element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 16:04:20 116.044503 226.991709 BFGS: 1 16:04:20 56.704561 149.248893 BFGS: 2 16:04:20 45.835870 135.383554 BFGS: 3 16:04:20 37.648759 124.855922 BFGS: 4 16:04:20 30.757387 115.867162 BFGS: 5 16:04:20 24.707447 107.839160 BFGS: 6 16:04:20 19.293005 100.518845 BFGS: 7 16:04:20 14.400748 93.773489 BFGS: 8 16:04:20 9.960262 87.523295 BFGS: 9 16:04:20 5.916939 81.714868 BFGS: 10 16:04:20 2.232765 76.307719 BFGS: 11 16:04:20 -1.126928 71.269740 BFGS: 12 16:04:20 -4.189201 66.573817 BFGS: 13 16:04:20 -6.979974 62.196152 BFGS: 14 16:04:20 -9.491088 58.162837 BFGS: 15 16:04:20 -11.702663 54.527050 BFGS: 16 16:04:20 -13.661702 51.229198 BFGS: 17 16:04:20 -15.405837 48.221990 BFGS: 18 16:04:20 -16.976448 45.449655 BFGS: 19 16:04:20 -18.385333 42.901542 BFGS: 20 16:04:20 -19.651836 40.551456 BFGS: 21 16:04:20 -21.107278 37.895862 BFGS: 22 16:04:20 -22.399583 35.476544 BFGS: 23 16:04:20 -23.550636 33.263790 BFGS: 24 16:04:20 -24.577928 31.232954 BFGS: 25 16:04:20 -25.496244 29.363481 BFGS: 26 16:04:20 -26.317164 27.638007 BFGS: 27 16:04:20 -27.052902 26.041794 BFGS: 28 16:04:20 -27.645853 24.665946 BFGS: 29 16:04:20 -28.180192 23.379879 BFGS: 30 16:04:20 -28.721000 22.083297 BFGS: 31 16:04:21 -29.205660 20.874752 BFGS: 32 16:04:21 -29.597170 19.812563 BFGS: 33 16:04:21 -29.988940 18.751075 BFGS: 34 16:04:21 -30.339039 17.757764 BFGS: 35 16:04:21 -30.650614 16.827425 BFGS: 36 16:04:21 -30.926961 15.955365 BFGS: 37 16:04:21 -31.170551 15.137302 BFGS: 38 16:04:21 -31.385015 14.369426 BFGS: 39 16:04:21 -31.571814 13.648210 BFGS: 40 16:04:21 -31.734130 12.970338 BFGS: 41 16:04:21 -31.873529 12.332896 BFGS: 42 16:04:21 -31.981694 11.748535 BFGS: 43 16:04:21 -32.071593 11.197482 BFGS: 44 16:04:21 -32.144643 10.677635 BFGS: 45 16:04:21 -32.202101 10.187050 BFGS: 46 16:04:21 -32.244739 9.723924 BFGS: 47 16:04:21 -32.274303 9.286562 BFGS: 48 16:04:21 -32.291807 8.873431 BFGS: 49 16:04:21 -32.297959 8.483066 BFGS: 50 16:04:21 -32.293222 8.114141 BFGS: 51 16:04:21 -32.274521 7.772153 BFGS: 52 16:04:21 -32.251795 7.441997 BFGS: 53 16:04:21 -32.216648 7.135658 BFGS: 54 16:04:21 -32.178208 6.839915 BFGS: 55 16:04:21 -32.129076 6.565256 BFGS: 56 16:04:21 -32.077272 6.300089 BFGS: 57 16:04:21 -32.019492 6.049068 BFGS: 58 16:04:21 -31.956185 5.811396 BFGS: 59 16:04:21 -31.887808 5.586315 BFGS: 60 16:04:21 -31.814783 5.373121 BFGS: 61 16:04:21 -31.737262 5.171151 BFGS: 62 16:04:21 -31.656047 4.979766 BFGS: 63 16:04:21 -31.571188 4.798398 BFGS: 64 16:04:21 -31.480502 4.628931 BFGS: 65 16:04:22 -31.389500 4.465817 BFGS: 66 16:04:22 -31.295775 4.311158 BFGS: 67 16:04:22 -31.199563 4.164479 BFGS: 68 16:04:22 -31.101115 4.025335 BFGS: 69 16:04:22 -31.000645 3.893307 BFGS: 70 16:04:22 -30.897972 3.767990 BFGS: 71 16:04:22 -30.794073 3.649016 BFGS: 72 16:04:22 -30.688732 3.536022 BFGS: 73 16:04:22 -30.582122 3.428671 BFGS: 74 16:04:22 -30.474398 3.326645 BFGS: 75 16:04:22 -30.365714 3.229640 BFGS: 76 16:04:22 -30.255818 3.137372 BFGS: 77 16:04:22 -30.145593 3.049570 BFGS: 78 16:04:22 -30.034785 2.965979 BFGS: 79 16:04:22 -29.923317 2.886382 BFGS: 80 16:04:22 -29.811658 2.810499 BFGS: 81 16:04:22 -29.699720 2.738140 BFGS: 82 16:04:22 -29.587585 2.669105 BFGS: 83 16:04:22 -29.475340 2.603200 BFGS: 84 16:04:22 -29.363057 2.540244 BFGS: 85 16:04:22 -29.250806 2.480063 BFGS: 86 16:04:22 -29.138654 2.422497 BFGS: 87 16:04:22 -29.026657 2.367391 BFGS: 88 16:04:22 -28.914540 2.314629 BFGS: 89 16:04:22 -28.803010 2.264014 BFGS: 90 16:04:22 -28.691781 2.215452 BFGS: 91 16:04:22 -28.580900 2.168821 BFGS: 92 16:04:22 -28.470404 2.124006 BFGS: 93 16:04:22 -28.360175 2.080857 BFGS: 94 16:04:22 -28.250551 2.039366 BFGS: 95 16:04:22 -28.141406 1.999388 BFGS: 96 16:04:23 -28.032760 1.960833 BFGS: 97 16:04:23 -27.924645 1.923616 BFGS: 98 16:04:23 -27.817079 1.887657 BFGS: 99 16:04:23 -27.710081 1.852883 BFGS: 100 16:04:23 -27.603390 1.819223 BFGS: 101 16:04:23 -27.497567 1.786610 BFGS: 102 16:04:23 -27.391962 1.755639 BFGS: 103 16:04:23 -27.287743 1.724572 BFGS: 104 16:04:23 -27.184149 1.694387 BFGS: 105 16:04:23 -27.081185 1.665032 BFGS: 106 16:04:23 -26.978857 1.636460 BFGS: 107 16:04:23 -26.877173 1.608625 BFGS: 108 16:04:23 -26.776140 1.581484 BFGS: 109 16:04:23 -26.675750 1.555000 BFGS: 110 16:04:23 -26.576016 1.529131 BFGS: 111 16:04:23 -26.476932 1.503846 BFGS: 112 16:04:23 -26.378500 1.479111 BFGS: 113 16:04:23 -26.280721 1.454897 BFGS: 114 16:04:23 -26.183594 1.431175 BFGS: 115 16:04:23 -26.087114 1.407917 BFGS: 116 16:04:23 -25.991281 1.385100 BFGS: 117 16:04:23 -25.896091 1.362700 BFGS: 118 16:04:23 -25.801540 1.340698 BFGS: 119 16:04:23 -25.707627 1.319070 BFGS: 120 16:04:23 -25.614341 1.297800 BFGS: 121 16:04:23 -25.521683 1.276869 BFGS: 122 16:04:23 -25.429648 1.256262 BFGS: 123 16:04:23 -25.338227 1.235963 BFGS: 124 16:04:23 -25.247417 1.215958 BFGS: 125 16:04:23 -25.157211 1.196235 BFGS: 126 16:04:23 -25.067604 1.176779 BFGS: 127 16:04:23 -24.978590 1.157580 BFGS: 128 16:04:23 -24.890122 1.138633 BFGS: 129 16:04:23 -24.802547 1.119950 BFGS: 130 16:04:23 -24.715581 1.101025 BFGS: 131 16:04:23 -24.629317 1.082154 BFGS: 132 16:04:23 -24.543609 1.063485 BFGS: 133 16:04:23 -24.458450 1.045009 BFGS: 134 16:04:23 -24.373863 1.026708 BFGS: 135 16:04:23 -24.289668 1.008723 BFGS: 136 16:04:23 -24.206136 0.990738 BFGS: 137 16:04:23 -24.123123 0.972919 BFGS: 138 16:04:23 -24.040622 0.955257 BFGS: 139 16:04:23 -23.958626 0.937747 BFGS: 140 16:04:23 -23.877128 0.920382 BFGS: 141 16:04:23 -23.796148 0.903143 BFGS: 142 16:04:24 -23.715559 0.886157 BFGS: 143 16:04:24 -23.635441 0.869305 BFGS: 144 16:04:24 -23.555798 0.852580 BFGS: 145 16:04:24 -23.476577 0.835994 BFGS: 146 16:04:24 -23.397942 0.819303 BFGS: 147 16:04:24 -23.319750 0.802712 BFGS: 148 16:04:24 -23.242026 0.786203 BFGS: 149 16:04:24 -23.164502 0.769970 BFGS: 150 16:04:24 -23.087640 0.753522 BFGS: 151 16:04:24 -23.011186 0.737147 BFGS: 152 16:04:24 -22.935135 0.720835 BFGS: 153 16:04:24 -22.859481 0.704572 BFGS: 154 16:04:24 -22.784210 0.688350 BFGS: 155 16:04:24 -22.709319 0.672149 BFGS: 156 16:04:24 -22.634989 0.655993 BFGS: 157 16:04:24 -22.561631 0.639953 BFGS: 158 16:04:24 -22.489301 0.624016 BFGS: 159 16:04:24 -22.418075 0.608168 BFGS: 160 16:04:24 -22.348044 0.592393 BFGS: 161 16:04:24 -22.279331 0.576669 BFGS: 162 16:04:24 -22.212092 0.560971 BFGS: 163 16:04:24 -22.146526 0.545268 BFGS: 164 16:04:24 -22.082882 0.529520 BFGS: 165 16:04:24 -22.021460 0.513681 BFGS: 166 16:04:24 -21.962607 0.497698 BFGS: 167 16:04:24 -21.906701 0.481513 BFGS: 168 16:04:24 -21.854132 0.465064 BFGS: 169 16:04:24 -21.805291 0.448290 BFGS: 170 16:04:24 -21.760444 0.431128 BFGS: 171 16:04:24 -21.720341 0.413489 BFGS: 172 16:04:24 -21.685068 0.395338 BFGS: 173 16:04:24 -21.654986 0.376608 BFGS: 174 16:04:24 -21.630458 0.357234 BFGS: 175 16:04:24 -21.611875 0.337142 BFGS: 176 16:04:24 -21.599662 0.316250 BFGS: 177 16:04:24 -21.594382 0.294452 BFGS: 178 16:04:24 -21.588262 0.272909 BFGS: 179 16:04:25 -21.595657 0.249214 BFGS: 180 16:04:25 -21.624431 0.222521 BFGS: 181 16:04:25 -21.659050 0.215232 BFGS: 182 16:04:25 -21.699997 0.212504 BFGS: 183 16:04:25 -21.748014 0.209448 BFGS: 184 16:04:25 -21.799490 0.206482 BFGS: 185 16:04:25 -21.851691 0.203650 BFGS: 186 16:04:25 -21.904642 0.200926 BFGS: 187 16:04:25 -21.958469 0.190964 BFGS: 188 16:04:25 -22.011400 0.195581 BFGS: 189 16:04:25 -22.065646 0.192978 BFGS: 190 16:04:25 -22.120296 0.190394 BFGS: 191 16:04:25 -22.175378 0.187823 BFGS: 192 16:04:25 -22.230916 0.185263 BFGS: 193 16:04:25 -22.286935 0.182711 BFGS: 194 16:04:25 -22.343452 0.180163 BFGS: 195 16:04:25 -22.400484 0.177617 BFGS: 196 16:04:25 -22.458046 0.175070 BFGS: 197 16:04:25 -22.516153 0.172520 BFGS: 198 16:04:25 -22.574819 0.174946 BFGS: 199 16:04:25 -22.634052 0.190817 BFGS: 200 16:04:25 -22.693866 0.206302 BFGS: 201 16:04:25 -22.754272 0.221418 BFGS: 202 16:04:25 -22.815276 0.236186 BFGS: 203 16:04:25 -22.876978 0.250690 BFGS: 204 16:04:25 -22.939204 0.264804 BFGS: 205 16:04:25 -23.002056 0.278609 BFGS: 206 16:04:25 -23.065545 0.292113 BFGS: 207 16:04:25 -23.129734 0.305333 BFGS: 208 16:04:25 -23.194138 0.318453 BFGS: 209 16:04:25 -23.259728 0.330958 BFGS: 210 16:04:25 -23.326037 0.343155 BFGS: 211 16:04:25 -23.393123 0.355060 BFGS: 212 16:04:25 -23.460560 0.366805 BFGS: 213 16:04:25 -23.529212 0.377970 BFGS: 214 16:04:25 -23.598639 0.388830 BFGS: 215 16:04:25 -23.668898 0.399394 BFGS: 216 16:04:25 -23.739631 0.409742 BFGS: 217 16:04:25 -23.811569 0.419561 BFGS: 218 16:04:25 -23.884326 0.429073 BFGS: 219 16:04:26 -23.957907 0.438284 BFGS: 220 16:04:26 -24.032357 0.447199 BFGS: 221 16:04:26 -24.107447 0.455840 BFGS: 222 16:04:26 -24.183370 0.464182 BFGS: 223 16:04:26 -24.260132 0.472223 BFGS: 224 16:04:26 -24.337734 0.479965 BFGS: 225 16:04:26 -24.416181 0.487406 BFGS: 226 16:04:26 -24.495475 0.494543 BFGS: 227 16:04:26 -24.575620 0.501374 BFGS: 228 16:04:26 -24.656619 0.507895 BFGS: 229 16:04:26 -24.738477 0.514100 BFGS: 230 16:04:26 -24.821196 0.519984 BFGS: 231 16:04:26 -24.904781 0.525540 BFGS: 232 16:04:26 -24.989235 0.530758 BFGS: 233 16:04:26 -25.074563 0.535629 BFGS: 234 16:04:26 -25.160770 0.540141 BFGS: 235 16:04:26 -25.247861 0.544281 BFGS: 236 16:04:26 -25.335835 0.548035 BFGS: 237 16:04:26 -25.424700 0.551386 BFGS: 238 16:04:26 -25.514459 0.554316 BFGS: 239 16:04:26 -25.605113 0.556804 BFGS: 240 16:04:27 -25.696667 0.558825 BFGS: 241 16:04:27 -25.789122 0.560353 BFGS: 242 16:04:27 -25.882481 0.561357 BFGS: 243 16:04:27 -25.976742 0.561802 BFGS: 244 16:04:27 -26.071907 0.561648 BFGS: 245 16:04:27 -26.167973 0.560850 BFGS: 246 16:04:27 -26.264931 0.559355 BFGS: 247 16:04:27 -26.362774 0.557102 BFGS: 248 16:04:27 -26.461490 0.554019 BFGS: 249 16:04:27 -26.561063 0.550025 BFGS: 250 16:04:27 -26.661465 0.545019 BFGS: 251 16:04:27 -26.762662 0.538884 BFGS: 252 16:04:27 -26.864607 0.531478 BFGS: 253 16:04:27 -26.967232 0.522629 BFGS: 254 16:04:27 -27.070448 0.512126 BFGS: 255 16:04:27 -27.174131 0.499707 BFGS: 256 16:04:27 -27.278111 0.485042 BFGS: 257 16:04:27 -27.382147 0.467711 BFGS: 258 16:04:27 -27.485904 0.447159 BFGS: 259 16:04:27 -27.588896 0.422637 BFGS: 260 16:04:27 -27.690402 0.393085 BFGS: 261 16:04:27 -27.789289 0.356901 BFGS: 262 16:04:27 -27.883624 0.311443 BFGS: 263 16:04:27 -27.965933 0.254370 BFGS: 264 16:04:27 -28.007000 0.204702 BFGS: 265 16:04:27 -28.017553 0.199502 BFGS: 266 16:04:27 -28.005886 0.198211 BFGS: 267 16:04:28 -27.978072 0.196238 BFGS: 268 16:04:28 -27.938528 0.193763 BFGS: 269 16:04:28 -27.890492 0.190918 BFGS: 270 16:04:28 -27.836388 0.187796 BFGS: 271 16:04:28 -27.778040 0.184471 BFGS: 272 16:04:28 -27.716839 0.180996 BFGS: 273 16:04:28 -27.653839 0.177414 BFGS: 274 16:04:28 -27.589851 0.173755 BFGS: 275 16:04:28 -27.525473 0.170047 BFGS: 276 16:04:28 -27.461156 0.166307 BFGS: 277 16:04:28 -27.397226 0.162551 BFGS: 278 16:04:28 -27.333922 0.158791 BFGS: 279 16:04:28 -27.271405 0.155036 BFGS: 280 16:04:28 -27.209783 0.151294 BFGS: 281 16:04:28 -27.149127 0.147570 BFGS: 282 16:04:28 -27.089475 0.143868 BFGS: 283 16:04:28 -27.030843 0.140192 BFGS: 284 16:04:28 -26.973228 0.136545 BFGS: 285 16:04:28 -26.916619 0.132928 BFGS: 286 16:04:28 -26.860991 0.129344 BFGS: 287 16:04:28 -26.806321 0.125793 BFGS: 288 16:04:28 -26.752574 0.122276 BFGS: 289 16:04:28 -26.698629 0.115717 BFGS: 290 16:04:28 -26.689875 0.119951 BFGS: 291 16:04:28 -26.680235 0.122916 BFGS: 292 16:04:29 -26.669780 0.124720 BFGS: 293 16:04:29 -26.658565 0.125459 BFGS: 294 16:04:29 -26.646637 0.125220 BFGS: 295 16:04:29 -26.634033 0.124076 BFGS: 296 16:04:29 -26.620781 0.122096 BFGS: 297 16:04:29 -26.606906 0.119344 BFGS: 298 16:04:29 -26.592428 0.115872 BFGS: 299 16:04:29 -26.577362 0.111739 BFGS: 300 16:04:29 -26.561714 0.106987 BFGS: 301 16:04:29 -26.545494 0.101666 BFGS: 302 16:04:29 -26.528705 0.095816 BFGS: 303 16:04:29 -26.511342 0.089474 BFGS: 304 16:04:29 -26.493402 0.082676 BFGS: 305 16:04:29 -26.474870 0.075454 BFGS: 306 16:04:29 -26.455733 0.067837 BFGS: 307 16:04:29 -26.435960 0.059848 BFGS: 308 16:04:29 -26.415516 0.051508 BFGS: 309 16:04:29 -26.394346 0.042833 BFGS: 310 16:04:29 -26.372362 0.033831 BFGS: 311 16:04:29 -26.349430 0.024497 BFGS: 312 16:04:29 -26.325298 0.014806 BFGS: 313 16:04:29 -26.299380 0.004668 BFGS: 314 16:04:29 -26.282260 0.003737 BFGS: 315 16:04:29 -26.277410 0.003548 BFGS: 316 16:04:29 -26.253787 0.007165 BFGS: 317 16:04:29 -26.246347 0.006818 BFGS: 318 16:04:29 -26.245034 0.004585 BFGS: 319 16:04:29 -26.245238 0.002807 BFGS: 320 16:04:29 -26.243623 0.000561 BFGS: 321 16:04:29 -26.240255 0.000342 BFGS: 322 16:04:29 -26.237917 0.000210 BFGS: 323 16:04:29 -26.237467 0.000033 BFGS: 324 16:04:30 -26.237461 0.000001 BFGS: 325 16:04:30 -26.237470 0.000000 BFGS: 326 16:04:30 -26.237471 0.000000 Minimization converged after 326 steps. Maximum force component: 2.5913924863735995e-09 eV/Angstrom Maximum stress component: 4.246128895637575e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.84515972e-01] [4.72597431e-17 2.18432350e-16 4.15484028e-01] [6.66666667e-01 3.33333333e-01 9.17849306e-01] [6.66666667e-01 3.33333333e-01 7.48817361e-01] [3.33333333e-01 6.66666667e-01 2.51182639e-01] [3.33333333e-01 6.66666667e-01 8.21506943e-02]] cellpar = Cell([[6.258109365627887, -2.5864473540417106e-17, 6.357953524685723e-16], [-3.1290546828139436, 5.419681690295051, 5.646142176106224e-16], [2.162382358819971e-15, 4.768822307239548e-15, 33.217548546526835]]) forces = [[ 5.58306964e-24 -2.36449813e-24 -2.59139249e-09] [-9.03412746e-24 4.35696730e-24 2.59139249e-09] [ 3.28236442e-24 -2.36449813e-24 -2.59139249e-09] [-5.58306964e-24 2.36449813e-24 2.59139249e-09] [ 1.07596564e-23 -5.35320188e-24 -2.59139249e-09] [-4.06482898e-25 3.36073271e-24 2.59139249e-09]] stress = [ 2.71241023e-11 2.71241023e-11 4.24612890e-11 -4.04364364e-26 4.50169684e-26 1.26532405e-26] energy per atom = -4.3729117820780194 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 16:04:33 112.909594 226.947030 BFGS: 1 16:04:33 53.583473 149.153363 BFGS: 2 16:04:33 43.067914 135.717351 BFGS: 3 16:04:33 35.124255 125.471526 BFGS: 4 16:04:33 28.420643 116.687246 BFGS: 5 16:04:33 22.521952 108.811483 BFGS: 6 16:04:33 17.232360 101.604456 BFGS: 7 16:04:33 12.444831 94.942066 BFGS: 8 16:04:33 8.091490 88.750640 BFGS: 9 16:04:33 4.124715 82.981002 BFGS: 10 16:04:33 0.505931 77.597134 BFGS: 11 16:04:33 -2.794104 72.569764 BFGS: 12 16:04:33 -5.721375 68.006836 BFGS: 13 16:04:33 -8.285992 63.914471 BFGS: 14 16:04:33 -10.551114 60.214982 BFGS: 15 16:04:33 -12.564123 56.848463 BFGS: 16 16:04:33 -14.364595 53.767844 BFGS: 17 16:04:33 -15.980907 50.935177 BFGS: 18 16:04:33 -17.438262 48.319827 BFGS: 19 16:04:33 -18.757534 45.896348 BFGS: 20 16:04:33 -19.954024 43.643498 BFGS: 21 16:04:33 -21.042077 41.543439 BFGS: 22 16:04:33 -22.032907 39.581281 BFGS: 23 16:04:33 -23.165011 37.390998 BFGS: 24 16:04:33 -24.182567 35.369658 BFGS: 25 16:04:33 -25.151855 33.416072 BFGS: 26 16:04:33 -26.024187 31.607528 BFGS: 27 16:04:33 -26.810437 29.928621 BFGS: 28 16:04:33 -27.519824 28.366272 BFGS: 29 16:04:33 -28.160268 26.909279 BFGS: 30 16:04:33 -28.738393 25.547942 BFGS: 31 16:04:33 -29.260630 24.273864 BFGS: 32 16:04:34 -29.730995 23.079601 BFGS: 33 16:04:34 -30.155596 21.958622 BFGS: 34 16:04:34 -30.538502 20.905194 BFGS: 35 16:04:34 -30.882877 19.914039 BFGS: 36 16:04:34 -31.191972 18.980516 BFGS: 37 16:04:34 -31.468692 18.100444 BFGS: 38 16:04:34 -31.715194 17.270046 BFGS: 39 16:04:34 -31.934788 16.485905 BFGS: 40 16:04:34 -32.129155 15.744894 BFGS: 41 16:04:34 -32.300246 15.044169 BFGS: 42 16:04:34 -32.449834 14.381126 BFGS: 43 16:04:34 -32.579527 13.753380 BFGS: 44 16:04:34 -32.690811 13.158734 BFGS: 45 16:04:34 -32.784579 12.595142 BFGS: 46 16:04:34 -32.862590 12.060851 BFGS: 47 16:04:34 -32.915834 11.570113 BFGS: 48 16:04:34 -32.956651 11.103382 BFGS: 49 16:04:34 -32.985907 10.659349 BFGS: 50 16:04:34 -33.004409 10.236797 BFGS: 51 16:04:34 -33.012868 9.834590 BFGS: 52 16:04:34 -33.011994 9.451651 BFGS: 53 16:04:34 -33.002424 9.086977 BFGS: 54 16:04:34 -32.984534 8.739609 BFGS: 55 16:04:34 -32.958889 8.408698 BFGS: 56 16:04:34 -32.926675 8.093378 BFGS: 57 16:04:34 -32.887918 7.792866 BFGS: 58 16:04:34 -32.843091 7.506418 BFGS: 59 16:04:35 -32.792187 7.233328 BFGS: 60 16:04:35 -32.736472 6.972938 BFGS: 61 16:04:35 -32.675882 6.724618 BFGS: 62 16:04:35 -32.610778 6.487772 BFGS: 63 16:04:35 -32.541483 6.261838 BFGS: 64 16:04:35 -32.468312 6.046284 BFGS: 65 16:04:35 -32.391550 5.840605 BFGS: 66 16:04:35 -32.311475 5.644321 BFGS: 67 16:04:35 -32.228350 5.456976 BFGS: 68 16:04:35 -32.142349 5.278174 BFGS: 69 16:04:35 -32.051488 5.110318 BFGS: 70 16:04:35 -31.960575 4.947273 BFGS: 71 16:04:35 -31.867435 4.791633 BFGS: 72 16:04:35 -31.772258 4.643044 BFGS: 73 16:04:35 -31.674421 4.501165 BFGS: 74 16:04:35 -31.575704 4.365676 BFGS: 75 16:04:35 -31.475457 4.236295 BFGS: 76 16:04:35 -31.372640 4.114016 BFGS: 77 16:04:35 -31.268607 3.997198 BFGS: 78 16:04:35 -31.163520 3.885537 BFGS: 79 16:04:35 -31.059131 3.776787 BFGS: 80 16:04:35 -30.953460 3.672840 BFGS: 81 16:04:35 -30.847389 3.573467 BFGS: 82 16:04:35 -30.740625 3.478436 BFGS: 83 16:04:35 -30.633287 3.387535 BFGS: 84 16:04:35 -30.525458 3.300561 BFGS: 85 16:04:35 -30.417225 3.217315 BFGS: 86 16:04:36 -30.308304 3.137617 BFGS: 87 16:04:36 -30.199512 3.061287 BFGS: 88 16:04:36 -30.090541 2.988156 BFGS: 89 16:04:36 -29.981294 2.918088 BFGS: 90 16:04:36 -29.872182 2.850880 BFGS: 91 16:04:36 -29.763089 2.786416 BFGS: 92 16:04:36 -29.654069 2.724554 BFGS: 93 16:04:36 -29.545170 2.665163 BFGS: 94 16:04:36 -29.436444 2.608118 BFGS: 95 16:04:36 -29.327931 2.553298 BFGS: 96 16:04:36 -29.219673 2.500590 BFGS: 97 16:04:36 -29.111711 2.449884 BFGS: 98 16:04:36 -29.004073 2.401079 BFGS: 99 16:04:36 -28.896473 2.354104 BFGS: 100 16:04:36 -28.789586 2.308803 BFGS: 101 16:04:36 -28.683121 2.265123 BFGS: 102 16:04:36 -28.577099 2.222977 BFGS: 103 16:04:36 -28.471548 2.182288 BFGS: 104 16:04:36 -28.366325 2.142930 BFGS: 105 16:04:36 -28.261762 2.104936 BFGS: 106 16:04:36 -28.157729 2.068179 BFGS: 107 16:04:36 -28.054232 2.032595 BFGS: 108 16:04:37 -27.951292 1.998124 BFGS: 109 16:04:37 -27.848916 1.964705 BFGS: 110 16:04:37 -27.747122 1.932283 BFGS: 111 16:04:37 -27.645911 1.900808 BFGS: 112 16:04:37 -27.545025 1.870227 BFGS: 113 16:04:37 -27.445015 1.840493 BFGS: 114 16:04:37 -27.345214 1.812212 BFGS: 115 16:04:37 -27.246902 1.783603 BFGS: 116 16:04:37 -27.149203 1.755724 BFGS: 117 16:04:37 -27.052122 1.728537 BFGS: 118 16:04:37 -26.955662 1.702005 BFGS: 119 16:04:37 -26.859826 1.676094 BFGS: 120 16:04:38 -26.764608 1.650773 BFGS: 121 16:04:38 -26.670018 1.626009 BFGS: 122 16:04:38 -26.576048 1.601776 BFGS: 123 16:04:38 -26.482705 1.578044 BFGS: 124 16:04:38 -26.389981 1.554789 BFGS: 125 16:04:38 -26.297876 1.531987 BFGS: 126 16:04:38 -26.206388 1.509615 BFGS: 127 16:04:38 -26.115517 1.487651 BFGS: 128 16:04:38 -26.025257 1.466074 BFGS: 129 16:04:38 -25.935606 1.444867 BFGS: 130 16:04:38 -25.846562 1.424011 BFGS: 131 16:04:38 -25.758115 1.403491 BFGS: 132 16:04:38 -25.670265 1.383288 BFGS: 133 16:04:38 -25.583007 1.363389 BFGS: 134 16:04:38 -25.496338 1.343779 BFGS: 135 16:04:38 -25.410249 1.324447 BFGS: 136 16:04:38 -25.324737 1.305378 BFGS: 137 16:04:38 -25.239798 1.286562 BFGS: 138 16:04:39 -25.155424 1.267988 BFGS: 139 16:04:39 -25.071611 1.249646 BFGS: 140 16:04:39 -24.988354 1.231525 BFGS: 141 16:04:39 -24.905644 1.213616 BFGS: 142 16:04:39 -24.823437 1.195917 BFGS: 143 16:04:39 -24.741867 1.178344 BFGS: 144 16:04:39 -24.660830 1.160959 BFGS: 145 16:04:39 -24.580521 1.143849 BFGS: 146 16:04:39 -24.501137 1.126137 BFGS: 147 16:04:39 -24.422263 1.108585 BFGS: 148 16:04:39 -24.343894 1.091188 BFGS: 149 16:04:39 -24.266051 1.073925 BFGS: 150 16:04:39 -24.188541 1.056933 BFGS: 151 16:04:39 -24.111751 1.039848 BFGS: 152 16:04:39 -24.035315 1.023009 BFGS: 153 16:04:39 -23.959312 1.006316 BFGS: 154 16:04:39 -23.883978 0.989518 BFGS: 155 16:04:39 -23.809133 0.972823 BFGS: 156 16:04:39 -23.734586 0.956363 BFGS: 157 16:04:39 -23.660687 0.939770 BFGS: 158 16:04:39 -23.587222 0.923281 BFGS: 159 16:04:39 -23.514184 0.906890 BFGS: 160 16:04:39 -23.441565 0.890594 BFGS: 161 16:04:40 -23.369365 0.874384 BFGS: 162 16:04:40 -23.297575 0.858255 BFGS: 163 16:04:40 -23.226224 0.842185 BFGS: 164 16:04:40 -23.155009 0.826352 BFGS: 165 16:04:40 -23.084523 0.810236 BFGS: 166 16:04:40 -23.014419 0.794179 BFGS: 167 16:04:40 -22.944692 0.778173 BFGS: 168 16:04:40 -22.875333 0.762207 BFGS: 169 16:04:40 -22.806342 0.746272 BFGS: 170 16:04:40 -22.737713 0.730357 BFGS: 171 16:04:40 -22.669440 0.714449 BFGS: 172 16:04:40 -22.601518 0.698530 BFGS: 173 16:04:40 -22.533942 0.682582 BFGS: 174 16:04:40 -22.466709 0.666583 BFGS: 175 16:04:40 -22.399814 0.650507 BFGS: 176 16:04:40 -22.333254 0.634319 BFGS: 177 16:04:40 -22.267023 0.617975 BFGS: 178 16:04:40 -22.201119 0.601421 BFGS: 179 16:04:40 -22.135541 0.584586 BFGS: 180 16:04:40 -22.070280 0.567374 BFGS: 181 16:04:40 -22.005335 0.549656 BFGS: 182 16:04:40 -21.940728 0.531264 BFGS: 183 16:04:40 -21.878509 0.512574 BFGS: 184 16:04:40 -21.819105 0.493476 BFGS: 185 16:04:40 -21.762999 0.473839 BFGS: 186 16:04:40 -21.710740 0.453521 BFGS: 187 16:04:40 -21.662946 0.432354 BFGS: 188 16:04:40 -21.620184 0.410156 BFGS: 189 16:04:40 -21.583630 0.386656 BFGS: 190 16:04:40 -21.553944 0.361644 BFGS: 191 16:04:40 -21.532190 0.334570 BFGS: 192 16:04:40 -21.520309 0.305401 BFGS: 193 16:04:40 -21.519922 0.273406 BFGS: 194 16:04:40 -21.533820 0.237774 BFGS: 195 16:04:40 -21.566190 0.197290 BFGS: 196 16:04:40 -21.618688 0.181275 BFGS: 197 16:04:40 -21.672688 0.177470 BFGS: 198 16:04:40 -21.728073 0.174219 BFGS: 199 16:04:40 -21.784685 0.171335 BFGS: 200 16:04:40 -21.842385 0.168708 BFGS: 201 16:04:40 -21.901065 0.166271 BFGS: 202 16:04:40 -21.960692 0.163805 BFGS: 203 16:04:40 -22.021161 0.157541 BFGS: 204 16:04:40 -22.081312 0.159335 BFGS: 205 16:04:40 -22.143603 0.157379 BFGS: 206 16:04:40 -22.207700 0.155666 BFGS: 207 16:04:40 -22.272984 0.154071 BFGS: 208 16:04:40 -22.339136 0.152531 BFGS: 209 16:04:40 -22.405963 0.151009 BFGS: 210 16:04:40 -22.473349 0.149484 BFGS: 211 16:04:40 -22.541220 0.147939 BFGS: 212 16:04:40 -22.609528 0.146365 BFGS: 213 16:04:40 -22.678244 0.144757 BFGS: 214 16:04:41 -22.747349 0.143110 BFGS: 215 16:04:41 -22.816930 0.141374 BFGS: 216 16:04:41 -22.886641 0.139617 BFGS: 217 16:04:41 -22.956812 0.137731 BFGS: 218 16:04:41 -23.027294 0.137825 BFGS: 219 16:04:41 -23.098156 0.139686 BFGS: 220 16:04:41 -23.169390 0.141570 BFGS: 221 16:04:41 -23.240990 0.143475 BFGS: 222 16:04:41 -23.312951 0.145399 BFGS: 223 16:04:41 -23.385271 0.147341 BFGS: 224 16:04:41 -23.457992 0.152776 BFGS: 225 16:04:41 -23.528517 0.150317 BFGS: 226 16:04:41 -23.602981 0.152770 BFGS: 227 16:04:41 -23.676995 0.158251 BFGS: 228 16:04:41 -23.746681 0.158558 BFGS: 229 16:04:41 -23.819498 0.161454 BFGS: 230 16:04:41 -23.897493 0.163685 BFGS: 231 16:04:41 -23.971333 0.171674 BFGS: 232 16:04:41 -24.047365 0.177529 BFGS: 233 16:04:41 -24.115714 0.192983 BFGS: 234 16:04:41 -24.188814 0.203291 BFGS: 235 16:04:41 -24.261451 0.214311 BFGS: 236 16:04:41 -24.335552 0.224220 BFGS: 237 16:04:41 -24.410370 0.233779 BFGS: 238 16:04:41 -24.485091 0.243618 BFGS: 239 16:04:41 -24.560936 0.252849 BFGS: 240 16:04:41 -24.636766 0.262299 BFGS: 241 16:04:41 -24.713137 0.271549 BFGS: 242 16:04:41 -24.790042 0.280607 BFGS: 243 16:04:41 -24.867470 0.289477 BFGS: 244 16:04:41 -24.945416 0.298164 BFGS: 245 16:04:41 -25.023865 0.306671 BFGS: 246 16:04:41 -25.102809 0.314999 BFGS: 247 16:04:41 -25.182232 0.323148 BFGS: 248 16:04:41 -25.262119 0.331118 BFGS: 249 16:04:41 -25.342453 0.338906 BFGS: 250 16:04:41 -25.423214 0.346507 BFGS: 251 16:04:41 -25.504379 0.353917 BFGS: 252 16:04:41 -25.585922 0.361128 BFGS: 253 16:04:41 -25.667813 0.368132 BFGS: 254 16:04:41 -25.750021 0.374920 BFGS: 255 16:04:41 -25.832508 0.381480 BFGS: 256 16:04:41 -25.915233 0.387798 BFGS: 257 16:04:41 -25.998156 0.393862 BFGS: 258 16:04:41 -26.081227 0.399654 BFGS: 259 16:04:41 -26.164397 0.405158 BFGS: 260 16:04:41 -26.247615 0.410355 BFGS: 261 16:04:41 -26.330828 0.415223 BFGS: 262 16:04:41 -26.413977 0.419740 BFGS: 263 16:04:41 -26.497008 0.423882 BFGS: 264 16:04:41 -26.579861 0.427620 BFGS: 265 16:04:41 -26.662476 0.430925 BFGS: 266 16:04:41 -26.744787 0.433765 BFGS: 267 16:04:41 -26.826734 0.436100 BFGS: 268 16:04:41 -26.908234 0.437889 BFGS: 269 16:04:41 -26.989215 0.439087 BFGS: 270 16:04:41 -27.069589 0.439641 BFGS: 271 16:04:41 -27.149261 0.439492 BFGS: 272 16:04:41 -27.228119 0.438575 BFGS: 273 16:04:41 -27.306034 0.436812 BFGS: 274 16:04:41 -27.382858 0.434119 BFGS: 275 16:04:41 -27.457976 0.430072 BFGS: 276 16:04:42 -27.537672 0.417889 BFGS: 277 16:04:42 -27.615429 0.405653 BFGS: 278 16:04:42 -27.690078 0.393451 BFGS: 279 16:04:42 -27.757016 0.382013 BFGS: 280 16:04:42 -27.816994 0.371256 BFGS: 281 16:04:42 -27.870636 0.361110 BFGS: 282 16:04:42 -27.918461 0.351514 BFGS: 283 16:04:42 -27.960918 0.342419 BFGS: 284 16:04:42 -27.998395 0.333779 BFGS: 285 16:04:42 -28.031233 0.325554 BFGS: 286 16:04:42 -28.059735 0.317711 BFGS: 287 16:04:42 -28.084167 0.310217 BFGS: 288 16:04:42 -28.104774 0.303044 BFGS: 289 16:04:42 -28.121768 0.296167 BFGS: 290 16:04:42 -28.135356 0.289564 BFGS: 291 16:04:42 -28.145717 0.283213 BFGS: 292 16:04:42 -28.153017 0.277096 BFGS: 293 16:04:42 -28.157140 0.271196 BFGS: 294 16:04:42 -28.158763 0.265479 BFGS: 295 16:04:42 -28.157747 0.259952 BFGS: 296 16:04:42 -28.154223 0.254601 BFGS: 297 16:04:42 -28.148302 0.249413 BFGS: 298 16:04:42 -28.140095 0.244376 BFGS: 299 16:04:42 -28.129701 0.239479 BFGS: 300 16:04:42 -28.117215 0.234713 BFGS: 301 16:04:42 -28.102727 0.230069 BFGS: 302 16:04:42 -28.086315 0.225539 BFGS: 303 16:04:42 -28.068063 0.221115 BFGS: 304 16:04:42 -28.048043 0.216789 BFGS: 305 16:04:42 -28.026328 0.212555 BFGS: 306 16:04:42 -28.002982 0.208406 BFGS: 307 16:04:42 -27.978069 0.204337 BFGS: 308 16:04:42 -27.951649 0.200342 BFGS: 309 16:04:42 -27.923782 0.196416 BFGS: 310 16:04:42 -27.894522 0.192555 BFGS: 311 16:04:42 -27.863918 0.188753 BFGS: 312 16:04:42 -27.832022 0.185006 BFGS: 313 16:04:42 -27.798884 0.181311 BFGS: 314 16:04:42 -27.764546 0.177664 BFGS: 315 16:04:42 -27.729054 0.174062 BFGS: 316 16:04:42 -27.692450 0.170501 BFGS: 317 16:04:42 -27.654777 0.166978 BFGS: 318 16:04:42 -27.616069 0.163489 BFGS: 319 16:04:42 -27.576368 0.160033 BFGS: 320 16:04:43 -27.534555 0.156688 BFGS: 321 16:04:43 -27.510783 0.144671 BFGS: 322 16:04:43 -27.485877 0.133056 BFGS: 323 16:04:43 -27.459850 0.121838 BFGS: 324 16:04:43 -27.432712 0.111013 BFGS: 325 16:04:43 -27.404472 0.100580 BFGS: 326 16:04:43 -27.375135 0.090535 BFGS: 327 16:04:43 -27.344707 0.080881 BFGS: 328 16:04:43 -27.313192 0.071613 BFGS: 329 16:04:43 -27.280584 0.062734 BFGS: 330 16:04:43 -27.246889 0.054244 BFGS: 331 16:04:43 -27.212095 0.046145 BFGS: 332 16:04:43 -27.176200 0.044142 BFGS: 333 16:04:43 -27.139187 0.043588 BFGS: 334 16:04:43 -27.101045 0.042959 BFGS: 335 16:04:43 -27.061750 0.042249 BFGS: 336 16:04:43 -27.021278 0.041455 BFGS: 337 16:04:43 -26.979591 0.040571 BFGS: 338 16:04:43 -26.936647 0.039592 BFGS: 339 16:04:43 -26.892389 0.038510 BFGS: 340 16:04:43 -26.846751 0.037319 BFGS: 341 16:04:43 -26.799642 0.036006 BFGS: 342 16:04:43 -26.750945 0.034562 BFGS: 343 16:04:43 -26.700508 0.032970 BFGS: 344 16:04:43 -26.648122 0.031213 BFGS: 345 16:04:43 -26.593501 0.029263 BFGS: 346 16:04:43 -26.536222 0.027081 BFGS: 347 16:04:43 -26.475633 0.024611 BFGS: 348 16:04:43 -26.410614 0.022468 BFGS: 349 16:04:43 -26.338982 0.020015 BFGS: 350 16:04:43 -26.255056 0.014997 BFGS: 351 16:04:43 -26.171223 0.012652 BFGS: 352 16:04:43 -26.137010 0.011915 BFGS: 353 16:04:43 -26.136959 0.012242 BFGS: 354 16:04:43 -26.159267 0.017091 BFGS: 355 16:04:43 -26.191691 0.019329 BFGS: 356 16:04:43 -26.230755 0.019009 BFGS: 357 16:04:43 -26.247691 0.016525 BFGS: 358 16:04:43 -26.258075 0.011781 BFGS: 359 16:04:43 -26.258491 0.004336 BFGS: 360 16:04:43 -26.247563 0.000732 BFGS: 361 16:04:43 -26.238911 0.000587 BFGS: 362 16:04:43 -26.237085 0.000161 BFGS: 363 16:04:43 -26.237239 0.000012 BFGS: 364 16:04:43 -26.237435 0.000010 BFGS: 365 16:04:43 -26.237472 0.000002 BFGS: 366 16:04:43 -26.237471 0.000000 BFGS: 367 16:04:43 -26.237470 0.000000 BFGS: 368 16:04:43 -26.237471 0.000000 BFGS: 369 16:04:43 -26.237471 0.000000 BFGS: 370 16:04:43 -26.237471 0.000000 BFGS: 371 16:04:44 -26.237471 0.000000 BFGS: 372 16:04:44 -26.237471 0.000000 BFGS: 373 16:04:44 -26.237471 0.000000 BFGS: 374 16:04:44 -26.237471 0.000000 Minimization converged after 374 steps. Maximum force component: 2.5869576902921715e-09 eV/Angstrom Maximum stress component: 3.9343226246563326e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.84515972e-01] [0.00000000e+00 7.44511949e-17 4.15484028e-01] [6.66666667e-01 3.33333333e-01 9.17849306e-01] [6.66666667e-01 3.33333333e-01 7.48817361e-01] [3.33333333e-01 6.66666667e-01 2.51182639e-01] [3.33333333e-01 6.66666667e-01 8.21506945e-02]] cellpar = Cell([[6.258109332323017, 3.1322491509098923e-16, 7.560664345247675e-16], [-3.1290546661615086, 5.4196816614522, 1.066955799253489e-15], [1.8482880345274343e-15, 5.93039014950127e-15, 33.21754843527106]]) forces = [[-1.00640932e-24 2.45432348e-24 2.58695769e-09] [-7.19119583e-25 -1.45808890e-24 -2.58695769e-09] [-6.18299603e-24 5.44302721e-24 2.58695769e-09] [ 1.00640932e-24 -2.45432348e-24 -2.58695769e-09] [-5.03264343e-24 5.44302721e-24 2.58695769e-09] [ 1.58158562e-24 -3.45055806e-24 -2.58695769e-09]] stress = [ 1.23944912e-11 1.23944912e-11 3.93432262e-11 -3.55343033e-26 3.41030602e-26 -3.39615984e-26] energy per atom = -4.372911806079007 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0