: 398 09:38:34 0.734854 0.219685 BFGS: 399 09:38:34 0.728342 0.217891 BFGS: 400 09:38:34 0.721876 0.216107 BFGS: 401 09:38:34 0.715457 0.214331 BFGS: 402 09:38:34 0.709083 0.212565 BFGS: 403 09:38:34 0.702754 0.210939 BFGS: 404 09:38:34 0.696471 0.209674 BFGS: 405 09:38:35 0.690233 0.208416 BFGS: 406 09:38:35 0.684039 0.207166 BFGS: 407 09:38:35 0.677889 0.205923 BFGS: 408 09:38:35 0.671783 0.204689 BFGS: 409 09:38:35 0.665721 0.203461 BFGS: 410 09:38:35 0.659703 0.202241 BFGS: 411 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09:38:45 0.009235 0.018820 BFGS: 709 09:38:45 0.008953 0.018515 BFGS: 710 09:38:45 0.008675 0.018210 BFGS: 711 09:38:45 0.008401 0.017906 BFGS: 712 09:38:45 0.008133 0.017602 BFGS: 713 09:38:45 0.007869 0.017300 BFGS: 714 09:38:45 0.007609 0.016998 BFGS: 715 09:38:45 0.007354 0.016697 BFGS: 716 09:38:45 0.007104 0.016397 BFGS: 717 09:38:46 0.006858 0.016098 BFGS: 718 09:38:46 0.006617 0.015799 BFGS: 719 09:38:46 0.006380 0.015501 BFGS: 720 09:38:46 0.006148 0.015204 BFGS: 721 09:38:46 0.005920 0.014907 BFGS: 722 09:38:46 0.005697 0.014612 BFGS: 723 09:38:46 0.005478 0.014317 BFGS: 724 09:38:46 0.005264 0.014023 BFGS: 725 09:38:46 0.005054 0.013729 BFGS: 726 09:38:46 0.004848 0.013437 BFGS: 727 09:38:46 0.004647 0.013145 BFGS: 728 09:38:46 0.004451 0.012853 BFGS: 729 09:38:46 0.004259 0.012563 BFGS: 730 09:38:46 0.004071 0.012273 BFGS: 731 09:38:46 0.003888 0.011984 BFGS: 732 09:38:46 0.003709 0.011696 BFGS: 733 09:38:46 0.003534 0.011408 BFGS: 734 09:38:46 0.003364 0.011121 BFGS: 735 09:38:46 0.003198 0.010835 BFGS: 736 09:38:46 0.003037 0.010549 BFGS: 737 09:38:46 0.002879 0.010264 BFGS: 738 09:38:46 0.002726 0.009980 BFGS: 739 09:38:46 0.002578 0.009697 BFGS: 740 09:38:46 0.002433 0.009414 BFGS: 741 09:38:46 0.002293 0.009132 BFGS: 742 09:38:47 0.002158 0.008851 BFGS: 743 09:38:47 0.002026 0.008570 BFGS: 744 09:38:47 0.001899 0.008290 BFGS: 745 09:38:47 0.001776 0.008010 BFGS: 746 09:38:47 0.001657 0.007732 BFGS: 747 09:38:47 0.001542 0.007454 BFGS: 748 09:38:47 0.001432 0.007176 BFGS: 749 09:38:47 0.001326 0.006900 BFGS: 750 09:38:47 0.001223 0.006624 BFGS: 751 09:38:47 0.001126 0.006348 BFGS: 752 09:38:47 0.001032 0.006073 BFGS: 753 09:38:47 0.000942 0.005799 BFGS: 754 09:38:47 0.000857 0.005526 BFGS: 755 09:38:47 0.000775 0.005253 BFGS: 756 09:38:47 0.000698 0.004981 BFGS: 757 09:38:47 0.000625 0.004709 BFGS: 758 09:38:47 0.000556 0.004439 BFGS: 759 09:38:47 0.000491 0.004168 BFGS: 760 09:38:47 0.000430 0.003899 BFGS: 761 09:38:47 0.000374 0.003630 BFGS: 762 09:38:47 0.000321 0.003361 BFGS: 763 09:38:47 0.000272 0.003094 BFGS: 764 09:38:48 0.000228 0.002826 BFGS: 765 09:38:48 0.000187 0.002560 BFGS: 766 09:38:48 0.000150 0.002294 BFGS: 767 09:38:48 0.000118 0.002029 BFGS: 768 09:38:48 0.000089 0.001764 BFGS: 769 09:38:48 0.000065 0.001500 BFGS: 770 09:38:48 0.000044 0.001237 BFGS: 771 09:38:48 0.000027 0.000974 BFGS: 772 09:38:48 0.000015 0.000711 BFGS: 773 09:38:48 0.000006 0.000450 BFGS: 774 09:38:48 0.000001 0.000189 BFGS: 775 09:38:48 0.000000 0.000000 BFGS: 776 09:38:48 0.000000 0.000000 Minimization converged after 776 steps. Maximum force component: 2.0183566969677915e-10 eV/Angstrom Maximum stress component: 1.0908128013929088e-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([[16.282990154874156, 1.5774046902038563e-35, 0.0], [3.030254048040471e-35, 16.012433510212936, 0.0], [0.0, 0.0, 15.612729727869649]]) 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] [-2.01835670e-10 -8.99483210e-44 0.00000000e+00] [ 2.01835670e-10 1.95527068e-46 0.00000000e+00] [ 2.01835670e-10 8.99483210e-44 0.00000000e+00] [-2.01835670e-10 -1.95527068e-46 0.00000000e+00] [-2.01835670e-10 -8.99483210e-44 0.00000000e+00] [ 2.01835670e-10 1.95527068e-46 0.00000000e+00] [ 2.01835670e-10 8.99483210e-44 0.00000000e+00] [-2.01835670e-10 -1.95527068e-46 0.00000000e+00]] stress = [-1.09081280e-12 1.31747211e-44 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.06429579e-48] 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