element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 15:20:41 -1.371290 15.236138 BFGS: 1 15:20:41 -21.029971 15.782961 BFGS: 2 15:20:41 -25.455226 6.382629 BFGS: 3 15:20:41 -30.277984 6.188306 BFGS: 4 15:20:41 -35.014261 5.354410 BFGS: 5 15:20:42 -38.338731 3.834339 BFGS: 6 15:20:42 -39.683926 4.555806 BFGS: 7 15:20:42 -39.956240 3.048578 BFGS: 8 15:20:42 -39.996315 2.499925 BFGS: 9 15:20:42 -40.003870 2.397859 BFGS: 10 15:20:42 -40.030569 2.099900 BFGS: 11 15:20:42 -40.086155 1.975223 BFGS: 12 15:20:42 -40.143816 1.869637 BFGS: 13 15:20:42 -40.204856 1.811273 BFGS: 14 15:20:42 -40.268191 1.769860 BFGS: 15 15:20:42 -40.332893 1.743804 BFGS: 16 15:20:42 -40.398233 1.726298 BFGS: 17 15:20:42 -40.463630 1.713866 BFGS: 18 15:20:42 -40.528627 1.704912 BFGS: 19 15:20:42 -40.592870 1.698361 BFGS: 20 15:20:42 -40.656095 1.693443 BFGS: 21 15:20:42 -40.718103 1.689601 BFGS: 22 15:20:42 -40.778696 1.686338 BFGS: 23 15:20:42 -40.837866 1.683732 BFGS: 24 15:20:42 -40.895578 1.681153 BFGS: 25 15:20:42 -40.951821 1.678556 BFGS: 26 15:20:42 -41.006604 1.675816 BFGS: 27 15:20:42 -41.059946 1.672868 BFGS: 28 15:20:42 -41.111878 1.669659 BFGS: 29 15:20:42 -41.162435 1.666158 BFGS: 30 15:20:42 -41.211655 1.662344 BFGS: 31 15:20:42 -41.259580 1.658206 BFGS: 32 15:20:42 -41.306253 1.653740 BFGS: 33 15:20:42 -41.351715 1.648946 BFGS: 34 15:20:42 -41.396011 1.643831 BFGS: 35 15:20:42 -41.439181 1.638402 BFGS: 36 15:20:42 -41.481267 1.632668 BFGS: 37 15:20:42 -41.522308 1.626641 BFGS: 38 15:20:42 -41.562344 1.620333 BFGS: 39 15:20:42 -41.601412 1.613759 BFGS: 40 15:20:42 -41.639549 1.606930 BFGS: 41 15:20:43 -41.676789 1.599862 BFGS: 42 15:20:43 -41.713165 1.592568 BFGS: 43 15:20:43 -41.748711 1.585063 BFGS: 44 15:20:43 -41.783456 1.577362 BFGS: 45 15:20:43 -41.817430 1.569477 BFGS: 46 15:20:43 -41.850662 1.561423 BFGS: 47 15:20:43 -41.883177 1.553214 BFGS: 48 15:20:43 -41.915001 1.544863 BFGS: 49 15:20:43 -41.946158 1.536384 BFGS: 50 15:20:43 -41.976672 1.527790 BFGS: 51 15:20:43 -42.006562 1.519093 BFGS: 52 15:20:43 -42.035851 1.510305 BFGS: 53 15:20:43 -42.064556 1.501438 BFGS: 54 15:20:43 -42.092695 1.492505 BFGS: 55 15:20:43 -42.120286 1.483516 BFGS: 56 15:20:43 -42.147309 1.474478 BFGS: 57 15:20:43 -42.173782 1.465212 BFGS: 58 15:20:43 -42.199781 1.456268 BFGS: 59 15:20:43 -42.225319 1.447120 BFGS: 60 15:20:43 -42.250365 1.438029 BFGS: 61 15:20:43 -42.274898 1.428943 BFGS: 62 15:20:43 -42.298931 1.419880 BFGS: 63 15:20:43 -42.322472 1.410846 BFGS: 64 15:20:43 -42.345533 1.401849 BFGS: 65 15:20:43 -42.368120 1.392893 BFGS: 66 15:20:43 -42.390242 1.383986 BFGS: 67 15:20:43 -42.411904 1.375131 BFGS: 68 15:20:43 -42.433111 1.366718 BFGS: 69 15:20:43 -42.453868 1.359833 BFGS: 70 15:20:44 -42.474177 1.353067 BFGS: 71 15:20:44 -42.494038 1.346232 BFGS: 72 15:20:44 -42.483290 1.313334 BFGS: 73 15:20:44 -42.502422 1.319244 BFGS: 74 15:20:44 -42.491011 1.291027 BFGS: 75 15:20:44 -42.509329 1.298044 BFGS: 76 15:20:44 -42.527126 1.297439 BFGS: 77 15:20:44 -42.544427 1.296295 BFGS: 78 15:20:44 -42.561252 1.294546 BFGS: 79 15:20:44 -42.577614 1.292369 BFGS: 80 15:20:44 -42.593524 1.289891 BFGS: 81 15:20:44 -42.608990 1.287208 BFGS: 82 15:20:44 -42.624019 1.284396 BFGS: 83 15:20:44 -42.638618 1.281509 BFGS: 84 15:20:44 -42.652794 1.278587 BFGS: 85 15:20:44 -42.666553 1.275659 BFGS: 86 15:20:44 -42.679905 1.272739 BFGS: 87 15:20:44 -42.692860 1.269835 BFGS: 88 15:20:44 -42.705430 1.266946 BFGS: 89 15:20:44 -42.717632 1.264062 BFGS: 90 15:20:44 -42.729483 1.261164 BFGS: 91 15:20:44 -42.741006 1.258229 BFGS: 92 15:20:44 -42.752229 1.255221 BFGS: 93 15:20:44 -42.763182 1.252099 BFGS: 94 15:20:44 -42.773779 1.245040 BFGS: 95 15:20:44 -42.784234 1.242517 BFGS: 96 15:20:44 -42.794532 1.238817 BFGS: 97 15:20:44 -42.804674 1.236209 BFGS: 98 15:20:44 -42.814870 1.236336 BFGS: 99 15:20:44 -42.825137 1.237885 BFGS: 100 15:20:44 -42.835541 1.238950 BFGS: 101 15:20:44 -42.846153 1.239386 BFGS: 102 15:20:44 -42.857042 1.239069 BFGS: 103 15:20:44 -42.868275 1.237879 BFGS: 104 15:20:44 -42.879912 1.235703 BFGS: 105 15:20:44 -42.892008 1.232443 BFGS: 106 15:20:44 -42.904607 1.228023 BFGS: 107 15:20:44 -42.917746 1.222392 BFGS: 108 15:20:44 -42.931447 1.215528 BFGS: 109 15:20:44 -42.945727 1.207441 BFGS: 110 15:20:44 -42.960591 1.198171 BFGS: 111 15:20:44 -42.991212 1.208316 BFGS: 112 15:20:44 -43.007166 1.187706 BFGS: 113 15:20:44 -43.023712 1.172303 BFGS: 114 15:20:44 -43.040819 1.157247 BFGS: 115 15:20:44 -43.058457 1.142233 BFGS: 116 15:20:44 -43.076600 1.127101 BFGS: 117 15:20:44 -43.095222 1.111801 BFGS: 118 15:20:44 -43.114299 1.096347 BFGS: 119 15:20:44 -43.133811 1.080789 BFGS: 120 15:20:44 -43.153736 1.065191 BFGS: 121 15:20:44 -43.174056 1.049623 BFGS: 122 15:20:44 -43.194756 1.034149 BFGS: 123 15:20:44 -43.215819 1.018826 BFGS: 124 15:20:44 -43.237234 1.003702 BFGS: 125 15:20:44 -43.258988 0.988811 BFGS: 126 15:20:44 -43.281072 0.974177 BFGS: 127 15:20:44 -43.303475 0.959810 BFGS: 128 15:20:45 -43.326189 0.945712 BFGS: 129 15:20:45 -43.349205 0.931871 BFGS: 130 15:20:45 -43.372514 0.918268 BFGS: 131 15:20:45 -43.396107 0.904877 BFGS: 132 15:20:45 -43.419974 0.891663 BFGS: 133 15:20:45 -43.444105 0.878591 BFGS: 134 15:20:45 -43.468486 0.865617 BFGS: 135 15:20:45 -43.493105 0.852702 BFGS: 136 15:20:45 -43.517945 0.839801 BFGS: 137 15:20:45 -43.542988 0.826875 BFGS: 138 15:20:45 -43.568217 0.813885 BFGS: 139 15:20:45 -43.593609 0.800797 BFGS: 140 15:20:45 -43.619129 0.785447 BFGS: 141 15:20:45 -43.644841 0.771905 BFGS: 142 15:20:45 -43.670661 0.758311 BFGS: 143 15:20:45 -43.696532 0.744660 BFGS: 144 15:20:45 -43.722423 0.730827 BFGS: 145 15:20:45 -43.748298 0.716814 BFGS: 146 15:20:45 -43.774127 0.702602 BFGS: 147 15:20:45 -43.799880 0.688199 BFGS: 148 15:20:45 -43.825529 0.673612 BFGS: 149 15:20:45 -43.851046 0.658851 BFGS: 150 15:20:45 -43.859491 0.644820 BFGS: 151 15:20:45 -43.884894 0.627505 BFGS: 152 15:20:45 -43.910050 0.612306 BFGS: 153 15:20:45 -43.934587 0.596844 BFGS: 154 15:20:45 -43.958978 0.581739 BFGS: 155 15:20:45 -43.982972 0.566352 BFGS: 156 15:20:45 -44.006733 0.551089 BFGS: 157 15:20:45 -44.030113 0.535631 BFGS: 158 15:20:45 -44.053186 0.520246 BFGS: 159 15:20:45 -44.075853 0.504735 BFGS: 160 15:20:45 -44.098155 0.489292 BFGS: 161 15:20:45 -44.120017 0.473763 BFGS: 162 15:20:45 -44.141465 0.458309 BFGS: 163 15:20:45 -44.162434 0.442789 BFGS: 164 15:20:45 -44.182948 0.427358 BFGS: 165 15:20:45 -44.202940 0.411862 BFGS: 166 15:20:45 -44.222423 0.392804 BFGS: 167 15:20:45 -44.241137 0.378148 BFGS: 168 15:20:45 -44.259376 0.363538 BFGS: 169 15:20:45 -44.277028 0.348648 BFGS: 170 15:20:45 -44.294181 0.333875 BFGS: 171 15:20:45 -44.310659 0.318713 BFGS: 172 15:20:45 -44.326644 0.303867 BFGS: 173 15:20:45 -44.341813 0.288357 BFGS: 174 15:20:45 -44.356578 0.273603 BFGS: 175 15:20:45 -44.370256 0.257578 BFGS: 176 15:20:45 -44.383760 0.243103 BFGS: 177 15:20:45 -44.395815 0.226667 BFGS: 178 15:20:45 -44.407787 0.211803 BFGS: 179 15:20:45 -44.418377 0.195639 BFGS: 180 15:20:45 -44.428561 0.179887 BFGS: 181 15:20:45 -44.437621 0.163794 BFGS: 182 15:20:45 -44.445881 0.147679 BFGS: 183 15:20:45 -44.453036 0.131714 BFGS: 184 15:20:45 -44.459290 0.115655 BFGS: 185 15:20:45 -44.464504 0.099821 BFGS: 186 15:20:45 -44.468883 0.084230 BFGS: 187 15:20:45 -44.472467 0.075618 BFGS: 188 15:20:45 -44.475849 0.132637 BFGS: 189 15:20:45 -44.479310 0.073392 BFGS: 190 15:20:45 -44.484495 0.140589 BFGS: 191 15:20:45 -44.488519 0.080899 BFGS: 192 15:20:45 -44.491739 0.079386 BFGS: 193 15:20:46 -44.494621 0.074363 BFGS: 194 15:20:46 -44.497087 0.074563 BFGS: 195 15:20:46 -44.499194 0.074712 BFGS: 196 15:20:46 -44.500949 0.074807 BFGS: 197 15:20:46 -44.502411 0.074822 BFGS: 198 15:20:46 -44.503683 0.074709 BFGS: 199 15:20:46 -44.504989 0.074350 BFGS: 200 15:20:46 -44.506851 0.073449 BFGS: 201 15:20:46 -44.510667 0.077996 BFGS: 202 15:20:46 -44.517408 0.086572 BFGS: 203 15:20:46 -44.522233 0.090478 BFGS: 204 15:20:46 -44.526632 0.093233 BFGS: 205 15:20:46 -44.530817 0.095286 BFGS: 206 15:20:46 -44.534847 0.096751 BFGS: 207 15:20:46 -44.538747 0.097699 BFGS: 208 15:20:46 -44.542528 0.098214 BFGS: 209 15:20:46 -44.546195 0.098365 BFGS: 210 15:20:46 -44.549753 0.098215 BFGS: 211 15:20:46 -44.553203 0.097815 BFGS: 212 15:20:46 -44.556547 0.097208 BFGS: 213 15:20:46 -44.559788 0.096428 BFGS: 214 15:20:46 -44.562927 0.095504 BFGS: 215 15:20:46 -44.565965 0.094458 BFGS: 216 15:20:46 -44.568904 0.093308 BFGS: 217 15:20:46 -44.571745 0.092070 BFGS: 218 15:20:46 -44.574491 0.090756 BFGS: 219 15:20:46 -44.577142 0.089375 BFGS: 220 15:20:46 -44.579700 0.087937 BFGS: 221 15:20:46 -44.582167 0.086448 BFGS: 222 15:20:46 -44.584544 0.084913 BFGS: 223 15:20:46 -44.586833 0.083337 BFGS: 224 15:20:46 -44.589036 0.081724 BFGS: 225 15:20:46 -44.591153 0.080079 BFGS: 226 15:20:46 -44.593188 0.078402 BFGS: 227 15:20:46 -44.595140 0.076698 BFGS: 228 15:20:46 -44.597012 0.074967 BFGS: 229 15:20:46 -44.598806 0.073212 BFGS: 230 15:20:46 -44.600522 0.071434 BFGS: 231 15:20:46 -44.602162 0.069635 BFGS: 232 15:20:46 -44.603729 0.067816 BFGS: 233 15:20:47 -44.605222 0.065977 BFGS: 234 15:20:47 -44.606644 0.064119 BFGS: 235 15:20:47 -44.607997 0.062243 BFGS: 236 15:20:47 -44.609280 0.060349 BFGS: 237 15:20:47 -44.610497 0.058437 BFGS: 238 15:20:47 -44.611648 0.056509 BFGS: 239 15:20:47 -44.612735 0.054563 BFGS: 240 15:20:47 -44.613758 0.052600 BFGS: 241 15:20:47 -44.614720 0.050619 BFGS: 242 15:20:47 -44.615621 0.048620 BFGS: 243 15:20:47 -44.616463 0.046603 BFGS: 244 15:20:47 -44.617248 0.044565 BFGS: 245 15:20:47 -44.617975 0.042508 BFGS: 246 15:20:47 -44.618647 0.040428 BFGS: 247 15:20:47 -44.619265 0.038324 BFGS: 248 15:20:47 -44.619830 0.036195 BFGS: 249 15:20:47 -44.620343 0.034038 BFGS: 250 15:20:47 -44.620805 0.031850 BFGS: 251 15:20:47 -44.621218 0.029627 BFGS: 252 15:20:47 -44.621582 0.027364 BFGS: 253 15:20:47 -44.621898 0.025056 BFGS: 254 15:20:47 -44.622169 0.022696 BFGS: 255 15:20:47 -44.622395 0.020273 BFGS: 256 15:20:47 -44.622577 0.017777 BFGS: 257 15:20:47 -44.622717 0.015192 BFGS: 258 15:20:47 -44.622816 0.013471 BFGS: 259 15:20:47 -44.622878 0.013717 BFGS: 260 15:20:47 -44.622906 0.013970 BFGS: 261 15:20:47 -44.622920 0.014081 BFGS: 262 15:20:47 -44.623000 0.014559 BFGS: 263 15:20:47 -44.623148 0.020331 BFGS: 264 15:20:47 -44.623415 0.016181 BFGS: 265 15:20:47 -44.623906 0.044286 BFGS: 266 15:20:47 -44.624634 0.026087 BFGS: 267 15:20:47 -44.625871 0.058484 BFGS: 268 15:20:47 -44.627476 0.069502 BFGS: 269 15:20:47 -44.629228 0.088972 BFGS: 270 15:20:47 -44.630752 0.092746 BFGS: 271 15:20:47 -44.632044 0.089845 BFGS: 272 15:20:47 -44.633213 0.091424 BFGS: 273 15:20:47 -44.634297 0.096303 BFGS: 274 15:20:47 -44.635329 0.098506 BFGS: 275 15:20:47 -44.636320 0.100151 BFGS: 276 15:20:47 -44.637280 0.100392 BFGS: 277 15:20:47 -44.638213 0.100141 BFGS: 278 15:20:47 -44.639120 0.098933 BFGS: 279 15:20:47 -44.640003 0.097337 BFGS: 280 15:20:47 -44.640860 0.094954 BFGS: 281 15:20:47 -44.641691 0.092296 BFGS: 282 15:20:47 -44.642492 0.088897 BFGS: 283 15:20:47 -44.643263 0.085363 BFGS: 284 15:20:47 -44.644001 0.081054 BFGS: 285 15:20:47 -44.644703 0.076805 BFGS: 286 15:20:47 -44.645367 0.071649 BFGS: 287 15:20:47 -44.645989 0.066856 BFGS: 288 15:20:47 -44.646568 0.060869 BFGS: 289 15:20:47 -44.647101 0.055748 BFGS: 290 15:20:47 -44.647585 0.048887 BFGS: 291 15:20:47 -44.648019 0.043693 BFGS: 292 15:20:47 -44.648400 0.035927 BFGS: 293 15:20:47 -44.648729 0.030759 BFGS: 294 15:20:47 -44.649004 0.022409 BFGS: 295 15:20:47 -44.649224 0.017162 BFGS: 296 15:20:47 -44.649392 0.015768 BFGS: 297 15:20:48 -44.649509 0.016544 BFGS: 298 15:20:48 -44.649584 0.017619 BFGS: 299 15:20:48 -44.649627 0.018270 BFGS: 300 15:20:48 -44.649673 0.018887 BFGS: 301 15:20:48 -44.649768 0.019359 BFGS: 302 15:20:48 -44.649860 0.019513 BFGS: 303 15:20:48 -44.649948 0.019054 BFGS: 304 15:20:48 -44.650072 0.018539 BFGS: 305 15:20:48 -44.650333 0.033658 BFGS: 306 15:20:48 -44.650919 0.050614 BFGS: 307 15:20:48 -44.651923 0.075190 BFGS: 308 15:20:48 -44.652630 0.086258 BFGS: 309 15:20:48 -44.653277 0.095145 BFGS: 310 15:20:48 -44.653924 0.105125 BFGS: 311 15:20:48 -44.654627 0.112224 BFGS: 312 15:20:48 -44.655351 0.119215 BFGS: 313 15:20:48 -44.656074 0.127681 BFGS: 314 15:20:48 -44.656811 0.135577 BFGS: 315 15:20:48 -44.657569 0.143704 BFGS: 316 15:20:48 -44.658368 0.151366 BFGS: 317 15:20:48 -44.659229 0.159004 BFGS: 318 15:20:48 -44.660185 0.166149 BFGS: 319 15:20:48 -44.661273 0.173270 BFGS: 320 15:20:48 -44.662535 0.180040 BFGS: 321 15:20:48 -44.663933 0.187772 BFGS: 322 15:20:48 -44.665255 0.196572 BFGS: 323 15:20:48 -44.666264 0.208844 BFGS: 324 15:20:48 -44.667014 0.218069 BFGS: 325 15:20:48 -44.667683 0.228822 BFGS: 326 15:20:48 -44.668250 0.218713 BFGS: 327 15:20:48 -44.668912 0.221494 BFGS: 328 15:20:48 -44.669522 0.181804 BFGS: 329 15:20:48 -44.670514 0.209558 BFGS: 330 15:20:48 -44.671260 0.152097 BFGS: 331 15:20:48 -44.671869 0.178057 BFGS: 332 15:20:48 -44.672420 0.167262 BFGS: 333 15:20:48 -44.672953 0.166687 BFGS: 334 15:20:48 -44.673406 0.149524 BFGS: 335 15:20:48 -44.673840 0.144493 BFGS: 336 15:20:48 -44.674267 0.130685 BFGS: 337 15:20:48 -44.674710 0.122872 BFGS: 338 15:20:48 -44.675164 0.111326 BFGS: 339 15:20:48 -44.675638 0.101606 BFGS: 340 15:20:48 -44.676126 0.090321 BFGS: 341 15:20:48 -44.676631 0.079172 BFGS: 342 15:20:48 -44.677146 0.067170 BFGS: 343 15:20:48 -44.677669 0.054815 BFGS: 344 15:20:48 -44.678194 0.041873 BFGS: 345 15:20:48 -44.678714 0.041716 BFGS: 346 15:20:48 -44.679195 0.044488 BFGS: 347 15:20:48 -44.679601 0.042794 BFGS: 348 15:20:48 -44.679910 0.033522 BFGS: 349 15:20:48 -44.680054 0.015200 BFGS: 350 15:20:48 -44.680085 0.013557 BFGS: 351 15:20:48 -44.680108 0.006086 BFGS: 352 15:20:48 -44.680113 0.005907 BFGS: 353 15:20:48 -44.680115 0.003605 BFGS: 354 15:20:48 -44.680115 0.001772 BFGS: 355 15:20:48 -44.680116 0.001601 BFGS: 356 15:20:48 -44.680116 0.001787 BFGS: 357 15:20:48 -44.680117 0.002728 BFGS: 358 15:20:48 -44.680119 0.003883 BFGS: 359 15:20:48 -44.680125 0.006593 BFGS: 360 15:20:48 -44.680140 0.010271 BFGS: 361 15:20:48 -44.680179 0.017688 BFGS: 362 15:20:48 -44.680256 0.026212 BFGS: 363 15:20:48 -44.680356 0.043473 BFGS: 364 15:20:48 -44.680482 0.059832 BFGS: 365 15:20:48 -44.680648 0.075234 BFGS: 366 15:20:48 -44.680859 0.082178 BFGS: 367 15:20:49 -44.681101 0.084005 BFGS: 368 15:20:49 -44.681353 0.059134 BFGS: 369 15:20:49 -44.681484 0.099108 BFGS: 370 15:20:49 -44.681619 0.007458 BFGS: 371 15:20:49 -44.681717 0.039311 BFGS: 372 15:20:49 -44.681823 0.055438 BFGS: 373 15:20:49 -44.681901 0.043644 BFGS: 374 15:20:49 -44.681982 0.038503 BFGS: 375 15:20:49 -44.682049 0.006219 BFGS: 376 15:20:49 -44.682075 0.022044 BFGS: 377 15:20:49 -44.682086 0.006961 BFGS: 378 15:20:49 -44.682088 0.001867 BFGS: 379 15:20:49 -44.682089 0.001883 BFGS: 380 15:20:49 -44.682089 0.001909 BFGS: 381 15:20:49 -44.682089 0.001967 BFGS: 382 15:20:49 -44.682090 0.002010 BFGS: 383 15:20:49 -44.682090 0.002699 BFGS: 384 15:20:49 -44.682092 0.004707 BFGS: 385 15:20:49 -44.682097 0.007775 BFGS: 386 15:20:49 -44.682109 0.012361 BFGS: 387 15:20:49 -44.682138 0.018283 BFGS: 388 15:20:49 -44.682210 0.021501 BFGS: 389 15:20:49 -44.682302 0.019133 BFGS: 390 15:20:49 -44.682397 0.015055 BFGS: 391 15:20:49 -44.682497 0.015349 BFGS: 392 15:20:49 -44.682560 0.017050 BFGS: 393 15:20:49 -44.682646 0.011641 BFGS: 394 15:20:49 -44.682705 0.012924 BFGS: 395 15:20:49 -44.682745 0.007366 BFGS: 396 15:20:49 -44.682755 0.010728 BFGS: 397 15:20:49 -44.682756 0.006687 BFGS: 398 15:20:49 -44.682758 0.002652 BFGS: 399 15:20:49 -44.682760 0.005932 BFGS: 400 15:20:49 -44.682760 0.007346 BFGS: 401 15:20:49 -44.682761 0.005206 BFGS: 402 15:20:49 -44.682762 0.001556 BFGS: 403 15:20:49 -44.682763 0.001210 BFGS: 404 15:20:49 -44.682763 0.001265 BFGS: 405 15:20:49 -44.682763 0.001231 BFGS: 406 15:20:49 -44.682763 0.001183 BFGS: 407 15:20:49 -44.682763 0.001182 BFGS: 408 15:20:49 -44.682764 0.002090 BFGS: 409 15:20:49 -44.682766 0.004062 BFGS: 410 15:20:49 -44.682771 0.007258 BFGS: 411 15:20:49 -44.682784 0.012429 BFGS: 412 15:20:49 -44.682812 0.020339 BFGS: 413 15:20:49 -44.682855 0.023983 BFGS: 414 15:20:49 -44.682913 0.039753 BFGS: 415 15:20:49 -44.682965 0.028676 BFGS: 416 15:20:49 -44.683021 0.036069 BFGS: 417 15:20:49 -44.683078 0.030408 BFGS: 418 15:20:49 -44.683132 0.039111 BFGS: 419 15:20:49 -44.683191 0.029677 BFGS: 420 15:20:49 -44.683239 0.040243 BFGS: 421 15:20:49 -44.683300 0.035299 BFGS: 422 15:20:49 -44.683333 0.063532 BFGS: 423 15:20:49 -44.683478 0.042971 BFGS: 424 15:20:49 -44.683648 0.031690 BFGS: 425 15:20:49 -44.683752 0.066979 BFGS: 426 15:20:49 -44.683954 0.086090 BFGS: 427 15:20:49 -44.684070 0.071124 BFGS: 428 15:20:49 -44.684114 0.063020 BFGS: 429 15:20:49 -44.684267 0.039324 BFGS: 430 15:20:49 -44.684367 0.050456 BFGS: 431 15:20:49 -44.684442 0.071183 BFGS: 432 15:20:49 -44.684515 0.088163 BFGS: 433 15:20:49 -44.684596 0.085955 BFGS: 434 15:20:49 -44.684684 0.081362 BFGS: 435 15:20:49 -44.684782 0.069248 BFGS: 436 15:20:49 -44.684885 0.068018 BFGS: 437 15:20:49 -44.684999 0.052117 BFGS: 438 15:20:49 -44.685103 0.060817 BFGS: 439 15:20:49 -44.685234 0.054361 BFGS: 440 15:20:49 -44.685382 0.048984 BFGS: 441 15:20:49 -44.685548 0.042205 BFGS: 442 15:20:49 -44.685716 0.039922 BFGS: 443 15:20:49 -44.685901 0.025753 BFGS: 444 15:20:49 -44.686008 0.055661 BFGS: 445 15:20:49 -44.686166 0.057282 BFGS: 446 15:20:49 -44.686346 0.044792 BFGS: 447 15:20:49 -44.686491 0.048277 BFGS: 448 15:20:50 -44.686651 0.028915 BFGS: 449 15:20:50 -44.686760 0.048138 BFGS: 450 15:20:50 -44.686894 0.043034 BFGS: 451 15:20:50 -44.686974 0.050810 BFGS: 452 15:20:50 -44.687089 0.048897 BFGS: 453 15:20:50 -44.687214 0.032050 BFGS: 454 15:20:50 -44.687301 0.038832 BFGS: 455 15:20:50 -44.687403 0.025029 BFGS: 456 15:20:50 -44.687474 0.033186 BFGS: 457 15:20:50 -44.687553 0.030208 BFGS: 458 15:20:50 -44.687624 0.025989 BFGS: 459 15:20:50 -44.687695 0.022652 BFGS: 460 15:20:50 -44.687751 0.025554 BFGS: 461 15:20:50 -44.687815 0.019561 BFGS: 462 15:20:50 -44.687851 0.028397 BFGS: 463 15:20:50 -44.687902 0.020866 BFGS: 464 15:20:50 -44.687945 0.010433 BFGS: 465 15:20:50 -44.687955 0.024431 BFGS: 466 15:20:50 -44.687976 0.012099 BFGS: 467 15:20:50 -44.687983 0.015756 BFGS: 468 15:20:50 -44.687986 0.009067 BFGS: 469 15:20:50 -44.687987 0.007883 BFGS: 470 15:20:50 -44.687988 0.008647 BFGS: 471 15:20:50 -44.687988 0.008380 BFGS: 472 15:20:50 -44.687989 0.008557 BFGS: 473 15:20:50 -44.687998 0.008990 BFGS: 474 15:20:50 -44.688003 0.008212 BFGS: 475 15:20:50 -44.688024 0.009661 BFGS: 476 15:20:50 -44.688055 0.015952 BFGS: 477 15:20:50 -44.688086 0.018375 BFGS: 478 15:20:50 -44.688114 0.020606 BFGS: 479 15:20:50 -44.688145 0.017250 BFGS: 480 15:20:50 -44.688165 0.020818 BFGS: 481 15:20:50 -44.688188 0.012776 BFGS: 482 15:20:50 -44.688202 0.011924 BFGS: 483 15:20:50 -44.688212 0.008185 BFGS: 484 15:20:50 -44.688215 0.005540 BFGS: 485 15:20:50 -44.688217 0.007366 BFGS: 486 15:20:50 -44.688219 0.006787 BFGS: 487 15:20:50 -44.688220 0.006151 BFGS: 488 15:20:50 -44.688221 0.007655 BFGS: 489 15:20:50 -44.688222 0.010341 BFGS: 490 15:20:50 -44.688223 0.011982 BFGS: 491 15:20:50 -44.688224 0.012121 BFGS: 492 15:20:50 -44.688226 0.010210 BFGS: 493 15:20:50 -44.688230 0.007059 BFGS: 494 15:20:50 -44.688237 0.007180 BFGS: 495 15:20:50 -44.688254 0.010042 BFGS: 496 15:20:50 -44.688286 0.018359 BFGS: 497 15:20:50 -44.688311 0.005589 BFGS: 498 15:20:50 -44.688348 0.019974 BFGS: 499 15:20:50 -44.688447 0.020786 BFGS: 500 15:20:50 -44.688578 0.013468 BFGS: 501 15:20:50 -44.688709 0.027125 BFGS: 502 15:20:50 -44.688807 0.015989 BFGS: 503 15:20:50 -44.688998 0.053113 BFGS: 504 15:20:50 -44.689120 0.050069 BFGS: 505 15:20:50 -44.689252 0.043248 BFGS: 506 15:20:50 -44.689383 0.048878 BFGS: 507 15:20:50 -44.689527 0.039790 BFGS: 508 15:20:50 -44.689661 0.043654 BFGS: 509 15:20:50 -44.689795 0.038465 BFGS: 510 15:20:50 -44.689928 0.042919 BFGS: 511 15:20:50 -44.690039 0.030499 BFGS: 512 15:20:50 -44.690155 0.051021 BFGS: 513 15:20:50 -44.690238 0.038642 BFGS: 514 15:20:50 -44.690313 0.039395 BFGS: 515 15:20:50 -44.690368 0.034352 BFGS: 516 15:20:50 -44.690419 0.027735 BFGS: 517 15:20:50 -44.690451 0.032962 BFGS: 518 15:20:50 -44.690484 0.022104 BFGS: 519 15:20:50 -44.690512 0.025462 BFGS: 520 15:20:50 -44.690542 0.015776 BFGS: 521 15:20:50 -44.690571 0.018748 BFGS: 522 15:20:50 -44.690604 0.013881 BFGS: 523 15:20:50 -44.690637 0.012982 BFGS: 524 15:20:50 -44.690671 0.011389 BFGS: 525 15:20:50 -44.690698 0.008972 BFGS: 526 15:20:50 -44.690722 0.006286 BFGS: 527 15:20:50 -44.690732 0.008735 BFGS: 528 15:20:50 -44.690737 0.006038 BFGS: 529 15:20:50 -44.690739 0.003139 BFGS: 530 15:20:50 -44.690743 0.001732 BFGS: 531 15:20:50 -44.690747 0.008568 BFGS: 532 15:20:50 -44.690750 0.016611 BFGS: 533 15:20:51 -44.690754 0.024919 BFGS: 534 15:20:51 -44.690759 0.032350 BFGS: 535 15:20:51 -44.690765 0.038031 BFGS: 536 15:20:51 -44.690773 0.042692 BFGS: 537 15:20:51 -44.690783 0.047604 BFGS: 538 15:20:51 -44.690795 0.052385 BFGS: 539 15:20:51 -44.690809 0.057459 BFGS: 540 15:20:51 -44.690825 0.061962 BFGS: 541 15:20:51 -44.690843 0.067524 BFGS: 542 15:20:51 -44.690864 0.070070 BFGS: 543 15:20:51 -44.690883 0.078662 BFGS: 544 15:20:51 -44.690907 0.081777 BFGS: 545 15:20:51 -44.690931 0.087442 BFGS: 546 15:20:51 -44.690957 0.091329 BFGS: 547 15:20:51 -44.690985 0.096008 BFGS: 548 15:20:51 -44.691016 0.099552 BFGS: 549 15:20:51 -44.691048 0.103751 BFGS: 550 15:20:51 -44.691083 0.106574 BFGS: 551 15:20:51 -44.691120 0.110740 BFGS: 552 15:20:51 -44.691160 0.112096 BFGS: 553 15:20:51 -44.691200 0.117446 BFGS: 554 15:20:51 -44.691247 0.116302 BFGS: 555 15:20:51 -44.691290 0.122286 BFGS: 556 15:20:51 -44.691342 0.122067 BFGS: 557 15:20:51 -44.691393 0.125749 BFGS: 558 15:20:51 -44.691450 0.126263 BFGS: 559 15:20:51 -44.691510 0.128687 BFGS: 560 15:20:51 -44.691576 0.128897 BFGS: 561 15:20:51 -44.691647 0.130681 BFGS: 562 15:20:51 -44.691723 0.130133 BFGS: 563 15:20:51 -44.691806 0.131681 BFGS: 564 15:20:51 -44.691893 0.130083 BFGS: 565 15:20:51 -44.691990 0.131570 BFGS: 566 15:20:51 -44.692090 0.129289 BFGS: 567 15:20:51 -44.692202 0.129843 BFGS: 568 15:20:51 -44.692318 0.127566 BFGS: 569 15:20:51 -44.692445 0.126751 BFGS: 570 15:20:51 -44.692577 0.124118 BFGS: 571 15:20:51 -44.692720 0.122274 BFGS: 572 15:20:51 -44.692871 0.118311 BFGS: 573 15:20:51 -44.693027 0.116936 BFGS: 574 15:20:51 -44.693207 0.106472 BFGS: 575 15:20:51 -44.693356 0.114091 BFGS: 576 15:20:51 -44.693563 0.098408 BFGS: 577 15:20:51 -44.693743 0.097662 BFGS: 578 15:20:51 -44.693958 0.090647 BFGS: 579 15:20:51 -44.694173 0.084071 BFGS: 580 15:20:51 -44.694422 0.080734 BFGS: 581 15:20:51 -44.694663 0.070266 BFGS: 582 15:20:51 -44.694945 0.066813 BFGS: 583 15:20:51 -44.695243 0.057266 BFGS: 584 15:20:51 -44.695582 0.051147 BFGS: 585 15:20:51 -44.695959 0.041545 BFGS: 586 15:20:51 -44.696383 0.036985 BFGS: 587 15:20:51 -44.696857 0.037535 BFGS: 588 15:20:51 -44.697386 0.035439 BFGS: 589 15:20:51 -44.697978 0.037728 BFGS: 590 15:20:51 -44.698637 0.034083 BFGS: 591 15:20:51 -44.699361 0.042094 BFGS: 592 15:20:51 -44.700186 0.035720 BFGS: 593 15:20:51 -44.700994 0.055150 BFGS: 594 15:20:51 -44.701688 0.063715 BFGS: 595 15:20:51 -44.702127 0.056898 BFGS: 596 15:20:51 -44.702476 0.069937 BFGS: 597 15:20:51 -44.702729 0.059088 BFGS: 598 15:20:51 -44.702939 0.061303 BFGS: 599 15:20:51 -44.703142 0.062926 BFGS: 600 15:20:51 -44.703351 0.062682 BFGS: 601 15:20:51 -44.703575 0.060460 BFGS: 602 15:20:51 -44.703819 0.055016 BFGS: 603 15:20:51 -44.704078 0.045180 BFGS: 604 15:20:51 -44.704348 0.029568 BFGS: 605 15:20:51 -44.704625 0.030592 BFGS: 606 15:20:51 -44.704915 0.058493 BFGS: 607 15:20:51 -44.705304 0.086542 BFGS: 608 15:20:51 -44.705872 0.094933 BFGS: 609 15:20:51 -44.706360 0.087056 BFGS: 610 15:20:51 -44.706786 0.079135 BFGS: 611 15:20:51 -44.707159 0.070743 BFGS: 612 15:20:51 -44.707480 0.063424 BFGS: 613 15:20:51 -44.707749 0.055613 BFGS: 614 15:20:51 -44.707967 0.049547 BFGS: 615 15:20:51 -44.708134 0.041001 BFGS: 616 15:20:51 -44.708255 0.040322 BFGS: 617 15:20:51 -44.708327 0.039597 BFGS: 618 15:20:51 -44.708378 0.054567 BFGS: 619 15:20:51 -44.708497 0.048846 BFGS: 620 15:20:52 -44.708715 0.035668 BFGS: 621 15:20:52 -44.708913 0.017635 BFGS: 622 15:20:52 -44.709074 0.012637 BFGS: 623 15:20:52 -44.709192 0.016950 BFGS: 624 15:20:52 -44.709273 0.014042 BFGS: 625 15:20:52 -44.709318 0.013031 BFGS: 626 15:20:52 -44.709338 0.006141 BFGS: 627 15:20:52 -44.709344 0.017476 BFGS: 628 15:20:52 -44.709354 0.003404 BFGS: 629 15:20:52 -44.709356 0.003758 BFGS: 630 15:20:52 -44.709361 0.004312 BFGS: 631 15:20:52 -44.709363 0.003692 BFGS: 632 15:20:52 -44.709365 0.007495 BFGS: 633 15:20:52 -44.709365 0.009045 BFGS: 634 15:20:52 -44.709366 0.010900 BFGS: 635 15:20:52 -44.709367 0.011719 BFGS: 636 15:20:52 -44.709369 0.013634 BFGS: 637 15:20:52 -44.709373 0.014508 BFGS: 638 15:20:52 -44.709383 0.015486 BFGS: 639 15:20:52 -44.709404 0.007951 BFGS: 640 15:20:52 -44.709434 0.017007 BFGS: 641 15:20:52 -44.709480 0.016165 BFGS: 642 15:20:52 -44.709509 0.034775 BFGS: 643 15:20:52 -44.709536 0.015077 BFGS: 644 15:20:52 -44.709538 0.022001 BFGS: 645 15:20:52 -44.709545 0.021624 BFGS: 646 15:20:52 -44.709554 0.003616 BFGS: 647 15:20:52 -44.709558 0.006287 BFGS: 648 15:20:52 -44.709564 0.008731 BFGS: 649 15:20:52 -44.709568 0.006273 BFGS: 650 15:20:52 -44.709571 0.002741 BFGS: 651 15:20:52 -44.709572 0.003823 BFGS: 652 15:20:52 -44.709572 0.000816 BFGS: 653 15:20:52 -44.709572 0.001083 BFGS: 654 15:20:52 -44.709572 0.000614 BFGS: 655 15:20:52 -44.709572 0.000382 BFGS: 656 15:20:52 -44.709572 0.000061 BFGS: 657 15:20:52 -44.709572 0.000004 BFGS: 658 15:20:52 -44.709572 0.000002 BFGS: 659 15:20:52 -44.709572 0.000001 BFGS: 660 15:20:52 -44.709572 0.000000 Minimization converged after 660 steps. Maximum force component: 6.837128570364712e-09 eV/Angstrom Maximum stress component: 4.8158069111737375e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.23032753e-01 0.00000000e+00 3.88934513e-01] [2.76967247e-01 1.00000000e+00 6.11065487e-01] [2.23032753e-01 5.00000000e-01 3.88934513e-01] [7.76967247e-01 5.00000000e-01 6.11065487e-01] [7.76967244e-01 4.14887310e-18 6.11065483e-01] [2.23032756e-01 1.00000000e+00 3.88934517e-01] [2.76967244e-01 5.00000000e-01 6.11065483e-01] [7.23032756e-01 5.00000000e-01 3.88934517e-01] [9.73032753e-01 7.50000003e-01 1.11065483e-01] [2.69672468e-02 7.50000003e-01 8.88934517e-01] [4.73032753e-01 2.50000003e-01 1.11065483e-01] [5.26967247e-01 2.50000003e-01 8.88934517e-01] [2.69672468e-02 2.49999997e-01 8.88934517e-01] [9.73032753e-01 2.49999997e-01 1.11065483e-01] [5.26967247e-01 7.49999997e-01 8.88934517e-01] [4.73032753e-01 7.49999997e-01 1.11065483e-01]] cellpar = Cell([[11.56397749334651, -4.787891270558543e-16, 3.9483910791980485], [1.1052622573714972e-16, 7.811771962940207, -4.816868051557898e-16], [-1.511288317846269, 2.7726532900863936e-16, 4.426234306978084]]) forces = [[-1.02263703e-09 3.86469197e-27 -1.23489060e-09] [ 1.02263703e-09 -3.86469197e-27 1.23489060e-09] [-1.02263703e-09 3.86469197e-27 -1.23489060e-09] [ 1.02263703e-09 -3.86469197e-27 1.23489060e-09] [ 5.98061328e-10 4.24525617e-26 1.75148320e-09] [-5.98061328e-10 -4.24525617e-26 -1.75148320e-09] [ 5.98061328e-10 4.24525617e-26 1.75148320e-09] [-5.98061328e-10 -4.24525617e-26 -1.75148320e-09] [-6.77474014e-09 -2.17856088e-09 6.83712857e-09] [ 6.77474014e-09 -2.17856088e-09 -6.83712857e-09] [-6.77474014e-09 -2.17856088e-09 6.83712857e-09] [ 6.77474014e-09 -2.17856088e-09 -6.83712857e-09] [ 6.77474014e-09 2.17856088e-09 -6.83712857e-09] [-6.77474014e-09 2.17856088e-09 6.83712857e-09] [ 6.77474014e-09 2.17856088e-09 -6.83712857e-09] [-6.77474014e-09 2.17856088e-09 6.83712857e-09]] stress = [-3.59255057e-11 1.04823135e-11 -3.54156570e-12 -5.55279785e-27 4.81580691e-11 1.09691729e-26] energy per atom = -2.7078644823891644 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_oP4_58_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.