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 16:49:50 116.044503 226.991709 BFGS: 1 16:49:50 56.704561 149.248893 BFGS: 2 16:49:50 45.835870 135.383554 BFGS: 3 16:49:50 37.648759 124.855922 BFGS: 4 16:49:50 30.757387 115.867162 BFGS: 5 16:49:50 24.707447 107.839160 BFGS: 6 16:49:50 19.293005 100.518845 BFGS: 7 16:49:50 14.400748 93.773489 BFGS: 8 16:49:50 9.960262 87.523295 BFGS: 9 16:49:50 5.916939 81.714868 BFGS: 10 16:49:50 2.232765 76.307719 BFGS: 11 16:49:50 -1.126928 71.269740 BFGS: 12 16:49:50 -4.189201 66.573817 BFGS: 13 16:49:50 -6.979974 62.196152 BFGS: 14 16:49:50 -9.491088 58.162837 BFGS: 15 16:49:50 -11.702663 54.527050 BFGS: 16 16:49:50 -13.661702 51.229198 BFGS: 17 16:49:50 -15.405837 48.221990 BFGS: 18 16:49:50 -16.976448 45.449655 BFGS: 19 16:49:50 -18.385333 42.901542 BFGS: 20 16:49:50 -19.651836 40.551456 BFGS: 21 16:49:50 -21.107278 37.895862 BFGS: 22 16:49:50 -22.399583 35.476544 BFGS: 23 16:49:50 -23.550636 33.263790 BFGS: 24 16:49:50 -24.577928 31.232954 BFGS: 25 16:49:50 -25.496244 29.363481 BFGS: 26 16:49:50 -26.317164 27.638007 BFGS: 27 16:49:50 -27.052787 26.041752 BFGS: 28 16:49:50 -27.712323 24.561998 BFGS: 29 16:49:50 -28.303224 23.187585 BFGS: 30 16:49:50 -28.832407 21.908863 BFGS: 31 16:49:50 -29.305892 20.717358 BFGS: 32 16:49:50 -29.729002 19.605586 BFGS: 33 16:49:50 -30.105960 18.566913 BFGS: 34 16:49:50 -30.441877 17.595428 BFGS: 35 16:49:50 -30.739986 16.685827 BFGS: 36 16:49:50 -31.003607 15.833349 BFGS: 37 16:49:50 -31.235242 15.033683 BFGS: 38 16:49:50 -31.438511 14.283015 BFGS: 39 16:49:50 -31.614890 13.577821 BFGS: 40 16:49:50 -31.767503 12.914816 BFGS: 41 16:49:50 -31.897911 12.291115 BFGS: 42 16:49:50 -31.996336 11.721656 BFGS: 43 16:49:50 -32.077359 11.184134 BFGS: 44 16:49:50 -32.142320 10.676554 BFGS: 45 16:49:50 -32.185125 10.208137 BFGS: 46 16:49:50 -32.221979 9.754322 BFGS: 47 16:49:50 -32.245544 9.325294 BFGS: 48 16:49:50 -32.251840 8.928769 BFGS: 49 16:49:50 -32.253862 8.544414 BFGS: 50 16:49:50 -32.245438 8.180704 BFGS: 51 16:49:50 -32.228206 7.836443 BFGS: 52 16:49:50 -32.202440 7.510507 BFGS: 53 16:49:50 -32.168776 7.201844 BFGS: 54 16:49:50 -32.127827 6.909477 BFGS: 55 16:49:50 -32.080162 6.632484 BFGS: 56 16:49:50 -32.026256 6.370028 BFGS: 57 16:49:50 -31.962797 6.126719 BFGS: 58 16:49:50 -31.898118 5.890595 BFGS: 59 16:49:50 -31.825196 5.671424 BFGS: 60 16:49:50 -31.748053 5.463464 BFGS: 61 16:49:50 -31.670027 5.261710 BFGS: 62 16:49:50 -31.588443 5.070300 BFGS: 63 16:49:50 -31.503366 4.888694 BFGS: 64 16:49:50 -31.412572 4.718806 BFGS: 65 16:49:50 -31.321546 4.555160 BFGS: 66 16:49:50 -31.227858 4.399849 BFGS: 67 16:49:50 -31.131763 4.252417 BFGS: 68 16:49:50 -31.033489 4.112435 BFGS: 69 16:49:50 -30.933239 3.979492 BFGS: 70 16:49:50 -30.830838 3.853203 BFGS: 71 16:49:50 -30.727248 3.733208 BFGS: 72 16:49:50 -30.622244 3.619154 BFGS: 73 16:49:50 -30.515999 3.510716 BFGS: 74 16:49:50 -30.408663 3.407581 BFGS: 75 16:49:50 -30.300386 3.309456 BFGS: 76 16:49:50 -30.190910 3.216060 BFGS: 77 16:49:50 -30.081119 3.127130 BFGS: 78 16:49:50 -29.970749 3.042417 BFGS: 79 16:49:50 -29.859728 2.961706 BFGS: 80 16:49:50 -29.748519 2.884724 BFGS: 81 16:49:50 -29.637035 2.811285 BFGS: 82 16:49:50 -29.525356 2.741191 BFGS: 83 16:49:50 -29.413560 2.674250 BFGS: 84 16:49:50 -29.301730 2.610282 BFGS: 85 16:49:50 -29.189928 2.549118 BFGS: 86 16:49:50 -29.078219 2.490597 BFGS: 87 16:49:50 -28.966662 2.434567 BFGS: 88 16:49:50 -28.854985 2.380912 BFGS: 89 16:49:50 -28.743882 2.329438 BFGS: 90 16:49:50 -28.633083 2.280048 BFGS: 91 16:49:50 -28.522623 2.232624 BFGS: 92 16:49:50 -28.412546 2.187048 BFGS: 93 16:49:50 -28.302732 2.143167 BFGS: 94 16:49:50 -28.193515 2.100982 BFGS: 95 16:49:50 -28.084773 2.060342 BFGS: 96 16:49:50 -27.976528 2.021157 BFGS: 97 16:49:50 -27.868808 1.983342 BFGS: 98 16:49:50 -27.761635 1.946816 BFGS: 99 16:49:50 -27.655029 1.911503 BFGS: 100 16:49:50 -27.548723 1.877336 BFGS: 101 16:49:50 -27.443288 1.844244 BFGS: 102 16:49:50 -27.338043 1.812812 BFGS: 103 16:49:50 -27.234214 1.781317 BFGS: 104 16:49:50 -27.131010 1.750731 BFGS: 105 16:49:50 -27.028435 1.721000 BFGS: 106 16:49:50 -26.926499 1.692076 BFGS: 107 16:49:50 -26.825205 1.663913 BFGS: 108 16:49:50 -26.724559 1.636466 BFGS: 109 16:49:50 -26.624563 1.609695 BFGS: 110 16:49:50 -26.525224 1.583561 BFGS: 111 16:49:51 -26.426537 1.558029 BFGS: 112 16:49:51 -26.328508 1.533066 BFGS: 113 16:49:51 -26.231132 1.508639 BFGS: 114 16:49:51 -26.134413 1.484720 BFGS: 115 16:49:51 -26.038346 1.461282 BFGS: 116 16:49:51 -25.942930 1.438298 BFGS: 117 16:49:51 -25.848161 1.415745 BFGS: 118 16:49:51 -25.754035 1.393600 BFGS: 119 16:49:51 -25.660551 1.371843 BFGS: 120 16:49:51 -25.567704 1.350454 BFGS: 121 16:49:51 -25.475491 1.329413 BFGS: 122 16:49:51 -25.383904 1.308706 BFGS: 123 16:49:51 -25.292939 1.288314 BFGS: 124 16:49:51 -25.202593 1.268224 BFGS: 125 16:49:51 -25.112857 1.248423 BFGS: 126 16:49:51 -25.023726 1.228896 BFGS: 127 16:49:51 -24.935195 1.209631 BFGS: 128 16:49:51 -24.847220 1.190624 BFGS: 129 16:49:51 -24.760137 1.171900 BFGS: 130 16:49:51 -24.673732 1.152914 BFGS: 131 16:49:51 -24.587866 1.134157 BFGS: 132 16:49:51 -24.502717 1.115443 BFGS: 133 16:49:51 -24.418156 1.096914 BFGS: 134 16:49:51 -24.334026 1.078699 BFGS: 135 16:49:51 -24.250407 1.060679 BFGS: 136 16:49:51 -24.167475 1.042661 BFGS: 137 16:49:51 -24.085071 1.024810 BFGS: 138 16:49:51 -24.003190 1.007118 BFGS: 139 16:49:51 -23.921824 0.989579 BFGS: 140 16:49:51 -23.840963 0.972187 BFGS: 141 16:49:51 -23.760603 0.954935 BFGS: 142 16:49:51 -23.680768 0.937804 BFGS: 143 16:49:51 -23.601294 0.920930 BFGS: 144 16:49:51 -23.522474 0.903964 BFGS: 145 16:49:51 -23.444029 0.887230 BFGS: 146 16:49:51 -23.366018 0.870630 BFGS: 147 16:49:51 -23.288604 0.853917 BFGS: 148 16:49:51 -23.211524 0.837348 BFGS: 149 16:49:51 -23.134997 0.820821 BFGS: 150 16:49:51 -23.058899 0.804380 BFGS: 151 16:49:51 -22.983229 0.788015 BFGS: 152 16:49:51 -22.907980 0.771718 BFGS: 153 16:49:51 -22.833143 0.755479 BFGS: 154 16:49:51 -22.758709 0.739288 BFGS: 155 16:49:51 -22.684672 0.723129 BFGS: 156 16:49:51 -22.611026 0.706989 BFGS: 157 16:49:51 -22.537762 0.690849 BFGS: 158 16:49:51 -22.464871 0.674687 BFGS: 159 16:49:51 -22.392445 0.658498 BFGS: 160 16:49:51 -22.321103 0.642389 BFGS: 161 16:49:51 -22.250936 0.626342 BFGS: 162 16:49:51 -22.182059 0.610336 BFGS: 163 16:49:51 -22.114615 0.594342 BFGS: 164 16:49:51 -22.048791 0.578327 BFGS: 165 16:49:51 -21.984825 0.562247 BFGS: 166 16:49:51 -21.922997 0.546055 BFGS: 167 16:49:51 -21.863639 0.529690 BFGS: 168 16:49:51 -21.807116 0.513089 BFGS: 169 16:49:51 -21.753815 0.496182 BFGS: 170 16:49:51 -21.704027 0.478899 BFGS: 171 16:49:51 -21.658499 0.461136 BFGS: 172 16:49:51 -21.617382 0.442848 BFGS: 173 16:49:51 -21.581072 0.423957 BFGS: 174 16:49:51 -21.549993 0.404381 BFGS: 175 16:49:51 -21.524560 0.384034 BFGS: 176 16:49:51 -21.505262 0.362816 BFGS: 177 16:49:51 -21.492581 0.340358 BFGS: 178 16:49:51 -21.487545 0.317000 BFGS: 179 16:49:51 -21.490523 0.292376 BFGS: 180 16:49:51 -21.501881 0.266424 BFGS: 181 16:49:51 -21.538678 0.235985 BFGS: 182 16:49:51 -21.583598 0.216486 BFGS: 183 16:49:51 -21.637008 0.213215 BFGS: 184 16:49:51 -21.690947 0.210160 BFGS: 185 16:49:51 -21.745509 0.207278 BFGS: 186 16:49:51 -21.800924 0.204418 BFGS: 187 16:49:51 -21.856832 0.201780 BFGS: 188 16:49:51 -21.913451 0.199233 BFGS: 189 16:49:51 -21.970784 0.196761 BFGS: 190 16:49:51 -22.028830 0.194351 BFGS: 191 16:49:51 -22.087584 0.191990 BFGS: 192 16:49:51 -22.147039 0.189670 BFGS: 193 16:49:51 -22.207190 0.187381 BFGS: 194 16:49:51 -22.268030 0.185116 BFGS: 195 16:49:51 -22.329553 0.182870 BFGS: 196 16:49:51 -22.391858 0.174070 BFGS: 197 16:49:51 -22.453711 0.178323 BFGS: 198 16:49:51 -22.517330 0.176115 BFGS: 199 16:49:51 -22.581737 0.173920 BFGS: 200 16:49:51 -22.646914 0.171730 BFGS: 201 16:49:51 -22.712846 0.169542 BFGS: 202 16:49:51 -22.779518 0.167349 BFGS: 203 16:49:51 -22.846919 0.172462 BFGS: 204 16:49:51 -22.915136 0.182743 BFGS: 205 16:49:51 -22.984026 0.192646 BFGS: 206 16:49:51 -23.052655 0.202944 BFGS: 207 16:49:51 -23.122759 0.212357 BFGS: 208 16:49:51 -23.192616 0.222162 BFGS: 209 16:49:51 -23.263918 0.231072 BFGS: 210 16:49:51 -23.336018 0.239703 BFGS: 211 16:49:51 -23.407955 0.248731 BFGS: 212 16:49:51 -23.480588 0.257456 BFGS: 213 16:49:51 -23.554617 0.265383 BFGS: 214 16:49:51 -23.629420 0.273088 BFGS: 215 16:49:51 -23.704022 0.281177 BFGS: 216 16:49:51 -23.780013 0.288507 BFGS: 217 16:49:51 -23.856759 0.295647 BFGS: 218 16:49:51 -23.933313 0.303167 BFGS: 219 16:49:51 -24.011302 0.309970 BFGS: 220 16:49:51 -24.089160 0.317155 BFGS: 221 16:49:51 -24.167729 0.324135 BFGS: 222 16:49:51 -24.247004 0.330923 BFGS: 223 16:49:51 -24.326966 0.337534 BFGS: 224 16:49:51 -24.407603 0.343982 BFGS: 225 16:49:51 -24.488906 0.350275 BFGS: 226 16:49:51 -24.570864 0.356425 BFGS: 227 16:49:51 -24.653463 0.362441 BFGS: 228 16:49:51 -24.736694 0.368330 BFGS: 229 16:49:51 -24.820549 0.374099 BFGS: 230 16:49:51 -24.905018 0.379752 BFGS: 231 16:49:51 -24.990089 0.385294 BFGS: 232 16:49:51 -25.075756 0.390730 BFGS: 233 16:49:51 -25.162245 0.396060 BFGS: 234 16:49:51 -25.249025 0.401319 BFGS: 235 16:49:51 -25.336367 0.406474 BFGS: 236 16:49:51 -25.424260 0.411526 BFGS: 237 16:49:51 -25.512692 0.416472 BFGS: 238 16:49:51 -25.601649 0.421310 BFGS: 239 16:49:51 -25.691117 0.426038 BFGS: 240 16:49:51 -25.781076 0.430649 BFGS: 241 16:49:51 -25.871511 0.435137 BFGS: 242 16:49:51 -25.962399 0.439496 BFGS: 243 16:49:51 -26.053713 0.443715 BFGS: 244 16:49:51 -26.145430 0.447784 BFGS: 245 16:49:51 -26.237514 0.451687 BFGS: 246 16:49:51 -26.329928 0.455410 BFGS: 247 16:49:51 -26.422631 0.458934 BFGS: 248 16:49:52 -26.515565 0.462234 BFGS: 249 16:49:52 -26.608671 0.465285 BFGS: 250 16:49:52 -26.701881 0.468056 BFGS: 251 16:49:52 -26.795108 0.470508 BFGS: 252 16:49:52 -26.888256 0.472597 BFGS: 253 16:49:52 -26.981211 0.474272 BFGS: 254 16:49:52 -27.073839 0.475472 BFGS: 255 16:49:52 -27.165989 0.476127 BFGS: 256 16:49:52 -27.257488 0.476152 BFGS: 257 16:49:52 -27.348136 0.475451 BFGS: 258 16:49:52 -27.437702 0.473913 BFGS: 259 16:49:52 -27.525927 0.471403 BFGS: 260 16:49:52 -27.612506 0.467768 BFGS: 261 16:49:52 -27.697075 0.462818 BFGS: 262 16:49:52 -27.779196 0.456330 BFGS: 263 16:49:52 -27.857171 0.448147 BFGS: 264 16:49:52 -27.921030 0.439349 BFGS: 265 16:49:52 -27.972593 0.430078 BFGS: 266 16:49:52 -28.013175 0.420450 BFGS: 267 16:49:52 -28.044666 0.410518 BFGS: 268 16:49:52 -28.067910 0.400403 BFGS: 269 16:49:52 -28.083866 0.390164 BFGS: 270 16:49:52 -28.093334 0.379850 BFGS: 271 16:49:52 -28.096991 0.369503 BFGS: 272 16:49:52 -28.095410 0.359156 BFGS: 273 16:49:52 -28.089081 0.348842 BFGS: 274 16:49:52 -28.078427 0.338586 BFGS: 275 16:49:52 -28.063827 0.328412 BFGS: 276 16:49:52 -28.045603 0.318338 BFGS: 277 16:49:52 -28.024046 0.308387 BFGS: 278 16:49:52 -27.999426 0.298567 BFGS: 279 16:49:52 -27.971975 0.288897 BFGS: 280 16:49:52 -27.941917 0.279384 BFGS: 281 16:49:52 -27.909449 0.270040 BFGS: 282 16:49:52 -27.874754 0.260870 BFGS: 283 16:49:52 -27.838003 0.251883 BFGS: 284 16:49:52 -27.799359 0.243080 BFGS: 285 16:49:52 -27.758961 0.234467 BFGS: 286 16:49:52 -27.716953 0.226045 BFGS: 287 16:49:52 -27.673462 0.217814 BFGS: 288 16:49:52 -27.628605 0.209778 BFGS: 289 16:49:52 -27.582492 0.201933 BFGS: 290 16:49:52 -27.535232 0.194277 BFGS: 291 16:49:52 -27.486920 0.186811 BFGS: 292 16:49:52 -27.437643 0.179532 BFGS: 293 16:49:52 -27.386394 0.172511 BFGS: 294 16:49:52 -27.365465 0.160408 BFGS: 295 16:49:52 -27.343220 0.148504 BFGS: 296 16:49:52 -27.319660 0.136813 BFGS: 297 16:49:52 -27.294789 0.125344 BFGS: 298 16:49:52 -27.268610 0.114110 BFGS: 299 16:49:52 -27.241123 0.103121 BFGS: 300 16:49:52 -27.212333 0.092392 BFGS: 301 16:49:52 -27.182239 0.081934 BFGS: 302 16:49:52 -27.150843 0.071762 BFGS: 303 16:49:52 -27.118141 0.061891 BFGS: 304 16:49:52 -27.084131 0.052334 BFGS: 305 16:49:52 -27.048805 0.043107 BFGS: 306 16:49:52 -27.012158 0.035435 BFGS: 307 16:49:52 -26.974169 0.032562 BFGS: 308 16:49:52 -26.934823 0.031675 BFGS: 309 16:49:52 -26.894094 0.030769 BFGS: 310 16:49:52 -26.851945 0.029757 BFGS: 311 16:49:52 -26.808330 0.028632 BFGS: 312 16:49:52 -26.763186 0.027385 BFGS: 313 16:49:52 -26.716427 0.026010 BFGS: 314 16:49:52 -26.667937 0.024492 BFGS: 315 16:49:52 -26.617558 0.026374 BFGS: 316 16:49:52 -26.565062 0.030290 BFGS: 317 16:49:52 -26.510106 0.033380 BFGS: 318 16:49:52 -26.452145 0.035472 BFGS: 319 16:49:52 -26.390223 0.036268 BFGS: 320 16:49:52 -26.322337 0.035169 BFGS: 321 16:49:52 -26.242610 0.030448 BFGS: 322 16:49:52 -26.199057 0.023115 BFGS: 323 16:49:52 -26.174662 0.010029 BFGS: 324 16:49:52 -26.192277 0.002594 BFGS: 325 16:49:52 -26.224818 0.005149 BFGS: 326 16:49:52 -26.237763 0.003598 BFGS: 327 16:49:52 -26.239345 0.002414 BFGS: 328 16:49:52 -26.239197 0.001238 BFGS: 329 16:49:52 -26.238233 0.000256 BFGS: 330 16:49:52 -26.237529 0.000273 BFGS: 331 16:49:52 -26.237422 0.000090 BFGS: 332 16:49:52 -26.237460 0.000008 BFGS: 333 16:49:52 -26.237470 0.000000 BFGS: 334 16:49:52 -26.237471 0.000000 BFGS: 335 16:49:52 -26.237471 0.000000 BFGS: 336 16:49:52 -26.237471 0.000000 BFGS: 337 16:49:52 -26.237471 0.000000 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 16:49:53 112.909594 226.947030 BFGS: 1 16:49:53 53.583473 149.153363 BFGS: 2 16:49:53 43.067914 135.717351 BFGS: 3 16:49:53 35.124255 125.471526 BFGS: 4 16:49:53 28.420643 116.687246 BFGS: 5 16:49:53 22.521952 108.811483 BFGS: 6 16:49:53 17.232360 101.604456 BFGS: 7 16:49:53 12.444831 94.942066 BFGS: 8 16:49:53 8.091490 88.750640 BFGS: 9 16:49:53 4.124715 82.981002 BFGS: 10 16:49:53 0.505931 77.597134 BFGS: 11 16:49:53 -2.794104 72.569764 BFGS: 12 16:49:53 -5.721375 68.006836 BFGS: 13 16:49:53 -8.285992 63.914471 BFGS: 14 16:49:53 -10.551114 60.214982 BFGS: 15 16:49:53 -12.564123 56.848463 BFGS: 16 16:49:53 -14.364595 53.767844 BFGS: 17 16:49:53 -15.980907 50.935177 BFGS: 18 16:49:53 -17.438262 48.319827 BFGS: 19 16:49:53 -18.757534 45.896348 BFGS: 20 16:49:53 -19.954024 43.643498 BFGS: 21 16:49:53 -21.042077 41.543439 BFGS: 22 16:49:53 -22.032907 39.581281 BFGS: 23 16:49:53 -23.165011 37.390998 BFGS: 24 16:49:53 -24.182567 35.369658 BFGS: 25 16:49:53 -25.151855 33.416072 BFGS: 26 16:49:53 -26.024187 31.607528 BFGS: 27 16:49:53 -26.810437 29.928621 BFGS: 28 16:49:53 -27.519824 28.366272 BFGS: 29 16:49:53 -28.160268 26.909279 BFGS: 30 16:49:53 -28.738393 25.547942 BFGS: 31 16:49:53 -29.260630 24.273864 BFGS: 32 16:49:53 -29.730995 23.079601 BFGS: 33 16:49:53 -30.155596 21.958622 BFGS: 34 16:49:53 -30.538502 20.905194 BFGS: 35 16:49:53 -30.882877 19.914039 BFGS: 36 16:49:53 -31.191972 18.980516 BFGS: 37 16:49:53 -31.468692 18.100444 BFGS: 38 16:49:53 -31.715194 17.270046 BFGS: 39 16:49:53 -31.934854 16.485942 BFGS: 40 16:49:53 -32.103973 15.784155 BFGS: 41 16:49:53 -32.278037 15.078825 BFGS: 42 16:49:53 -32.430756 14.411016 BFGS: 43 16:49:53 -32.546917 13.804140 BFGS: 44 16:49:53 -32.663166 13.201844 BFGS: 45 16:49:53 -32.761983 12.630482 BFGS: 46 16:49:53 -32.845047 12.088425 BFGS: 47 16:49:53 -32.906353 11.585343 BFGS: 48 16:49:53 -32.954708 11.107103 BFGS: 49 16:49:53 -32.990995 10.652385 BFGS: 50 16:49:53 -33.016035 10.219951 BFGS: 51 16:49:53 -33.030544 9.808640 BFGS: 52 16:49:53 -33.035253 9.417353 BFGS: 53 16:49:53 -33.030824 9.045058 BFGS: 54 16:49:53 -33.017647 8.690768 BFGS: 55 16:49:53 -32.996298 8.353597 BFGS: 56 16:49:53 -32.967984 8.032651 BFGS: 57 16:49:53 -32.932767 7.727115 BFGS: 58 16:49:53 -32.891125 7.436214 BFGS: 59 16:49:53 -32.843077 7.159212 BFGS: 60 16:49:53 -32.789898 6.895415 BFGS: 61 16:49:53 -32.731545 6.644163 BFGS: 62 16:49:53 -32.668401 6.404832 BFGS: 63 16:49:53 -32.600808 6.176830 BFGS: 64 16:49:53 -32.529085 5.959598 BFGS: 65 16:49:53 -32.453545 5.752600 BFGS: 66 16:49:53 -32.374477 5.555331 BFGS: 67 16:49:53 -32.292156 5.367312 BFGS: 68 16:49:53 -32.206833 5.188085 BFGS: 69 16:49:53 -32.118545 5.017223 BFGS: 70 16:49:53 -32.027924 4.854306 BFGS: 71 16:49:53 -31.934982 4.698944 BFGS: 72 16:49:53 -31.839913 4.550763 BFGS: 73 16:49:53 -31.742106 4.409411 BFGS: 74 16:49:53 -31.643350 4.274549 BFGS: 75 16:49:53 -31.543009 4.145856 BFGS: 76 16:49:53 -31.441229 4.023029 BFGS: 77 16:49:53 -31.338166 3.905774 BFGS: 78 16:49:53 -31.233943 3.793817 BFGS: 79 16:49:53 -31.128334 3.686910 BFGS: 80 16:49:54 -31.021387 3.585538 BFGS: 81 16:49:54 -30.915220 3.486885 BFGS: 82 16:49:54 -30.808320 3.392629 BFGS: 83 16:49:54 -30.700807 3.302549 BFGS: 84 16:49:54 -30.592771 3.216433 BFGS: 85 16:49:54 -30.484298 3.134078 BFGS: 86 16:49:54 -30.375114 3.055293 BFGS: 87 16:49:54 -30.266039 2.979894 BFGS: 88 16:49:54 -30.156761 2.907708 BFGS: 89 16:49:54 -30.047190 2.838592 BFGS: 90 16:49:54 -29.937746 2.772340 BFGS: 91 16:49:54 -29.828304 2.708827 BFGS: 92 16:49:54 -29.718927 2.647914 BFGS: 93 16:49:54 -29.609658 2.589464 BFGS: 94 16:49:54 -29.500560 2.533348 BFGS: 95 16:49:54 -29.391664 2.479445 BFGS: 96 16:49:54 -29.283023 2.427638 BFGS: 97 16:49:54 -29.174670 2.377817 BFGS: 98 16:49:54 -29.066638 2.329878 BFGS: 99 16:49:54 -28.958648 2.283748 BFGS: 100 16:49:54 -28.851366 2.239270 BFGS: 101 16:49:54 -28.744502 2.196391 BFGS: 102 16:49:54 -28.638080 2.155026 BFGS: 103 16:49:54 -28.532124 2.115092 BFGS: 104 16:49:54 -28.426505 2.076469 BFGS: 105 16:49:54 -28.321540 2.039182 BFGS: 106 16:49:54 -28.217107 2.003109 BFGS: 107 16:49:54 -28.113207 1.968185 BFGS: 108 16:49:54 -28.009864 1.934348 BFGS: 109 16:49:54 -27.907090 1.901540 BFGS: 110 16:49:54 -27.804890 1.869707 BFGS: 111 16:49:54 -27.703278 1.838797 BFGS: 112 16:49:54 -27.601985 1.808758 BFGS: 113 16:49:54 -27.501569 1.779545 BFGS: 114 16:49:54 -27.401381 1.751774 BFGS: 115 16:49:54 -27.302637 1.723664 BFGS: 116 16:49:54 -27.204506 1.696264 BFGS: 117 16:49:54 -27.106992 1.669534 BFGS: 118 16:49:54 -27.010093 1.643441 BFGS: 119 16:49:54 -26.913817 1.617950 BFGS: 120 16:49:54 -26.818159 1.593030 BFGS: 121 16:49:54 -26.723124 1.568651 BFGS: 122 16:49:54 -26.628711 1.544785 BFGS: 123 16:49:54 -26.534913 1.521406 BFGS: 124 16:49:54 -26.441734 1.498488 BFGS: 125 16:49:54 -26.349175 1.476009 BFGS: 126 16:49:54 -26.257226 1.453946 BFGS: 127 16:49:54 -26.165887 1.432280 BFGS: 128 16:49:54 -26.075157 1.410990 BFGS: 129 16:49:54 -25.985032 1.390057 BFGS: 130 16:49:54 -25.895505 1.369466 BFGS: 131 16:49:54 -25.806577 1.349199 BFGS: 132 16:49:54 -25.718237 1.329242 BFGS: 133 16:49:54 -25.630485 1.309580 BFGS: 134 16:49:54 -25.543316 1.290200 BFGS: 135 16:49:54 -25.456723 1.271090 BFGS: 136 16:49:54 -25.370701 1.252237 BFGS: 137 16:49:54 -25.285245 1.233631 BFGS: 138 16:49:54 -25.200349 1.215262 BFGS: 139 16:49:54 -25.116009 1.197119 BFGS: 140 16:49:54 -25.032218 1.179193 BFGS: 141 16:49:54 -24.948929 1.161481 BFGS: 142 16:49:54 -24.866269 1.143904 BFGS: 143 16:49:54 -24.784143 1.126520 BFGS: 144 16:49:54 -24.702744 1.109401 BFGS: 145 16:49:54 -24.622250 1.091723 BFGS: 146 16:49:54 -24.542134 1.074333 BFGS: 147 16:49:54 -24.462487 1.057117 BFGS: 148 16:49:54 -24.383521 1.039858 BFGS: 149 16:49:54 -24.305042 1.022746 BFGS: 150 16:49:54 -24.227047 1.005776 BFGS: 151 16:49:54 -24.149528 0.988942 BFGS: 152 16:49:54 -24.072512 0.972227 BFGS: 153 16:49:54 -23.995815 0.955758 BFGS: 154 16:49:54 -23.919759 0.939195 BFGS: 155 16:49:54 -23.844181 0.922735 BFGS: 156 16:49:54 -23.768909 0.906506 BFGS: 157 16:49:54 -23.694254 0.890156 BFGS: 158 16:49:54 -23.620027 0.873909 BFGS: 159 16:49:54 -23.546222 0.857760 BFGS: 160 16:49:54 -23.472866 0.841689 BFGS: 161 16:49:54 -23.399781 0.825827 BFGS: 162 16:49:54 -23.327284 0.809785 BFGS: 163 16:49:54 -23.255184 0.793819 BFGS: 164 16:49:54 -23.183346 0.777967 BFGS: 165 16:49:54 -23.112012 0.762130 BFGS: 166 16:49:54 -23.041047 0.746349 BFGS: 167 16:49:54 -22.970453 0.730613 BFGS: 168 16:49:54 -22.900224 0.714912 BFGS: 169 16:49:54 -22.830352 0.699235 BFGS: 170 16:49:54 -22.760833 0.683569 BFGS: 171 16:49:54 -22.691661 0.667895 BFGS: 172 16:49:54 -22.622828 0.652196 BFGS: 173 16:49:54 -22.554329 0.636449 BFGS: 174 16:49:54 -22.486160 0.620624 BFGS: 175 16:49:54 -22.418314 0.604684 BFGS: 176 16:49:54 -22.350781 0.588583 BFGS: 177 16:49:54 -22.283556 0.572259 BFGS: 178 16:49:54 -22.216633 0.555630 BFGS: 179 16:49:54 -22.149998 0.538585 BFGS: 180 16:49:54 -22.083637 0.520969 BFGS: 181 16:49:54 -22.019492 0.503113 BFGS: 182 16:49:54 -21.958061 0.484938 BFGS: 183 16:49:54 -21.899830 0.466333 BFGS: 184 16:49:54 -21.845338 0.447168 BFGS: 185 16:49:54 -21.795234 0.427291 BFGS: 186 16:49:54 -21.744467 0.407798 BFGS: 187 16:49:54 -21.697983 0.388123 BFGS: 188 16:49:54 -21.653412 0.368513 BFGS: 189 16:49:54 -21.611261 0.348927 BFGS: 190 16:49:54 -21.571637 0.329342 BFGS: 191 16:49:54 -21.534742 0.309494 BFGS: 192 16:49:54 -21.501168 0.289795 BFGS: 193 16:49:54 -21.471032 0.269977 BFGS: 194 16:49:54 -21.444657 0.249995 BFGS: 195 16:49:54 -21.422369 0.229803 BFGS: 196 16:49:54 -21.404496 0.209351 BFGS: 197 16:49:54 -21.391374 0.188589 BFGS: 198 16:49:54 -21.383350 0.185591 BFGS: 199 16:49:54 -21.380756 0.197125 BFGS: 200 16:49:54 -21.393593 0.195159 BFGS: 201 16:49:54 -21.411485 0.193105 BFGS: 202 16:49:54 -21.434758 0.190953 BFGS: 203 16:49:54 -21.463774 0.188694 BFGS: 204 16:49:54 -21.498921 0.186312 BFGS: 205 16:49:54 -21.540148 0.183823 BFGS: 206 16:49:54 -21.582699 0.181496 BFGS: 207 16:49:54 -21.626476 0.179301 BFGS: 208 16:49:54 -21.671391 0.177215 BFGS: 209 16:49:54 -21.717366 0.175218 BFGS: 210 16:49:54 -21.764338 0.173296 BFGS: 211 16:49:54 -21.812247 0.171436 BFGS: 212 16:49:54 -21.861045 0.169627 BFGS: 213 16:49:54 -21.910689 0.167860 BFGS: 214 16:49:54 -21.961145 0.166128 BFGS: 215 16:49:54 -22.012381 0.174835 BFGS: 216 16:49:54 -22.064369 0.187685 BFGS: 217 16:49:54 -22.117245 0.199814 BFGS: 218 16:49:54 -22.170646 0.211711 BFGS: 219 16:49:54 -22.224739 0.223189 BFGS: 220 16:49:54 -22.279511 0.234281 BFGS: 221 16:49:54 -22.334947 0.245014 BFGS: 222 16:49:54 -22.391036 0.255414 BFGS: 223 16:49:54 -22.447768 0.265503 BFGS: 224 16:49:54 -22.505135 0.275299 BFGS: 225 16:49:54 -22.563128 0.284820 BFGS: 226 16:49:54 -22.621741 0.294080 BFGS: 227 16:49:54 -22.680969 0.303092 BFGS: 228 16:49:54 -22.740806 0.311868 BFGS: 229 16:49:55 -22.801329 0.320496 BFGS: 230 16:49:55 -22.862367 0.328833 BFGS: 231 16:49:55 -22.924062 0.336967 BFGS: 232 16:49:55 -22.985986 0.345085 BFGS: 233 16:49:55 -23.048515 0.352996 BFGS: 234 16:49:55 -23.111647 0.360705 BFGS: 235 16:49:55 -23.175325 0.368212 BFGS: 236 16:49:55 -23.240166 0.375140 BFGS: 237 16:49:55 -23.305640 0.381901 BFGS: 238 16:49:55 -23.371397 0.388626 BFGS: 239 16:49:55 -23.437692 0.395172 BFGS: 240 16:49:55 -23.505083 0.401203 BFGS: 241 16:49:55 -23.573044 0.407079 BFGS: 242 16:49:55 -23.641572 0.412804 BFGS: 243 16:49:55 -23.710669 0.418377 BFGS: 244 16:49:55 -23.780335 0.423799 BFGS: 245 16:49:55 -23.850565 0.429072 BFGS: 246 16:49:55 -23.921365 0.434195 BFGS: 247 16:49:55 -23.992772 0.439171 BFGS: 248 16:49:55 -24.064532 0.444065 BFGS: 249 16:49:55 -24.136867 0.448802 BFGS: 250 16:49:55 -24.209773 0.453381 BFGS: 251 16:49:55 -24.283252 0.457798 BFGS: 252 16:49:55 -24.357302 0.462056 BFGS: 253 16:49:55 -24.431927 0.466149 BFGS: 254 16:49:55 -24.507123 0.470077 BFGS: 255 16:49:55 -24.582890 0.473836 BFGS: 256 16:49:55 -24.659233 0.477422 BFGS: 257 16:49:55 -24.736143 0.480834 BFGS: 258 16:49:55 -24.813629 0.484066 BFGS: 259 16:49:55 -24.891686 0.487112 BFGS: 260 16:49:55 -24.970314 0.489970 BFGS: 261 16:49:55 -25.049514 0.492633 BFGS: 262 16:49:55 -25.129286 0.495092 BFGS: 263 16:49:55 -25.209626 0.497345 BFGS: 264 16:49:55 -25.290537 0.499382 BFGS: 265 16:49:55 -25.372015 0.501194 BFGS: 266 16:49:55 -25.454061 0.502772 BFGS: 267 16:49:55 -25.536672 0.504106 BFGS: 268 16:49:55 -25.619846 0.505185 BFGS: 269 16:49:55 -25.703579 0.505998 BFGS: 270 16:49:55 -25.787869 0.506530 BFGS: 271 16:49:55 -25.872709 0.506767 BFGS: 272 16:49:55 -25.958096 0.506691 BFGS: 273 16:49:55 -26.044021 0.506285 BFGS: 274 16:49:55 -26.130481 0.505527 BFGS: 275 16:49:55 -26.217460 0.504393 BFGS: 276 16:49:55 -26.304949 0.502857 BFGS: 277 16:49:55 -26.392932 0.500888 BFGS: 278 16:49:55 -26.481389 0.498453 BFGS: 279 16:49:55 -26.570303 0.495507 BFGS: 280 16:49:55 -26.659638 0.492007 BFGS: 281 16:49:55 -26.749367 0.487892 BFGS: 282 16:49:55 -26.839438 0.483096 BFGS: 283 16:49:55 -26.929795 0.477536 BFGS: 284 16:49:55 -27.020363 0.471108 BFGS: 285 16:49:55 -27.111042 0.463683 BFGS: 286 16:49:55 -27.201701 0.455099 BFGS: 287 16:49:55 -27.292162 0.445146 BFGS: 288 16:49:55 -27.382181 0.433551 BFGS: 289 16:49:55 -27.471434 0.419953 BFGS: 290 16:49:55 -27.559454 0.403876 BFGS: 291 16:49:55 -27.645598 0.384673 BFGS: 292 16:49:55 -27.728934 0.361430 BFGS: 293 16:49:55 -27.808030 0.332797 BFGS: 294 16:49:55 -27.872340 0.300790 BFGS: 295 16:49:55 -27.912513 0.270549 BFGS: 296 16:49:55 -27.932974 0.242101 BFGS: 297 16:49:55 -27.937454 0.215410 BFGS: 298 16:49:55 -27.928942 0.190411 BFGS: 299 16:49:55 -27.909788 0.167040 BFGS: 300 16:49:55 -27.881870 0.156579 BFGS: 301 16:49:55 -27.846692 0.153821 BFGS: 302 16:49:55 -27.805505 0.150916 BFGS: 303 16:49:55 -27.759337 0.147897 BFGS: 304 16:49:55 -27.709081 0.144786 BFGS: 305 16:49:55 -27.655478 0.141607 BFGS: 306 16:49:55 -27.599180 0.138375 BFGS: 307 16:49:55 -27.540736 0.135106 BFGS: 308 16:49:55 -27.480616 0.131813 BFGS: 309 16:49:55 -27.419228 0.128504 BFGS: 310 16:49:55 -27.356912 0.125190 BFGS: 311 16:49:55 -27.293956 0.121878 BFGS: 312 16:49:55 -27.229446 0.079480 BFGS: 313 16:49:55 -27.208686 0.076320 BFGS: 314 16:49:55 -27.186108 0.073134 BFGS: 315 16:49:55 -27.161825 0.069931 BFGS: 316 16:49:55 -27.135936 0.066715 BFGS: 317 16:49:55 -27.108533 0.063492 BFGS: 318 16:49:55 -27.079700 0.060267 BFGS: 319 16:49:55 -27.049511 0.063401 BFGS: 320 16:49:55 -27.018036 0.066924 BFGS: 321 16:49:55 -26.985340 0.069735 BFGS: 322 16:49:55 -26.951473 0.071854 BFGS: 323 16:49:55 -26.916492 0.073301 BFGS: 324 16:49:55 -26.880435 0.074092 BFGS: 325 16:49:55 -26.843345 0.074242 BFGS: 326 16:49:55 -26.805253 0.073763 BFGS: 327 16:49:55 -26.766183 0.072666 BFGS: 328 16:49:55 -26.726155 0.070958 BFGS: 329 16:49:55 -26.685181 0.068644 BFGS: 330 16:49:55 -26.643263 0.065723 BFGS: 331 16:49:55 -26.600388 0.062191 BFGS: 332 16:49:55 -26.556533 0.058035 BFGS: 333 16:49:55 -26.511649 0.053230 BFGS: 334 16:49:55 -26.465657 0.047737 BFGS: 335 16:49:55 -26.418417 0.041488 BFGS: 336 16:49:55 -26.369695 0.034362 BFGS: 337 16:49:55 -26.319022 0.026121 BFGS: 338 16:49:55 -26.265227 0.016165 BFGS: 339 16:49:55 -26.231260 0.008188 BFGS: 340 16:49:55 -26.225314 0.004944 BFGS: 341 16:49:55 -26.225228 0.002284 BFGS: 342 16:49:55 -26.234645 0.002849 BFGS: 343 16:49:55 -26.240608 0.001771 BFGS: 344 16:49:55 -26.241157 0.001284 BFGS: 345 16:49:55 -26.240941 0.000614 BFGS: 346 16:49:55 -26.239777 0.000237 BFGS: 347 16:49:55 -26.238165 0.000287 BFGS: 348 16:49:55 -26.237477 0.000130 BFGS: 349 16:49:55 -26.237439 0.000017 BFGS: 350 16:49:55 -26.237467 0.000000 BFGS: 351 16:49:55 -26.237471 0.000000 BFGS: 352 16:49:55 -26.237471 0.000000 BFGS: 353 16:49:55 -26.237471 0.000000 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