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 15:56:28 116.044503 226.9917 BFGS: 1 15:56:28 56.704561 149.2489 BFGS: 2 15:56:28 45.835870 135.3836 BFGS: 3 15:56:28 37.648759 124.8559 BFGS: 4 15:56:28 30.757387 115.8672 BFGS: 5 15:56:28 24.707447 107.8392 BFGS: 6 15:56:28 19.293005 100.5188 BFGS: 7 15:56:28 14.400748 93.7735 BFGS: 8 15:56:28 9.960262 87.5233 BFGS: 9 15:56:28 5.916939 81.7149 BFGS: 10 15:56:28 2.232765 76.3077 BFGS: 11 15:56:28 -1.126928 71.2697 BFGS: 12 15:56:28 -4.189201 66.5738 BFGS: 13 15:56:28 -6.979974 62.1962 BFGS: 14 15:56:28 -9.491088 58.1628 BFGS: 15 15:56:28 -11.702663 54.5270 BFGS: 16 15:56:28 -13.661702 51.2292 BFGS: 17 15:56:28 -15.405837 48.2220 BFGS: 18 15:56:28 -16.976448 45.4497 BFGS: 19 15:56:28 -18.385333 42.9015 BFGS: 20 15:56:28 -19.651836 40.5515 BFGS: 21 15:56:28 -21.107278 37.8959 BFGS: 22 15:56:28 -22.399583 35.4765 BFGS: 23 15:56:28 -23.550636 33.2638 BFGS: 24 15:56:28 -24.577928 31.2330 BFGS: 25 15:56:28 -25.496244 29.3635 BFGS: 26 15:56:28 -26.317164 27.6380 BFGS: 27 15:56:28 -27.052787 26.0418 BFGS: 28 15:56:28 -27.712323 24.5620 BFGS: 29 15:56:28 -28.303224 23.1876 BFGS: 30 15:56:28 -28.832407 21.9089 BFGS: 31 15:56:28 -29.305892 20.7174 BFGS: 32 15:56:28 -29.729002 19.6056 BFGS: 33 15:56:28 -30.105960 18.5669 BFGS: 34 15:56:28 -30.441877 17.5954 BFGS: 35 15:56:28 -30.739986 16.6858 BFGS: 36 15:56:28 -31.003607 15.8333 BFGS: 37 15:56:28 -31.235242 15.0337 BFGS: 38 15:56:28 -31.438511 14.2830 BFGS: 39 15:56:28 -31.614890 13.5778 BFGS: 40 15:56:28 -31.767503 12.9148 BFGS: 41 15:56:28 -31.897911 12.2911 BFGS: 42 15:56:28 -31.996336 11.7217 BFGS: 43 15:56:28 -32.077359 11.1841 BFGS: 44 15:56:28 -32.142320 10.6766 BFGS: 45 15:56:28 -32.185125 10.2081 BFGS: 46 15:56:28 -32.221979 9.7543 BFGS: 47 15:56:28 -32.245544 9.3253 BFGS: 48 15:56:28 -32.251840 8.9288 BFGS: 49 15:56:28 -32.253862 8.5444 BFGS: 50 15:56:28 -32.245438 8.1807 BFGS: 51 15:56:28 -32.228206 7.8364 BFGS: 52 15:56:28 -32.202440 7.5105 BFGS: 53 15:56:28 -32.168776 7.2018 BFGS: 54 15:56:28 -32.127827 6.9095 BFGS: 55 15:56:28 -32.080162 6.6325 BFGS: 56 15:56:28 -32.026256 6.3700 BFGS: 57 15:56:28 -31.962797 6.1267 BFGS: 58 15:56:28 -31.898118 5.8906 BFGS: 59 15:56:28 -31.825196 5.6714 BFGS: 60 15:56:28 -31.748053 5.4635 BFGS: 61 15:56:28 -31.670027 5.2617 BFGS: 62 15:56:28 -31.588443 5.0703 BFGS: 63 15:56:28 -31.503366 4.8887 BFGS: 64 15:56:28 -31.412572 4.7188 BFGS: 65 15:56:28 -31.321546 4.5552 BFGS: 66 15:56:28 -31.227858 4.3998 BFGS: 67 15:56:28 -31.131763 4.2524 BFGS: 68 15:56:28 -31.033489 4.1124 BFGS: 69 15:56:28 -30.933239 3.9795 BFGS: 70 15:56:28 -30.830838 3.8532 BFGS: 71 15:56:28 -30.727248 3.7332 BFGS: 72 15:56:28 -30.622244 3.6192 BFGS: 73 15:56:28 -30.515999 3.5107 BFGS: 74 15:56:28 -30.408663 3.4076 BFGS: 75 15:56:28 -30.300386 3.3095 BFGS: 76 15:56:28 -30.190910 3.2161 BFGS: 77 15:56:28 -30.081119 3.1271 BFGS: 78 15:56:28 -29.970749 3.0424 BFGS: 79 15:56:28 -29.859728 2.9617 BFGS: 80 15:56:28 -29.748519 2.8847 BFGS: 81 15:56:28 -29.637035 2.8113 BFGS: 82 15:56:28 -29.525356 2.7412 BFGS: 83 15:56:28 -29.413560 2.6742 BFGS: 84 15:56:28 -29.301730 2.6103 BFGS: 85 15:56:28 -29.189928 2.5491 BFGS: 86 15:56:28 -29.078219 2.4906 BFGS: 87 15:56:28 -28.966662 2.4346 BFGS: 88 15:56:28 -28.854985 2.3809 BFGS: 89 15:56:28 -28.743882 2.3294 BFGS: 90 15:56:28 -28.633083 2.2800 BFGS: 91 15:56:28 -28.522623 2.2326 BFGS: 92 15:56:28 -28.412546 2.1870 BFGS: 93 15:56:28 -28.302732 2.1432 BFGS: 94 15:56:28 -28.193515 2.1010 BFGS: 95 15:56:28 -28.084773 2.0603 BFGS: 96 15:56:28 -27.976528 2.0212 BFGS: 97 15:56:28 -27.868808 1.9833 BFGS: 98 15:56:28 -27.761635 1.9468 BFGS: 99 15:56:29 -27.655029 1.9115 BFGS: 100 15:56:29 -27.548723 1.8773 BFGS: 101 15:56:29 -27.443288 1.8442 BFGS: 102 15:56:29 -27.338043 1.8128 BFGS: 103 15:56:29 -27.234214 1.7813 BFGS: 104 15:56:29 -27.131010 1.7507 BFGS: 105 15:56:29 -27.028435 1.7210 BFGS: 106 15:56:29 -26.926499 1.6921 BFGS: 107 15:56:29 -26.825205 1.6639 BFGS: 108 15:56:29 -26.724559 1.6365 BFGS: 109 15:56:29 -26.624563 1.6097 BFGS: 110 15:56:29 -26.525224 1.5836 BFGS: 111 15:56:29 -26.426537 1.5580 BFGS: 112 15:56:29 -26.328508 1.5331 BFGS: 113 15:56:29 -26.231132 1.5086 BFGS: 114 15:56:29 -26.134413 1.4847 BFGS: 115 15:56:29 -26.038346 1.4613 BFGS: 116 15:56:29 -25.942930 1.4383 BFGS: 117 15:56:29 -25.848161 1.4157 BFGS: 118 15:56:29 -25.754035 1.3936 BFGS: 119 15:56:29 -25.660551 1.3718 BFGS: 120 15:56:29 -25.567704 1.3505 BFGS: 121 15:56:29 -25.475491 1.3294 BFGS: 122 15:56:29 -25.383904 1.3087 BFGS: 123 15:56:29 -25.292939 1.2883 BFGS: 124 15:56:29 -25.202593 1.2682 BFGS: 125 15:56:29 -25.112857 1.2484 BFGS: 126 15:56:29 -25.023726 1.2289 BFGS: 127 15:56:29 -24.935195 1.2096 BFGS: 128 15:56:29 -24.847220 1.1906 BFGS: 129 15:56:29 -24.760137 1.1719 BFGS: 130 15:56:29 -24.673732 1.1529 BFGS: 131 15:56:29 -24.587866 1.1342 BFGS: 132 15:56:29 -24.502717 1.1154 BFGS: 133 15:56:29 -24.418156 1.0969 BFGS: 134 15:56:29 -24.334026 1.0787 BFGS: 135 15:56:29 -24.250407 1.0607 BFGS: 136 15:56:29 -24.167475 1.0427 BFGS: 137 15:56:29 -24.085071 1.0248 BFGS: 138 15:56:29 -24.003190 1.0071 BFGS: 139 15:56:29 -23.921824 0.9896 BFGS: 140 15:56:29 -23.840963 0.9722 BFGS: 141 15:56:29 -23.760603 0.9549 BFGS: 142 15:56:29 -23.680768 0.9378 BFGS: 143 15:56:29 -23.601294 0.9209 BFGS: 144 15:56:29 -23.522474 0.9040 BFGS: 145 15:56:29 -23.444029 0.8872 BFGS: 146 15:56:29 -23.366018 0.8706 BFGS: 147 15:56:29 -23.288604 0.8539 BFGS: 148 15:56:29 -23.211524 0.8373 BFGS: 149 15:56:29 -23.134997 0.8208 BFGS: 150 15:56:29 -23.058899 0.8044 BFGS: 151 15:56:29 -22.983229 0.7880 BFGS: 152 15:56:29 -22.907980 0.7717 BFGS: 153 15:56:29 -22.833143 0.7555 BFGS: 154 15:56:29 -22.758709 0.7393 BFGS: 155 15:56:29 -22.684672 0.7231 BFGS: 156 15:56:29 -22.611026 0.7070 BFGS: 157 15:56:29 -22.537762 0.6908 BFGS: 158 15:56:29 -22.464871 0.6747 BFGS: 159 15:56:29 -22.392445 0.6585 BFGS: 160 15:56:29 -22.321103 0.6424 BFGS: 161 15:56:29 -22.250936 0.6263 BFGS: 162 15:56:29 -22.182059 0.6103 BFGS: 163 15:56:29 -22.114615 0.5943 BFGS: 164 15:56:29 -22.048791 0.5783 BFGS: 165 15:56:29 -21.984825 0.5622 BFGS: 166 15:56:29 -21.922997 0.5461 BFGS: 167 15:56:29 -21.863639 0.5297 BFGS: 168 15:56:29 -21.807116 0.5131 BFGS: 169 15:56:29 -21.753815 0.4962 BFGS: 170 15:56:29 -21.704027 0.4789 BFGS: 171 15:56:29 -21.658499 0.4611 BFGS: 172 15:56:29 -21.617382 0.4428 BFGS: 173 15:56:29 -21.581072 0.4240 BFGS: 174 15:56:29 -21.549993 0.4044 BFGS: 175 15:56:29 -21.524560 0.3840 BFGS: 176 15:56:29 -21.505262 0.3628 BFGS: 177 15:56:29 -21.492581 0.3404 BFGS: 178 15:56:29 -21.487545 0.3170 BFGS: 179 15:56:29 -21.490523 0.2924 BFGS: 180 15:56:29 -21.501881 0.2664 BFGS: 181 15:56:29 -21.538678 0.2360 BFGS: 182 15:56:29 -21.583598 0.2165 BFGS: 183 15:56:29 -21.637008 0.2132 BFGS: 184 15:56:29 -21.690947 0.2102 BFGS: 185 15:56:29 -21.745509 0.2073 BFGS: 186 15:56:29 -21.800924 0.2044 BFGS: 187 15:56:29 -21.856832 0.2018 BFGS: 188 15:56:29 -21.913451 0.1992 BFGS: 189 15:56:29 -21.970784 0.1968 BFGS: 190 15:56:29 -22.028830 0.1944 BFGS: 191 15:56:29 -22.087584 0.1920 BFGS: 192 15:56:29 -22.147039 0.1897 BFGS: 193 15:56:29 -22.207190 0.1874 BFGS: 194 15:56:29 -22.268030 0.1851 BFGS: 195 15:56:29 -22.329553 0.1829 BFGS: 196 15:56:29 -22.391858 0.1741 BFGS: 197 15:56:29 -22.453711 0.1783 BFGS: 198 15:56:29 -22.517330 0.1761 BFGS: 199 15:56:29 -22.581737 0.1739 BFGS: 200 15:56:29 -22.646914 0.1717 BFGS: 201 15:56:29 -22.712846 0.1695 BFGS: 202 15:56:29 -22.779518 0.1673 BFGS: 203 15:56:29 -22.846919 0.1725 BFGS: 204 15:56:29 -22.915136 0.1827 BFGS: 205 15:56:29 -22.984026 0.1926 BFGS: 206 15:56:29 -23.052655 0.2029 BFGS: 207 15:56:29 -23.122759 0.2124 BFGS: 208 15:56:29 -23.192616 0.2222 BFGS: 209 15:56:29 -23.263918 0.2311 BFGS: 210 15:56:29 -23.336018 0.2397 BFGS: 211 15:56:29 -23.407955 0.2487 BFGS: 212 15:56:29 -23.480588 0.2575 BFGS: 213 15:56:29 -23.554617 0.2654 BFGS: 214 15:56:29 -23.629420 0.2731 BFGS: 215 15:56:29 -23.704022 0.2812 BFGS: 216 15:56:29 -23.780013 0.2885 BFGS: 217 15:56:29 -23.856759 0.2956 BFGS: 218 15:56:29 -23.933313 0.3032 BFGS: 219 15:56:29 -24.011302 0.3100 BFGS: 220 15:56:29 -24.089160 0.3172 BFGS: 221 15:56:29 -24.167729 0.3241 BFGS: 222 15:56:29 -24.247004 0.3309 BFGS: 223 15:56:29 -24.326966 0.3375 BFGS: 224 15:56:29 -24.407603 0.3440 BFGS: 225 15:56:29 -24.488906 0.3503 BFGS: 226 15:56:29 -24.570864 0.3564 BFGS: 227 15:56:29 -24.653463 0.3624 BFGS: 228 15:56:29 -24.736694 0.3683 BFGS: 229 15:56:29 -24.820549 0.3741 BFGS: 230 15:56:29 -24.905018 0.3798 BFGS: 231 15:56:29 -24.990089 0.3853 BFGS: 232 15:56:29 -25.075756 0.3907 BFGS: 233 15:56:29 -25.162245 0.3961 BFGS: 234 15:56:29 -25.249025 0.4013 BFGS: 235 15:56:29 -25.336367 0.4065 BFGS: 236 15:56:29 -25.424260 0.4115 BFGS: 237 15:56:29 -25.512692 0.4165 BFGS: 238 15:56:29 -25.601649 0.4213 BFGS: 239 15:56:29 -25.691117 0.4260 BFGS: 240 15:56:29 -25.781076 0.4306 BFGS: 241 15:56:29 -25.871511 0.4351 BFGS: 242 15:56:29 -25.962399 0.4395 BFGS: 243 15:56:29 -26.053713 0.4437 BFGS: 244 15:56:29 -26.145430 0.4478 BFGS: 245 15:56:30 -26.237514 0.4517 BFGS: 246 15:56:30 -26.329928 0.4554 BFGS: 247 15:56:30 -26.422631 0.4589 BFGS: 248 15:56:30 -26.515565 0.4622 BFGS: 249 15:56:30 -26.608671 0.4653 BFGS: 250 15:56:30 -26.701881 0.4681 BFGS: 251 15:56:30 -26.795108 0.4705 BFGS: 252 15:56:30 -26.888256 0.4726 BFGS: 253 15:56:30 -26.981211 0.4743 BFGS: 254 15:56:30 -27.073839 0.4755 BFGS: 255 15:56:30 -27.165989 0.4761 BFGS: 256 15:56:30 -27.257488 0.4762 BFGS: 257 15:56:30 -27.348136 0.4755 BFGS: 258 15:56:30 -27.437702 0.4739 BFGS: 259 15:56:30 -27.525927 0.4714 BFGS: 260 15:56:30 -27.612506 0.4678 BFGS: 261 15:56:30 -27.697075 0.4628 BFGS: 262 15:56:30 -27.779196 0.4563 BFGS: 263 15:56:30 -27.857171 0.4481 BFGS: 264 15:56:30 -27.921030 0.4393 BFGS: 265 15:56:30 -27.972593 0.4301 BFGS: 266 15:56:30 -28.013175 0.4205 BFGS: 267 15:56:30 -28.044666 0.4105 BFGS: 268 15:56:30 -28.067910 0.4004 BFGS: 269 15:56:30 -28.083866 0.3902 BFGS: 270 15:56:30 -28.093334 0.3799 BFGS: 271 15:56:30 -28.096991 0.3695 BFGS: 272 15:56:30 -28.095410 0.3592 BFGS: 273 15:56:30 -28.089081 0.3488 BFGS: 274 15:56:30 -28.078427 0.3386 BFGS: 275 15:56:30 -28.063827 0.3284 BFGS: 276 15:56:30 -28.045603 0.3183 BFGS: 277 15:56:30 -28.024046 0.3084 BFGS: 278 15:56:30 -27.999426 0.2986 BFGS: 279 15:56:30 -27.971975 0.2889 BFGS: 280 15:56:30 -27.941917 0.2794 BFGS: 281 15:56:30 -27.909449 0.2700 BFGS: 282 15:56:30 -27.874754 0.2609 BFGS: 283 15:56:30 -27.838003 0.2519 BFGS: 284 15:56:30 -27.799359 0.2431 BFGS: 285 15:56:30 -27.758961 0.2345 BFGS: 286 15:56:30 -27.716953 0.2260 BFGS: 287 15:56:30 -27.673462 0.2178 BFGS: 288 15:56:30 -27.628605 0.2098 BFGS: 289 15:56:30 -27.582492 0.2019 BFGS: 290 15:56:30 -27.535232 0.1943 BFGS: 291 15:56:30 -27.486920 0.1868 BFGS: 292 15:56:30 -27.437643 0.1795 BFGS: 293 15:56:30 -27.386394 0.1725 BFGS: 294 15:56:30 -27.365465 0.1604 BFGS: 295 15:56:30 -27.343220 0.1485 BFGS: 296 15:56:30 -27.319660 0.1368 BFGS: 297 15:56:30 -27.294789 0.1253 BFGS: 298 15:56:30 -27.268610 0.1141 BFGS: 299 15:56:30 -27.241123 0.1031 BFGS: 300 15:56:30 -27.212333 0.0924 BFGS: 301 15:56:30 -27.182239 0.0819 BFGS: 302 15:56:30 -27.150843 0.0718 BFGS: 303 15:56:30 -27.118141 0.0619 BFGS: 304 15:56:30 -27.084131 0.0523 BFGS: 305 15:56:30 -27.048805 0.0431 BFGS: 306 15:56:30 -27.012158 0.0354 BFGS: 307 15:56:30 -26.974169 0.0326 BFGS: 308 15:56:30 -26.934823 0.0317 BFGS: 309 15:56:30 -26.894094 0.0308 BFGS: 310 15:56:30 -26.851945 0.0298 BFGS: 311 15:56:30 -26.808330 0.0286 BFGS: 312 15:56:30 -26.763186 0.0274 BFGS: 313 15:56:30 -26.716427 0.0260 BFGS: 314 15:56:30 -26.667937 0.0245 BFGS: 315 15:56:30 -26.617558 0.0264 BFGS: 316 15:56:30 -26.565062 0.0303 BFGS: 317 15:56:30 -26.510106 0.0334 BFGS: 318 15:56:30 -26.452145 0.0355 BFGS: 319 15:56:30 -26.390223 0.0363 BFGS: 320 15:56:30 -26.322337 0.0352 BFGS: 321 15:56:30 -26.242610 0.0304 BFGS: 322 15:56:30 -26.199057 0.0231 BFGS: 323 15:56:30 -26.174662 0.0100 BFGS: 324 15:56:30 -26.192277 0.0026 BFGS: 325 15:56:30 -26.224818 0.0051 BFGS: 326 15:56:30 -26.237763 0.0036 BFGS: 327 15:56:30 -26.239345 0.0024 BFGS: 328 15:56:30 -26.239197 0.0012 BFGS: 329 15:56:30 -26.238233 0.0003 BFGS: 330 15:56:30 -26.237529 0.0003 BFGS: 331 15:56:30 -26.237422 0.0001 BFGS: 332 15:56:30 -26.237460 0.0000 BFGS: 333 15:56:30 -26.237470 0.0000 BFGS: 334 15:56:30 -26.237471 0.0000 BFGS: 335 15:56:30 -26.237471 0.0000 BFGS: 336 15:56:30 -26.237471 0.0000 BFGS: 337 15:56:30 -26.237471 0.0000 Minimization converged after 337 steps. Maximum force component: 9.105680938174186e-10 eV/Angstrom Maximum stress component: 3.214796211026866e-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 8.21506944e-02]] cellpar = Cell([[6.258109346909473, 5.596479910946969e-17, -9.490039987679992e-17], [-3.1290546734547364, 5.419681674084446, 8.259318998823485e-18], [-1.6411947308313638e-15, -7.396400893518754e-16, 33.21754835211045]]) forces = [[ 2.34569407e-24 2.02752069e-26 -9.10568094e-10] [-3.49604667e-24 -2.02752069e-26 9.10568094e-10] [-1.10536375e-24 2.02752069e-26 -9.10568094e-10] [-2.34569407e-24 -2.02752069e-26 9.10568094e-10] [ 3.49604667e-24 2.01274437e-24 -9.10568094e-10] [ 1.10536375e-24 -2.01274437e-24 9.10568094e-10]] stress = [ 3.21479621e-11 3.21479621e-11 1.90143467e-11 1.09600162e-26 -1.57391514e-26 -6.64434211e-27] energy per atom = -4.3729118023802895 =============================================== ==== 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 15:56:31 112.909594 226.9470 BFGS: 1 15:56:31 53.583473 149.1534 BFGS: 2 15:56:31 43.067914 135.7174 BFGS: 3 15:56:31 35.124255 125.4715 BFGS: 4 15:56:31 28.420643 116.6872 BFGS: 5 15:56:31 22.521952 108.8115 BFGS: 6 15:56:31 17.232360 101.6045 BFGS: 7 15:56:31 12.444831 94.9421 BFGS: 8 15:56:31 8.091490 88.7506 BFGS: 9 15:56:31 4.124715 82.9810 BFGS: 10 15:56:31 0.505931 77.5971 BFGS: 11 15:56:31 -2.794104 72.5698 BFGS: 12 15:56:31 -5.721375 68.0068 BFGS: 13 15:56:31 -8.285992 63.9145 BFGS: 14 15:56:31 -10.551114 60.2150 BFGS: 15 15:56:31 -12.564123 56.8485 BFGS: 16 15:56:31 -14.364595 53.7678 BFGS: 17 15:56:31 -15.980907 50.9352 BFGS: 18 15:56:31 -17.438262 48.3198 BFGS: 19 15:56:31 -18.757534 45.8963 BFGS: 20 15:56:31 -19.954024 43.6435 BFGS: 21 15:56:31 -21.042077 41.5434 BFGS: 22 15:56:31 -22.032907 39.5813 BFGS: 23 15:56:31 -23.165011 37.3910 BFGS: 24 15:56:31 -24.182567 35.3697 BFGS: 25 15:56:31 -25.151855 33.4161 BFGS: 26 15:56:31 -26.024187 31.6075 BFGS: 27 15:56:31 -26.810437 29.9286 BFGS: 28 15:56:31 -27.519824 28.3663 BFGS: 29 15:56:31 -28.160268 26.9093 BFGS: 30 15:56:31 -28.738393 25.5479 BFGS: 31 15:56:31 -29.260630 24.2739 BFGS: 32 15:56:31 -29.730995 23.0796 BFGS: 33 15:56:31 -30.155596 21.9586 BFGS: 34 15:56:31 -30.538502 20.9052 BFGS: 35 15:56:31 -30.882877 19.9140 BFGS: 36 15:56:31 -31.191972 18.9805 BFGS: 37 15:56:31 -31.468692 18.1004 BFGS: 38 15:56:31 -31.715194 17.2700 BFGS: 39 15:56:31 -31.934854 16.4859 BFGS: 40 15:56:31 -32.103973 15.7842 BFGS: 41 15:56:31 -32.278037 15.0788 BFGS: 42 15:56:31 -32.430756 14.4110 BFGS: 43 15:56:31 -32.546917 13.8041 BFGS: 44 15:56:31 -32.663166 13.2018 BFGS: 45 15:56:31 -32.761983 12.6305 BFGS: 46 15:56:31 -32.845047 12.0884 BFGS: 47 15:56:31 -32.906353 11.5853 BFGS: 48 15:56:31 -32.954708 11.1071 BFGS: 49 15:56:31 -32.990995 10.6524 BFGS: 50 15:56:31 -33.016035 10.2200 BFGS: 51 15:56:31 -33.030544 9.8086 BFGS: 52 15:56:31 -33.035253 9.4174 BFGS: 53 15:56:31 -33.030824 9.0451 BFGS: 54 15:56:31 -33.017647 8.6908 BFGS: 55 15:56:31 -32.996298 8.3536 BFGS: 56 15:56:31 -32.967984 8.0327 BFGS: 57 15:56:31 -32.932767 7.7271 BFGS: 58 15:56:31 -32.891125 7.4362 BFGS: 59 15:56:31 -32.843077 7.1592 BFGS: 60 15:56:31 -32.789898 6.8954 BFGS: 61 15:56:31 -32.731545 6.6442 BFGS: 62 15:56:31 -32.668401 6.4048 BFGS: 63 15:56:31 -32.600808 6.1768 BFGS: 64 15:56:31 -32.529085 5.9596 BFGS: 65 15:56:31 -32.453545 5.7526 BFGS: 66 15:56:31 -32.374477 5.5553 BFGS: 67 15:56:31 -32.292156 5.3673 BFGS: 68 15:56:31 -32.206833 5.1881 BFGS: 69 15:56:31 -32.118545 5.0172 BFGS: 70 15:56:31 -32.027924 4.8543 BFGS: 71 15:56:31 -31.934982 4.6989 BFGS: 72 15:56:31 -31.839913 4.5508 BFGS: 73 15:56:31 -31.742106 4.4094 BFGS: 74 15:56:31 -31.643350 4.2745 BFGS: 75 15:56:31 -31.543009 4.1459 BFGS: 76 15:56:31 -31.441229 4.0230 BFGS: 77 15:56:31 -31.338166 3.9058 BFGS: 78 15:56:31 -31.233943 3.7938 BFGS: 79 15:56:31 -31.128334 3.6869 BFGS: 80 15:56:31 -31.021387 3.5855 BFGS: 81 15:56:31 -30.915220 3.4869 BFGS: 82 15:56:31 -30.808320 3.3926 BFGS: 83 15:56:31 -30.700807 3.3025 BFGS: 84 15:56:32 -30.592771 3.2164 BFGS: 85 15:56:32 -30.484298 3.1341 BFGS: 86 15:56:32 -30.375114 3.0553 BFGS: 87 15:56:32 -30.266039 2.9799 BFGS: 88 15:56:32 -30.156761 2.9077 BFGS: 89 15:56:32 -30.047190 2.8386 BFGS: 90 15:56:32 -29.937746 2.7723 BFGS: 91 15:56:32 -29.828304 2.7088 BFGS: 92 15:56:32 -29.718927 2.6479 BFGS: 93 15:56:32 -29.609658 2.5895 BFGS: 94 15:56:32 -29.500560 2.5333 BFGS: 95 15:56:32 -29.391664 2.4794 BFGS: 96 15:56:32 -29.283023 2.4276 BFGS: 97 15:56:32 -29.174670 2.3778 BFGS: 98 15:56:32 -29.066638 2.3299 BFGS: 99 15:56:32 -28.958648 2.2837 BFGS: 100 15:56:32 -28.851366 2.2393 BFGS: 101 15:56:32 -28.744502 2.1964 BFGS: 102 15:56:32 -28.638080 2.1550 BFGS: 103 15:56:32 -28.532124 2.1151 BFGS: 104 15:56:32 -28.426505 2.0765 BFGS: 105 15:56:32 -28.321540 2.0392 BFGS: 106 15:56:32 -28.217107 2.0031 BFGS: 107 15:56:32 -28.113207 1.9682 BFGS: 108 15:56:32 -28.009864 1.9343 BFGS: 109 15:56:32 -27.907090 1.9015 BFGS: 110 15:56:32 -27.804890 1.8697 BFGS: 111 15:56:32 -27.703278 1.8388 BFGS: 112 15:56:32 -27.601985 1.8088 BFGS: 113 15:56:32 -27.501569 1.7795 BFGS: 114 15:56:32 -27.401381 1.7518 BFGS: 115 15:56:32 -27.302637 1.7237 BFGS: 116 15:56:32 -27.204506 1.6963 BFGS: 117 15:56:32 -27.106992 1.6695 BFGS: 118 15:56:32 -27.010093 1.6434 BFGS: 119 15:56:32 -26.913817 1.6180 BFGS: 120 15:56:32 -26.818159 1.5930 BFGS: 121 15:56:32 -26.723124 1.5687 BFGS: 122 15:56:32 -26.628711 1.5448 BFGS: 123 15:56:32 -26.534913 1.5214 BFGS: 124 15:56:32 -26.441734 1.4985 BFGS: 125 15:56:32 -26.349175 1.4760 BFGS: 126 15:56:32 -26.257226 1.4539 BFGS: 127 15:56:32 -26.165887 1.4323 BFGS: 128 15:56:32 -26.075157 1.4110 BFGS: 129 15:56:32 -25.985032 1.3901 BFGS: 130 15:56:32 -25.895505 1.3695 BFGS: 131 15:56:32 -25.806577 1.3492 BFGS: 132 15:56:32 -25.718237 1.3292 BFGS: 133 15:56:32 -25.630485 1.3096 BFGS: 134 15:56:32 -25.543316 1.2902 BFGS: 135 15:56:32 -25.456723 1.2711 BFGS: 136 15:56:32 -25.370701 1.2522 BFGS: 137 15:56:32 -25.285245 1.2336 BFGS: 138 15:56:32 -25.200349 1.2153 BFGS: 139 15:56:32 -25.116009 1.1971 BFGS: 140 15:56:32 -25.032218 1.1792 BFGS: 141 15:56:32 -24.948929 1.1615 BFGS: 142 15:56:32 -24.866269 1.1439 BFGS: 143 15:56:32 -24.784143 1.1265 BFGS: 144 15:56:32 -24.702744 1.1094 BFGS: 145 15:56:32 -24.622250 1.0917 BFGS: 146 15:56:32 -24.542134 1.0743 BFGS: 147 15:56:32 -24.462487 1.0571 BFGS: 148 15:56:32 -24.383521 1.0399 BFGS: 149 15:56:32 -24.305042 1.0227 BFGS: 150 15:56:32 -24.227047 1.0058 BFGS: 151 15:56:32 -24.149528 0.9889 BFGS: 152 15:56:32 -24.072512 0.9722 BFGS: 153 15:56:32 -23.995815 0.9558 BFGS: 154 15:56:32 -23.919759 0.9392 BFGS: 155 15:56:32 -23.844181 0.9227 BFGS: 156 15:56:32 -23.768909 0.9065 BFGS: 157 15:56:32 -23.694254 0.8902 BFGS: 158 15:56:32 -23.620027 0.8739 BFGS: 159 15:56:32 -23.546222 0.8578 BFGS: 160 15:56:32 -23.472866 0.8417 BFGS: 161 15:56:32 -23.399781 0.8258 BFGS: 162 15:56:32 -23.327284 0.8098 BFGS: 163 15:56:32 -23.255184 0.7938 BFGS: 164 15:56:32 -23.183346 0.7780 BFGS: 165 15:56:32 -23.112012 0.7621 BFGS: 166 15:56:32 -23.041047 0.7463 BFGS: 167 15:56:32 -22.970453 0.7306 BFGS: 168 15:56:32 -22.900224 0.7149 BFGS: 169 15:56:32 -22.830352 0.6992 BFGS: 170 15:56:32 -22.760833 0.6836 BFGS: 171 15:56:32 -22.691661 0.6679 BFGS: 172 15:56:32 -22.622828 0.6522 BFGS: 173 15:56:32 -22.554329 0.6364 BFGS: 174 15:56:32 -22.486160 0.6206 BFGS: 175 15:56:32 -22.418314 0.6047 BFGS: 176 15:56:32 -22.350781 0.5886 BFGS: 177 15:56:32 -22.283556 0.5723 BFGS: 178 15:56:32 -22.216633 0.5556 BFGS: 179 15:56:32 -22.149998 0.5386 BFGS: 180 15:56:32 -22.083637 0.5210 BFGS: 181 15:56:32 -22.019492 0.5031 BFGS: 182 15:56:32 -21.958061 0.4849 BFGS: 183 15:56:32 -21.899830 0.4663 BFGS: 184 15:56:32 -21.845338 0.4472 BFGS: 185 15:56:32 -21.795234 0.4273 BFGS: 186 15:56:32 -21.744467 0.4078 BFGS: 187 15:56:32 -21.697983 0.3881 BFGS: 188 15:56:32 -21.653412 0.3685 BFGS: 189 15:56:32 -21.611261 0.3489 BFGS: 190 15:56:32 -21.571637 0.3293 BFGS: 191 15:56:32 -21.534742 0.3095 BFGS: 192 15:56:32 -21.501168 0.2898 BFGS: 193 15:56:32 -21.471032 0.2700 BFGS: 194 15:56:32 -21.444657 0.2500 BFGS: 195 15:56:32 -21.422369 0.2298 BFGS: 196 15:56:32 -21.404496 0.2094 BFGS: 197 15:56:32 -21.391374 0.1886 BFGS: 198 15:56:32 -21.383350 0.1856 BFGS: 199 15:56:32 -21.380756 0.1971 BFGS: 200 15:56:32 -21.393593 0.1952 BFGS: 201 15:56:32 -21.411485 0.1931 BFGS: 202 15:56:32 -21.434758 0.1910 BFGS: 203 15:56:32 -21.463774 0.1887 BFGS: 204 15:56:32 -21.498921 0.1863 BFGS: 205 15:56:32 -21.540148 0.1838 BFGS: 206 15:56:32 -21.582699 0.1815 BFGS: 207 15:56:32 -21.626476 0.1793 BFGS: 208 15:56:32 -21.671391 0.1772 BFGS: 209 15:56:32 -21.717366 0.1752 BFGS: 210 15:56:32 -21.764338 0.1733 BFGS: 211 15:56:32 -21.812247 0.1714 BFGS: 212 15:56:32 -21.861045 0.1696 BFGS: 213 15:56:32 -21.910689 0.1679 BFGS: 214 15:56:32 -21.961145 0.1661 BFGS: 215 15:56:32 -22.012381 0.1748 BFGS: 216 15:56:32 -22.064369 0.1877 BFGS: 217 15:56:32 -22.117245 0.1998 BFGS: 218 15:56:32 -22.170646 0.2117 BFGS: 219 15:56:32 -22.224739 0.2232 BFGS: 220 15:56:32 -22.279511 0.2343 BFGS: 221 15:56:32 -22.334947 0.2450 BFGS: 222 15:56:32 -22.391036 0.2554 BFGS: 223 15:56:32 -22.447768 0.2655 BFGS: 224 15:56:32 -22.505135 0.2753 BFGS: 225 15:56:32 -22.563128 0.2848 BFGS: 226 15:56:32 -22.621741 0.2941 BFGS: 227 15:56:32 -22.680969 0.3031 BFGS: 228 15:56:32 -22.740806 0.3119 BFGS: 229 15:56:32 -22.801329 0.3205 BFGS: 230 15:56:32 -22.862367 0.3288 BFGS: 231 15:56:33 -22.924062 0.3370 BFGS: 232 15:56:33 -22.985986 0.3451 BFGS: 233 15:56:33 -23.048515 0.3530 BFGS: 234 15:56:33 -23.111647 0.3607 BFGS: 235 15:56:33 -23.175325 0.3682 BFGS: 236 15:56:33 -23.240166 0.3751 BFGS: 237 15:56:33 -23.305640 0.3819 BFGS: 238 15:56:33 -23.371397 0.3886 BFGS: 239 15:56:33 -23.437692 0.3952 BFGS: 240 15:56:33 -23.505083 0.4012 BFGS: 241 15:56:33 -23.573044 0.4071 BFGS: 242 15:56:33 -23.641572 0.4128 BFGS: 243 15:56:33 -23.710669 0.4184 BFGS: 244 15:56:33 -23.780335 0.4238 BFGS: 245 15:56:33 -23.850565 0.4291 BFGS: 246 15:56:33 -23.921365 0.4342 BFGS: 247 15:56:33 -23.992772 0.4392 BFGS: 248 15:56:33 -24.064532 0.4441 BFGS: 249 15:56:33 -24.136867 0.4488 BFGS: 250 15:56:33 -24.209773 0.4534 BFGS: 251 15:56:33 -24.283252 0.4578 BFGS: 252 15:56:33 -24.357302 0.4621 BFGS: 253 15:56:33 -24.431927 0.4661 BFGS: 254 15:56:33 -24.507123 0.4701 BFGS: 255 15:56:33 -24.582890 0.4738 BFGS: 256 15:56:33 -24.659233 0.4774 BFGS: 257 15:56:33 -24.736143 0.4808 BFGS: 258 15:56:33 -24.813629 0.4841 BFGS: 259 15:56:33 -24.891686 0.4871 BFGS: 260 15:56:33 -24.970314 0.4900 BFGS: 261 15:56:33 -25.049514 0.4926 BFGS: 262 15:56:33 -25.129286 0.4951 BFGS: 263 15:56:33 -25.209626 0.4973 BFGS: 264 15:56:33 -25.290537 0.4994 BFGS: 265 15:56:33 -25.372015 0.5012 BFGS: 266 15:56:33 -25.454061 0.5028 BFGS: 267 15:56:33 -25.536672 0.5041 BFGS: 268 15:56:33 -25.619846 0.5052 BFGS: 269 15:56:33 -25.703579 0.5060 BFGS: 270 15:56:33 -25.787869 0.5065 BFGS: 271 15:56:33 -25.872709 0.5068 BFGS: 272 15:56:33 -25.958096 0.5067 BFGS: 273 15:56:33 -26.044021 0.5063 BFGS: 274 15:56:33 -26.130481 0.5055 BFGS: 275 15:56:33 -26.217460 0.5044 BFGS: 276 15:56:33 -26.304949 0.5029 BFGS: 277 15:56:33 -26.392932 0.5009 BFGS: 278 15:56:33 -26.481389 0.4985 BFGS: 279 15:56:33 -26.570303 0.4955 BFGS: 280 15:56:33 -26.659638 0.4920 BFGS: 281 15:56:33 -26.749367 0.4879 BFGS: 282 15:56:33 -26.839438 0.4831 BFGS: 283 15:56:33 -26.929795 0.4775 BFGS: 284 15:56:33 -27.020363 0.4711 BFGS: 285 15:56:33 -27.111042 0.4637 BFGS: 286 15:56:33 -27.201701 0.4551 BFGS: 287 15:56:33 -27.292162 0.4451 BFGS: 288 15:56:33 -27.382181 0.4336 BFGS: 289 15:56:33 -27.471434 0.4200 BFGS: 290 15:56:33 -27.559454 0.4039 BFGS: 291 15:56:33 -27.645598 0.3847 BFGS: 292 15:56:33 -27.728934 0.3614 BFGS: 293 15:56:33 -27.808030 0.3328 BFGS: 294 15:56:33 -27.872340 0.3008 BFGS: 295 15:56:33 -27.912513 0.2705 BFGS: 296 15:56:33 -27.932974 0.2421 BFGS: 297 15:56:33 -27.937454 0.2154 BFGS: 298 15:56:33 -27.928942 0.1904 BFGS: 299 15:56:33 -27.909788 0.1670 BFGS: 300 15:56:33 -27.881870 0.1566 BFGS: 301 15:56:33 -27.846692 0.1538 BFGS: 302 15:56:33 -27.805505 0.1509 BFGS: 303 15:56:33 -27.759337 0.1479 BFGS: 304 15:56:33 -27.709081 0.1448 BFGS: 305 15:56:33 -27.655478 0.1416 BFGS: 306 15:56:33 -27.599180 0.1384 BFGS: 307 15:56:33 -27.540736 0.1351 BFGS: 308 15:56:33 -27.480616 0.1318 BFGS: 309 15:56:33 -27.419228 0.1285 BFGS: 310 15:56:33 -27.356912 0.1252 BFGS: 311 15:56:33 -27.293956 0.1219 BFGS: 312 15:56:33 -27.229446 0.0795 BFGS: 313 15:56:33 -27.208686 0.0763 BFGS: 314 15:56:33 -27.186108 0.0731 BFGS: 315 15:56:33 -27.161825 0.0699 BFGS: 316 15:56:33 -27.135936 0.0667 BFGS: 317 15:56:33 -27.108533 0.0635 BFGS: 318 15:56:33 -27.079700 0.0603 BFGS: 319 15:56:33 -27.049511 0.0634 BFGS: 320 15:56:33 -27.018036 0.0669 BFGS: 321 15:56:33 -26.985340 0.0697 BFGS: 322 15:56:33 -26.951473 0.0719 BFGS: 323 15:56:33 -26.916492 0.0733 BFGS: 324 15:56:33 -26.880435 0.0741 BFGS: 325 15:56:33 -26.843345 0.0742 BFGS: 326 15:56:33 -26.805253 0.0738 BFGS: 327 15:56:33 -26.766183 0.0727 BFGS: 328 15:56:33 -26.726155 0.0710 BFGS: 329 15:56:33 -26.685181 0.0686 BFGS: 330 15:56:33 -26.643263 0.0657 BFGS: 331 15:56:33 -26.600388 0.0622 BFGS: 332 15:56:33 -26.556533 0.0580 BFGS: 333 15:56:33 -26.511649 0.0532 BFGS: 334 15:56:33 -26.465657 0.0477 BFGS: 335 15:56:33 -26.418417 0.0415 BFGS: 336 15:56:33 -26.369695 0.0344 BFGS: 337 15:56:33 -26.319022 0.0261 BFGS: 338 15:56:33 -26.265227 0.0162 BFGS: 339 15:56:33 -26.231260 0.0082 BFGS: 340 15:56:33 -26.225314 0.0049 BFGS: 341 15:56:33 -26.225228 0.0023 BFGS: 342 15:56:33 -26.234645 0.0028 BFGS: 343 15:56:33 -26.240608 0.0018 BFGS: 344 15:56:33 -26.241157 0.0013 BFGS: 345 15:56:33 -26.240941 0.0006 BFGS: 346 15:56:33 -26.239777 0.0002 BFGS: 347 15:56:33 -26.238165 0.0003 BFGS: 348 15:56:33 -26.237477 0.0001 BFGS: 349 15:56:33 -26.237439 0.0000 BFGS: 350 15:56:33 -26.237467 0.0000 BFGS: 351 15:56:33 -26.237471 0.0000 BFGS: 352 15:56:33 -26.237471 0.0000 BFGS: 353 15:56:33 -26.237471 0.0000 Minimization converged after 353 steps. Maximum force component: 2.7128655182565724e-09 eV/Angstrom Maximum stress component: 4.8199579492462264e-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([[6.258109361773131, 2.1172954487958632e-16, 1.0573840600235832e-17], [-3.1290546808865654, 5.419681686956747, 6.985273877057958e-17], [-1.932160232830472e-15, -1.8346210486846904e-15, 33.217548590751015]]) forces = [[-1.57798847e-25 3.83510547e-24 2.71286552e-09] [-3.86843528e-24 3.13853660e-24 -2.71286552e-09] [ 2.71808267e-24 -1.14606744e-24 2.71286552e-09] [ 1.57798847e-25 -3.83510547e-24 -2.71286552e-09] [ 4.17377457e-25 8.46401725e-25 2.71286552e-09] [-3.86843528e-24 1.14606744e-24 -2.71286552e-09]] stress = [ 2.21181080e-11 2.21181080e-11 4.81995795e-11 3.02085717e-26 -5.04908546e-26 3.14964555e-27] energy per atom = -4.3729117819915 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0