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_MatsuiAkaogi_1991_TiO__SM_690504433912_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 15:56:28 116.186333 226.9543 BFGS: 1 15:56:28 56.860867 149.2243 BFGS: 2 15:56:28 45.925548 135.2714 BFGS: 3 15:56:28 37.706580 124.7029 BFGS: 4 15:56:28 30.798877 115.6943 BFGS: 5 15:56:28 24.757376 107.6801 BFGS: 6 15:56:28 19.348034 100.3693 BFGS: 7 15:56:28 14.459870 93.6322 BFGS: 8 15:56:28 10.023320 87.3903 BFGS: 9 15:56:28 5.984060 81.5904 BFGS: 10 15:56:28 2.304059 76.1921 BFGS: 11 15:56:28 -1.051449 71.1631 BFGS: 12 15:56:28 -4.109523 66.4762 BFGS: 13 15:56:28 -6.896189 62.1074 BFGS: 14 15:56:28 -9.412876 58.0673 BFGS: 15 15:56:28 -11.627796 54.4277 BFGS: 16 15:56:28 -13.588488 51.1283 BFGS: 17 15:56:28 -15.333113 48.1213 BFGS: 18 15:56:28 -16.891753 45.3679 BFGS: 19 15:56:28 -18.303177 42.8167 BFGS: 20 15:56:28 -19.571144 40.4651 BFGS: 21 15:56:28 -21.026659 37.8099 BFGS: 22 15:56:28 -22.319171 35.3912 BFGS: 23 15:56:28 -23.469806 33.1793 BFGS: 24 15:56:28 -24.496733 31.1495 BFGS: 25 15:56:28 -25.414577 29.2814 BFGS: 26 15:56:28 -26.234910 27.5575 BFGS: 27 15:56:28 -26.969814 25.9630 BFGS: 28 15:56:28 -27.628571 24.4851 BFGS: 29 15:56:28 -28.218642 23.1127 BFGS: 30 15:56:28 -28.746933 21.8361 BFGS: 31 15:56:28 -29.219514 20.6467 BFGS: 32 15:56:28 -29.641707 19.5371 BFGS: 33 15:56:28 -30.017720 18.5007 BFGS: 34 15:56:28 -30.352717 17.5314 BFGS: 35 15:56:28 -30.649924 16.6241 BFGS: 36 15:56:28 -30.912662 15.7738 BFGS: 37 15:56:28 -31.143432 14.9763 BFGS: 38 15:56:28 -31.345858 14.2278 BFGS: 39 15:56:28 -31.521418 13.5247 BFGS: 40 15:56:28 -31.673265 12.8638 BFGS: 41 15:56:28 -31.802903 12.2421 BFGS: 42 15:56:28 -31.912121 11.6569 BFGS: 43 15:56:28 -32.002576 11.1059 BFGS: 44 15:56:28 -32.075750 10.5868 BFGS: 45 15:56:28 -32.133013 10.0974 BFGS: 46 15:56:28 -32.164818 9.6523 BFGS: 47 15:56:28 -32.194103 9.2155 BFGS: 48 15:56:28 -32.211643 8.8033 BFGS: 49 15:56:28 -32.217702 8.4141 BFGS: 50 15:56:28 -32.212712 8.0464 BFGS: 51 15:56:28 -32.198444 7.6991 BFGS: 52 15:56:28 -32.168899 7.3798 BFGS: 53 15:56:28 -32.137753 7.0688 BFGS: 54 15:56:28 -32.098961 6.7746 BFGS: 55 15:56:28 -32.053120 6.4963 BFGS: 56 15:56:28 -32.000756 6.2330 BFGS: 57 15:56:28 -31.942417 5.9839 BFGS: 58 15:56:28 -31.878560 5.7481 BFGS: 59 15:56:28 -31.809635 5.5249 BFGS: 60 15:56:28 -31.736071 5.3135 BFGS: 61 15:56:28 -31.658022 5.1134 BFGS: 62 15:56:28 -31.576130 4.9239 BFGS: 63 15:56:28 -31.488667 4.7471 BFGS: 64 15:56:28 -31.400649 4.5748 BFGS: 65 15:56:28 -31.310420 4.4116 BFGS: 66 15:56:28 -31.217411 4.2570 BFGS: 67 15:56:28 -31.121875 4.1104 BFGS: 68 15:56:28 -31.024072 3.9714 BFGS: 69 15:56:28 -30.924219 3.8396 BFGS: 70 15:56:29 -30.822128 3.7145 BFGS: 71 15:56:29 -30.718815 3.5958 BFGS: 72 15:56:29 -30.614047 3.4831 BFGS: 73 15:56:29 -30.508005 3.3760 BFGS: 74 15:56:29 -30.400853 3.2743 BFGS: 75 15:56:29 -30.292725 3.1775 BFGS: 76 15:56:29 -30.183388 3.0856 BFGS: 77 15:56:29 -30.073739 2.9981 BFGS: 78 15:56:29 -29.963508 2.9148 BFGS: 79 15:56:29 -29.852622 2.8354 BFGS: 80 15:56:29 -29.741561 2.7598 BFGS: 81 15:56:29 -29.630225 2.6877 BFGS: 82 15:56:29 -29.518707 2.6189 BFGS: 83 15:56:29 -29.407090 2.5532 BFGS: 84 15:56:29 -29.295443 2.4904 BFGS: 85 15:56:29 -29.183842 2.4304 BFGS: 86 15:56:29 -29.072346 2.3729 BFGS: 87 15:56:29 -28.961012 2.3180 BFGS: 88 15:56:29 -28.849564 2.2653 BFGS: 89 15:56:29 -28.738722 2.2147 BFGS: 90 15:56:29 -28.628195 2.1662 BFGS: 91 15:56:29 -28.518021 2.1196 BFGS: 92 15:56:29 -28.408078 2.0748 BFGS: 93 15:56:29 -28.298723 2.0317 BFGS: 94 15:56:29 -28.189830 1.9901 BFGS: 95 15:56:29 -28.081416 1.9501 BFGS: 96 15:56:29 -27.973517 1.9114 BFGS: 97 15:56:29 -27.866147 1.8741 BFGS: 98 15:56:29 -27.759331 1.8380 BFGS: 99 15:56:29 -27.653086 1.8030 BFGS: 100 15:56:29 -27.547139 1.7692 BFGS: 101 15:56:29 -27.442072 1.7364 BFGS: 102 15:56:29 -27.337228 1.7052 BFGS: 103 15:56:29 -27.234011 1.6736 BFGS: 104 15:56:29 -27.131411 1.6429 BFGS: 105 15:56:29 -27.029436 1.6131 BFGS: 106 15:56:29 -26.928080 1.5839 BFGS: 107 15:56:29 -26.827359 1.5556 BFGS: 108 15:56:29 -26.727272 1.5279 BFGS: 109 15:56:29 -26.627820 1.5008 BFGS: 110 15:56:29 -26.529005 1.4744 BFGS: 111 15:56:29 -26.430828 1.4485 BFGS: 112 15:56:29 -26.333288 1.4232 BFGS: 113 15:56:29 -26.236383 1.3983 BFGS: 114 15:56:29 -26.140115 1.3740 BFGS: 115 15:56:29 -26.044475 1.3501 BFGS: 116 15:56:29 -25.949466 1.3266 BFGS: 117 15:56:29 -25.855082 1.3036 BFGS: 118 15:56:29 -25.761316 1.2809 BFGS: 119 15:56:29 -25.668166 1.2586 BFGS: 120 15:56:29 -25.575629 1.2367 BFGS: 121 15:56:29 -25.483694 1.2151 BFGS: 122 15:56:29 -25.392361 1.1938 BFGS: 123 15:56:29 -25.301623 1.1728 BFGS: 124 15:56:29 -25.211470 1.1520 BFGS: 125 15:56:29 -25.121901 1.1316 BFGS: 126 15:56:29 -25.032907 1.1114 BFGS: 127 15:56:29 -24.944481 1.0915 BFGS: 128 15:56:29 -24.856796 1.0719 BFGS: 129 15:56:29 -24.770322 1.0514 BFGS: 130 15:56:29 -24.684377 1.0311 BFGS: 131 15:56:29 -24.598956 1.0110 BFGS: 132 15:56:29 -24.514075 0.9911 BFGS: 133 15:56:29 -24.429567 0.9715 BFGS: 134 15:56:29 -24.345776 0.9519 BFGS: 135 15:56:29 -24.262475 0.9324 BFGS: 136 15:56:29 -24.179652 0.9130 BFGS: 137 15:56:29 -24.097326 0.8939 BFGS: 138 15:56:29 -24.015342 0.8750 BFGS: 139 15:56:29 -23.934015 0.8559 BFGS: 140 15:56:29 -23.853155 0.8370 BFGS: 141 15:56:29 -23.772612 0.8184 BFGS: 142 15:56:29 -23.692712 0.7996 BFGS: 143 15:56:29 -23.613109 0.7811 BFGS: 144 15:56:29 -23.534090 0.7623 BFGS: 145 15:56:29 -23.455489 0.7437 BFGS: 146 15:56:29 -23.377182 0.7253 BFGS: 147 15:56:29 -23.299216 0.7071 BFGS: 148 15:56:29 -23.221784 0.6885 BFGS: 149 15:56:29 -23.144577 0.6701 BFGS: 150 15:56:29 -23.068152 0.6518 BFGS: 151 15:56:29 -22.992520 0.6337 BFGS: 152 15:56:29 -22.917704 0.6157 BFGS: 153 15:56:29 -22.843731 0.5979 BFGS: 154 15:56:29 -22.770637 0.5802 BFGS: 155 15:56:29 -22.698470 0.5627 BFGS: 156 15:56:29 -22.627282 0.5452 BFGS: 157 15:56:29 -22.557147 0.5279 BFGS: 158 15:56:29 -22.488154 0.5106 BFGS: 159 15:56:29 -22.420419 0.4934 BFGS: 160 15:56:29 -22.354094 0.4762 BFGS: 161 15:56:29 -22.289365 0.4591 BFGS: 162 15:56:29 -22.226480 0.4418 BFGS: 163 15:56:29 -22.165737 0.4245 BFGS: 164 15:56:29 -22.107501 0.4069 BFGS: 165 15:56:29 -22.052194 0.3892 BFGS: 166 15:56:29 -22.000278 0.3711 BFGS: 167 15:56:29 -21.952250 0.3526 BFGS: 168 15:56:29 -21.908689 0.3335 BFGS: 169 15:56:29 -21.863757 0.3149 BFGS: 170 15:56:30 -21.828495 0.2951 BFGS: 171 15:56:30 -21.797725 0.2748 BFGS: 172 15:56:30 -21.771875 0.2539 BFGS: 173 15:56:30 -21.751404 0.2324 BFGS: 174 15:56:30 -21.736816 0.2102 BFGS: 175 15:56:30 -21.728676 0.1956 BFGS: 176 15:56:30 -21.727625 0.1932 BFGS: 177 15:56:30 -21.734415 0.1906 BFGS: 178 15:56:30 -21.749912 0.2062 BFGS: 179 15:56:30 -21.785893 0.2031 BFGS: 180 15:56:30 -21.828338 0.1997 BFGS: 181 15:56:30 -21.876157 0.1962 BFGS: 182 15:56:30 -21.924962 0.1930 BFGS: 183 15:56:30 -21.974781 0.1898 BFGS: 184 15:56:30 -22.025620 0.1868 BFGS: 185 15:56:30 -22.077470 0.1839 BFGS: 186 15:56:30 -22.130318 0.1812 BFGS: 187 15:56:30 -22.184144 0.1784 BFGS: 188 15:56:30 -22.238929 0.1758 BFGS: 189 15:56:30 -22.294655 0.1732 BFGS: 190 15:56:30 -22.351302 0.1751 BFGS: 191 15:56:30 -22.408851 0.1912 BFGS: 192 15:56:30 -22.467287 0.2066 BFGS: 193 15:56:30 -22.526598 0.2214 BFGS: 194 15:56:30 -22.586768 0.2356 BFGS: 195 15:56:30 -22.647785 0.2492 BFGS: 196 15:56:30 -22.709752 0.2624 BFGS: 197 15:56:30 -22.772506 0.2751 BFGS: 198 15:56:30 -22.835465 0.2877 BFGS: 199 15:56:30 -22.899196 0.2998 BFGS: 200 15:56:30 -22.964681 0.3109 BFGS: 201 15:56:30 -23.031005 0.3215 BFGS: 202 15:56:30 -23.098160 0.3318 BFGS: 203 15:56:30 -23.166203 0.3417 BFGS: 204 15:56:30 -23.234611 0.3515 BFGS: 205 15:56:30 -23.303783 0.3610 BFGS: 206 15:56:30 -23.374563 0.3696 BFGS: 207 15:56:30 -23.446145 0.3779 BFGS: 208 15:56:30 -23.518520 0.3859 BFGS: 209 15:56:30 -23.591684 0.3936 BFGS: 210 15:56:30 -23.665636 0.4011 BFGS: 211 15:56:30 -23.740425 0.4084 BFGS: 212 15:56:30 -23.815643 0.4154 BFGS: 213 15:56:30 -23.892294 0.4218 BFGS: 214 15:56:30 -23.969698 0.4280 BFGS: 215 15:56:30 -24.047905 0.4339 BFGS: 216 15:56:30 -24.126619 0.4397 BFGS: 217 15:56:30 -24.206082 0.4452 BFGS: 218 15:56:30 -24.286293 0.4505 BFGS: 219 15:56:30 -24.367248 0.4556 BFGS: 220 15:56:30 -24.448946 0.4605 BFGS: 221 15:56:30 -24.531386 0.4652 BFGS: 222 15:56:30 -24.614565 0.4697 BFGS: 223 15:56:30 -24.698482 0.4740 BFGS: 224 15:56:30 -24.783133 0.4780 BFGS: 225 15:56:30 -24.868521 0.4818 BFGS: 226 15:56:30 -24.954640 0.4854 BFGS: 227 15:56:30 -25.041489 0.4888 BFGS: 228 15:56:30 -25.129067 0.4919 BFGS: 229 15:56:30 -25.217371 0.4948 BFGS: 230 15:56:30 -25.306399 0.4975 BFGS: 231 15:56:30 -25.396147 0.4999 BFGS: 232 15:56:30 -25.486613 0.5020 BFGS: 233 15:56:30 -25.577790 0.5038 BFGS: 234 15:56:30 -25.669945 0.5054 BFGS: 235 15:56:30 -25.762509 0.5066 BFGS: 236 15:56:30 -25.855765 0.5076 BFGS: 237 15:56:30 -25.949708 0.5082 BFGS: 238 15:56:30 -26.044324 0.5084 BFGS: 239 15:56:30 -26.139601 0.5083 BFGS: 240 15:56:30 -26.235528 0.5077 BFGS: 241 15:56:30 -26.332079 0.5067 BFGS: 242 15:56:30 -26.429232 0.5052 BFGS: 243 15:56:30 -26.526962 0.5033 BFGS: 244 15:56:30 -26.625231 0.5007 BFGS: 245 15:56:30 -26.723998 0.4975 BFGS: 246 15:56:30 -26.823211 0.4937 BFGS: 247 15:56:30 -26.922803 0.4891 BFGS: 248 15:56:30 -27.022694 0.4837 BFGS: 249 15:56:30 -27.122782 0.4774 BFGS: 250 15:56:30 -27.222936 0.4700 BFGS: 251 15:56:30 -27.322999 0.4614 BFGS: 252 15:56:30 -27.422767 0.4514 BFGS: 253 15:56:30 -27.521983 0.4398 BFGS: 254 15:56:30 -27.620322 0.4263 BFGS: 255 15:56:30 -27.717365 0.4107 BFGS: 256 15:56:30 -27.812564 0.3924 BFGS: 257 15:56:30 -27.905187 0.3708 BFGS: 258 15:56:30 -27.994221 0.3453 BFGS: 259 15:56:30 -28.077661 0.3149 BFGS: 260 15:56:30 -28.136713 0.2863 BFGS: 261 15:56:30 -28.175712 0.2595 BFGS: 262 15:56:30 -28.198333 0.2343 BFGS: 263 15:56:30 -28.207259 0.2108 BFGS: 264 15:56:30 -28.205375 0.2047 BFGS: 265 15:56:30 -28.194336 0.2024 BFGS: 266 15:56:30 -28.175637 0.1997 BFGS: 267 15:56:30 -28.150505 0.1968 BFGS: 268 15:56:30 -28.119940 0.1938 BFGS: 269 15:56:30 -28.084770 0.1906 BFGS: 270 15:56:30 -28.045703 0.1873 BFGS: 271 15:56:30 -28.003327 0.1839 BFGS: 272 15:56:30 -27.958157 0.1804 BFGS: 273 15:56:30 -27.910629 0.1768 BFGS: 274 15:56:30 -27.861125 0.1732 BFGS: 275 15:56:30 -27.809979 0.1696 BFGS: 276 15:56:30 -27.757465 0.1660 BFGS: 277 15:56:30 -27.703839 0.1623 BFGS: 278 15:56:30 -27.649311 0.1586 BFGS: 279 15:56:30 -27.594069 0.1549 BFGS: 280 15:56:30 -27.538272 0.1513 BFGS: 281 15:56:30 -27.482057 0.1476 BFGS: 282 15:56:30 -27.425538 0.1440 BFGS: 283 15:56:30 -27.368819 0.1403 BFGS: 284 15:56:30 -27.311988 0.1367 BFGS: 285 15:56:30 -27.255114 0.1332 BFGS: 286 15:56:30 -27.198262 0.1296 BFGS: 287 15:56:30 -27.141487 0.1261 BFGS: 288 15:56:30 -27.084827 0.1226 BFGS: 289 15:56:30 -27.028324 0.1191 BFGS: 290 15:56:30 -26.970763 0.0666 BFGS: 291 15:56:30 -26.961874 0.0634 BFGS: 292 15:56:30 -26.952017 0.0602 BFGS: 293 15:56:30 -26.941182 0.0570 BFGS: 294 15:56:30 -26.929359 0.0567 BFGS: 295 15:56:30 -26.915940 0.0577 BFGS: 296 15:56:30 -26.901522 0.0583 BFGS: 297 15:56:31 -26.886087 0.0585 BFGS: 298 15:56:31 -26.869609 0.0581 BFGS: 299 15:56:31 -26.852062 0.0573 BFGS: 300 15:56:31 -26.833415 0.0561 BFGS: 301 15:56:31 -26.813628 0.0544 BFGS: 302 15:56:31 -26.792657 0.0523 BFGS: 303 15:56:31 -26.770448 0.0497 BFGS: 304 15:56:31 -26.746930 0.0466 BFGS: 305 15:56:31 -26.722016 0.0431 BFGS: 306 15:56:31 -26.695595 0.0392 BFGS: 307 15:56:31 -26.667517 0.0347 BFGS: 308 15:56:31 -26.637573 0.0297 BFGS: 309 15:56:31 -26.605462 0.0242 BFGS: 310 15:56:31 -26.570716 0.0180 BFGS: 311 15:56:31 -26.532527 0.0142 BFGS: 312 15:56:31 -26.489277 0.0138 BFGS: 313 15:56:31 -26.436697 0.0125 BFGS: 314 15:56:31 -26.394167 0.0141 BFGS: 315 15:56:31 -26.347882 0.0214 BFGS: 316 15:56:31 -26.331111 0.0217 BFGS: 317 15:56:31 -26.347818 0.0157 BFGS: 318 15:56:31 -26.364037 0.0105 BFGS: 319 15:56:31 -26.369804 0.0071 BFGS: 320 15:56:31 -26.367652 0.0034 BFGS: 321 15:56:31 -26.356449 0.0009 BFGS: 322 15:56:31 -26.346543 0.0007 BFGS: 323 15:56:31 -26.344321 0.0002 BFGS: 324 15:56:31 -26.344760 0.0000 BFGS: 325 15:56:31 -26.344993 0.0000 BFGS: 326 15:56:31 -26.345010 0.0000 BFGS: 327 15:56:31 -26.345004 0.0000 BFGS: 328 15:56:31 -26.345003 0.0000 BFGS: 329 15:56:31 -26.345003 0.0000 BFGS: 330 15:56:31 -26.345003 0.0000 Minimization converged after 330 steps. Maximum force component: 8.668461872360969e-10 eV/Angstrom Maximum stress component: 8.678691935929348e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 5.84515664e-01] [4.72597431e-17 2.18432350e-16 4.15484336e-01] [6.66666667e-01 3.33333333e-01 9.17848997e-01] [6.66666667e-01 3.33333333e-01 7.48817670e-01] [3.33333333e-01 6.66666667e-01 2.51182330e-01] [3.33333333e-01 6.66666667e-01 8.21510032e-02]] cellpar = Cell([[6.210111156052623, 2.430799770405404e-16, -1.9595878574891368e-16], [-3.1050555780263114, 5.378114021466715, -4.1240137222682166e-17], [-2.1114887172987393e-15, -1.2278864184782108e-15, 32.9626183818997]]) forces = [[-1.08600205e-24 2.00947818e-24 -8.66846187e-10] [ 1.08600205e-24 -2.00947818e-24 8.66846187e-10] [ 5.55276260e-26 3.22907801e-26 -8.66846187e-10] [ 1.08600205e-24 -2.00947818e-24 8.66846187e-10] [-5.15237213e-25 1.02088448e-24 -8.66846187e-10] [ 5.15237213e-25 -1.02088448e-24 8.66846187e-10]] stress = [-8.67869194e-11 -8.67869194e-11 5.19426709e-11 3.41937042e-26 -6.60793708e-26 -1.22318278e-26] energy per atom = -4.390833848666282 =============================================== ==== 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 15:56:31 113.062338 226.9097 BFGS: 1 15:56:32 53.751343 149.1299 BFGS: 2 15:56:32 43.161870 135.5970 BFGS: 3 15:56:32 35.184041 125.3076 BFGS: 4 15:56:32 28.463835 116.5036 BFGS: 5 15:56:32 22.558390 108.6217 BFGS: 6 15:56:32 17.283938 101.4387 BFGS: 7 15:56:32 12.506721 94.7938 BFGS: 8 15:56:32 8.161368 88.6168 BFGS: 9 15:56:32 4.201387 82.8600 BFGS: 10 15:56:32 0.588678 77.4881 BFGS: 11 15:56:32 -2.705718 72.4720 BFGS: 12 15:56:32 -5.639374 67.9015 BFGS: 13 15:56:32 -8.207658 63.8051 BFGS: 14 15:56:32 -10.474486 60.1043 BFGS: 15 15:56:32 -12.487838 56.7383 BFGS: 16 15:56:32 -14.287616 53.6596 BFGS: 17 15:56:32 -15.902564 50.8298 BFGS: 18 15:56:32 -17.358043 48.2181 BFGS: 19 15:56:32 -18.675123 45.7987 BFGS: 20 15:56:32 -19.869216 43.5503 BFGS: 21 15:56:32 -20.954734 41.4549 BFGS: 22 15:56:32 -21.943007 39.4975 BFGS: 23 15:56:32 -23.060995 37.3298 BFGS: 24 15:56:32 -24.066909 35.3273 BFGS: 25 15:56:32 -24.973907 33.4715 BFGS: 26 15:56:32 -25.849919 31.6580 BFGS: 27 15:56:32 -26.639510 29.9748 BFGS: 28 15:56:32 -27.351949 28.4087 BFGS: 29 15:56:32 -27.995195 26.9484 BFGS: 30 15:56:32 -28.575879 25.5841 BFGS: 31 15:56:32 -29.100485 24.3074 BFGS: 32 15:56:32 -29.573048 23.1108 BFGS: 33 15:56:32 -29.999658 21.9877 BFGS: 34 15:56:32 -30.384454 20.9324 BFGS: 35 15:56:32 -30.730594 19.9396 BFGS: 36 15:56:32 -31.041338 19.0046 BFGS: 37 15:56:32 -31.319618 18.1232 BFGS: 38 15:56:32 -31.567591 17.2916 BFGS: 39 15:56:32 -31.788589 16.5064 BFGS: 40 15:56:32 -31.984288 15.7644 BFGS: 41 15:56:32 -32.156644 15.0627 BFGS: 42 15:56:32 -32.307426 14.3989 BFGS: 43 15:56:32 -32.438279 13.7704 BFGS: 44 15:56:32 -32.550688 13.1750 BFGS: 45 15:56:32 -32.645512 12.6108 BFGS: 46 15:56:32 -32.724509 12.0759 BFGS: 47 15:56:32 -32.789305 11.5684 BFGS: 48 15:56:32 -32.840460 11.0869 BFGS: 49 15:56:32 -32.878979 10.6298 BFGS: 50 15:56:32 -32.905757 10.1957 BFGS: 51 15:56:32 -32.912182 9.7976 BFGS: 52 15:56:32 -32.918631 9.4046 BFGS: 53 15:56:32 -32.915673 9.0311 BFGS: 54 15:56:32 -32.903718 8.6759 BFGS: 55 15:56:32 -32.883405 8.3381 BFGS: 56 15:56:32 -32.856002 8.0167 BFGS: 57 15:56:32 -32.821573 7.7109 BFGS: 58 15:56:32 -32.780613 7.4199 BFGS: 59 15:56:32 -32.733135 7.1430 BFGS: 60 15:56:32 -32.680484 6.8793 BFGS: 61 15:56:32 -32.622623 6.6282 BFGS: 62 15:56:32 -32.559934 6.3891 BFGS: 63 15:56:32 -32.492741 6.1614 BFGS: 64 15:56:32 -32.417701 5.9494 BFGS: 65 15:56:32 -32.344348 5.7400 BFGS: 66 15:56:32 -32.267323 5.5405 BFGS: 67 15:56:32 -32.186903 5.3505 BFGS: 68 15:56:32 -32.103313 5.1696 BFGS: 69 15:56:32 -32.014409 4.9999 BFGS: 70 15:56:32 -31.927433 4.8325 BFGS: 71 15:56:32 -31.835854 4.6755 BFGS: 72 15:56:32 -31.746136 4.5206 BFGS: 73 15:56:32 -31.653274 4.3731 BFGS: 74 15:56:32 -31.559183 4.2326 BFGS: 75 15:56:32 -31.463205 4.0988 BFGS: 76 15:56:32 -31.365524 3.9714 BFGS: 77 15:56:32 -31.265160 3.8509 BFGS: 78 15:56:32 -31.166789 3.7321 BFGS: 79 15:56:32 -31.067036 3.6189 BFGS: 80 15:56:32 -30.965642 3.5110 BFGS: 81 15:56:32 -30.863566 3.4082 BFGS: 82 15:56:32 -30.760525 3.3101 BFGS: 83 15:56:32 -30.656660 3.2166 BFGS: 84 15:56:32 -30.552078 3.1273 BFGS: 85 15:56:32 -30.446882 3.0421 BFGS: 86 15:56:32 -30.340796 2.9607 BFGS: 87 15:56:32 -30.234682 2.8829 BFGS: 88 15:56:32 -30.128248 2.8085 BFGS: 89 15:56:32 -30.021563 2.7374 BFGS: 90 15:56:32 -29.914526 2.6693 BFGS: 91 15:56:32 -29.807577 2.6041 BFGS: 92 15:56:32 -29.700596 2.5416 BFGS: 93 15:56:32 -29.593642 2.4817 BFGS: 94 15:56:32 -29.486771 2.4243 BFGS: 95 15:56:32 -29.380030 2.3691 BFGS: 96 15:56:32 -29.273477 2.3161 BFGS: 97 15:56:32 -29.167139 2.2652 BFGS: 98 15:56:32 -29.061079 2.2163 BFGS: 99 15:56:32 -28.954975 2.1691 BFGS: 100 15:56:32 -28.849552 2.1237 BFGS: 101 15:56:32 -28.744494 2.0799 BFGS: 102 15:56:32 -28.639830 2.0377 BFGS: 103 15:56:32 -28.535429 1.9969 BFGS: 104 15:56:32 -28.431633 1.9575 BFGS: 105 15:56:32 -28.328308 1.9194 BFGS: 106 15:56:32 -28.225463 1.8825 BFGS: 107 15:56:32 -28.123121 1.8468 BFGS: 108 15:56:32 -28.021300 1.8121 BFGS: 109 15:56:32 -27.920003 1.7785 BFGS: 110 15:56:32 -27.819249 1.7459 BFGS: 111 15:56:32 -27.718769 1.7142 BFGS: 112 15:56:32 -27.619126 1.6833 BFGS: 113 15:56:32 -27.520050 1.6533 BFGS: 114 15:56:32 -27.421204 1.6247 BFGS: 115 15:56:32 -27.324066 1.5955 BFGS: 116 15:56:32 -27.227492 1.5669 BFGS: 117 15:56:32 -27.131484 1.5390 BFGS: 118 15:56:32 -27.036049 1.5118 BFGS: 119 15:56:32 -26.941184 1.4851 BFGS: 120 15:56:32 -26.846890 1.4590 BFGS: 121 15:56:32 -26.753171 1.4335 BFGS: 122 15:56:32 -26.660023 1.4084 BFGS: 123 15:56:32 -26.567444 1.3838 BFGS: 124 15:56:32 -26.475435 1.3597 BFGS: 125 15:56:32 -26.383991 1.3361 BFGS: 126 15:56:32 -26.293113 1.3128 BFGS: 127 15:56:32 -26.202793 1.2899 BFGS: 128 15:56:32 -26.113031 1.2674 BFGS: 129 15:56:32 -26.023819 1.2453 BFGS: 130 15:56:32 -25.935157 1.2234 BFGS: 131 15:56:32 -25.847035 1.2020 BFGS: 132 15:56:32 -25.759454 1.1808 BFGS: 133 15:56:32 -25.672405 1.1599 BFGS: 134 15:56:32 -25.585884 1.1393 BFGS: 135 15:56:32 -25.499886 1.1189 BFGS: 136 15:56:32 -25.414403 1.0988 BFGS: 137 15:56:32 -25.329433 1.0790 BFGS: 138 15:56:32 -25.244965 1.0594 BFGS: 139 15:56:32 -25.160997 1.0400 BFGS: 140 15:56:33 -25.077520 1.0209 BFGS: 141 15:56:33 -24.994530 1.0019 BFGS: 142 15:56:33 -24.912021 0.9832 BFGS: 143 15:56:33 -24.830149 0.9647 BFGS: 144 15:56:33 -24.749609 0.9450 BFGS: 145 15:56:33 -24.669354 0.9257 BFGS: 146 15:56:33 -24.589814 0.9062 BFGS: 147 15:56:33 -24.510686 0.8869 BFGS: 148 15:56:33 -24.431971 0.8677 BFGS: 149 15:56:33 -24.353660 0.8487 BFGS: 150 15:56:33 -24.275743 0.8298 BFGS: 151 15:56:33 -24.198220 0.8111 BFGS: 152 15:56:33 -24.121103 0.7925 BFGS: 153 15:56:33 -24.044229 0.7741 BFGS: 154 15:56:33 -23.967971 0.7555 BFGS: 155 15:56:33 -23.892094 0.7371 BFGS: 156 15:56:33 -23.816429 0.7188 BFGS: 157 15:56:33 -23.741333 0.7003 BFGS: 158 15:56:33 -23.666558 0.6820 BFGS: 159 15:56:33 -23.592093 0.6637 BFGS: 160 15:56:33 -23.517939 0.6455 BFGS: 161 15:56:33 -23.444075 0.6274 BFGS: 162 15:56:33 -23.370504 0.6093 BFGS: 163 15:56:33 -23.297247 0.5913 BFGS: 164 15:56:33 -23.224129 0.5735 BFGS: 165 15:56:33 -23.151343 0.5553 BFGS: 166 15:56:33 -23.078917 0.5371 BFGS: 167 15:56:33 -23.006716 0.5189 BFGS: 168 15:56:33 -22.934728 0.5006 BFGS: 169 15:56:33 -22.862934 0.4823 BFGS: 170 15:56:33 -22.791321 0.4639 BFGS: 171 15:56:33 -22.719862 0.4453 BFGS: 172 15:56:33 -22.648533 0.4264 BFGS: 173 15:56:33 -22.578588 0.4076 BFGS: 174 15:56:33 -22.510376 0.3887 BFGS: 175 15:56:33 -22.444240 0.3697 BFGS: 176 15:56:33 -22.380633 0.3505 BFGS: 177 15:56:33 -22.320132 0.3310 BFGS: 178 15:56:33 -22.263445 0.3110 BFGS: 179 15:56:33 -22.211382 0.2904 BFGS: 180 15:56:33 -22.164853 0.2689 BFGS: 181 15:56:33 -22.124858 0.2464 BFGS: 182 15:56:33 -22.092530 0.2226 BFGS: 183 15:56:33 -22.069188 0.1972 BFGS: 184 15:56:33 -22.056456 0.1759 BFGS: 185 15:56:33 -22.056428 0.1728 BFGS: 186 15:56:33 -22.071959 0.1692 BFGS: 187 15:56:33 -22.107048 0.1649 BFGS: 188 15:56:33 -22.155540 0.1607 BFGS: 189 15:56:33 -22.207184 0.1572 BFGS: 190 15:56:33 -22.261198 0.1540 BFGS: 191 15:56:33 -22.317097 0.1512 BFGS: 192 15:56:33 -22.374557 0.1485 BFGS: 193 15:56:33 -22.433358 0.1460 BFGS: 194 15:56:33 -22.493341 0.1437 BFGS: 195 15:56:33 -22.554384 0.1414 BFGS: 196 15:56:33 -22.616396 0.1392 BFGS: 197 15:56:33 -22.679413 0.1370 BFGS: 198 15:56:33 -22.743095 0.1348 BFGS: 199 15:56:33 -22.807568 0.1327 BFGS: 200 15:56:33 -22.872841 0.1371 BFGS: 201 15:56:33 -22.938758 0.1456 BFGS: 202 15:56:33 -23.005351 0.1537 BFGS: 203 15:56:33 -23.072593 0.1615 BFGS: 204 15:56:33 -23.140458 0.1690 BFGS: 205 15:56:33 -23.208976 0.1763 BFGS: 206 15:56:33 -23.277143 0.1843 BFGS: 207 15:56:33 -23.345892 0.1919 BFGS: 208 15:56:33 -23.415847 0.1988 BFGS: 209 15:56:33 -23.486361 0.2055 BFGS: 210 15:56:33 -23.557422 0.2121 BFGS: 211 15:56:33 -23.629050 0.2186 BFGS: 212 15:56:33 -23.700230 0.2258 BFGS: 213 15:56:33 -23.772629 0.2322 BFGS: 214 15:56:33 -23.845541 0.2385 BFGS: 215 15:56:33 -23.918995 0.2447 BFGS: 216 15:56:33 -23.991958 0.2516 BFGS: 217 15:56:33 -24.066201 0.2578 BFGS: 218 15:56:33 -24.140958 0.2639 BFGS: 219 15:56:33 -24.215226 0.2708 BFGS: 220 15:56:33 -24.290010 0.2774 BFGS: 221 15:56:33 -24.366133 0.2833 BFGS: 222 15:56:33 -24.442683 0.2892 BFGS: 223 15:56:33 -24.519680 0.2951 BFGS: 224 15:56:33 -24.596099 0.3017 BFGS: 225 15:56:33 -24.673027 0.3082 BFGS: 226 15:56:33 -24.750436 0.3146 BFGS: 227 15:56:33 -24.828299 0.3210 BFGS: 228 15:56:33 -24.906593 0.3273 BFGS: 229 15:56:33 -24.985297 0.3335 BFGS: 230 15:56:33 -25.064387 0.3397 BFGS: 231 15:56:33 -25.143843 0.3458 BFGS: 232 15:56:33 -25.223642 0.3519 BFGS: 233 15:56:33 -25.303763 0.3580 BFGS: 234 15:56:33 -25.384184 0.3641 BFGS: 235 15:56:33 -25.464881 0.3702 BFGS: 236 15:56:33 -25.545831 0.3762 BFGS: 237 15:56:33 -25.627006 0.3822 BFGS: 238 15:56:33 -25.708380 0.3882 BFGS: 239 15:56:33 -25.789921 0.3942 BFGS: 240 15:56:33 -25.871598 0.4001 BFGS: 241 15:56:33 -25.953375 0.4060 BFGS: 242 15:56:33 -26.035216 0.4118 BFGS: 243 15:56:33 -26.117077 0.4175 BFGS: 244 15:56:33 -26.198916 0.4232 BFGS: 245 15:56:33 -26.280686 0.4288 BFGS: 246 15:56:33 -26.362332 0.4342 BFGS: 247 15:56:33 -26.443802 0.4395 BFGS: 248 15:56:33 -26.525037 0.4447 BFGS: 249 15:56:33 -26.605975 0.4497 BFGS: 250 15:56:33 -26.686543 0.4544 BFGS: 251 15:56:33 -26.766669 0.4590 BFGS: 252 15:56:33 -26.846274 0.4632 BFGS: 253 15:56:33 -26.925268 0.4671 BFGS: 254 15:56:33 -27.003555 0.4707 BFGS: 255 15:56:33 -27.081026 0.4738 BFGS: 256 15:56:33 -27.157275 0.4761 BFGS: 257 15:56:33 -27.246220 0.4617 BFGS: 258 15:56:33 -27.330658 0.4503 BFGS: 259 15:56:33 -27.411715 0.4410 BFGS: 260 15:56:33 -27.490071 0.4332 BFGS: 261 15:56:33 -27.566146 0.4266 BFGS: 262 15:56:33 -27.640206 0.4209 BFGS: 263 15:56:33 -27.708464 0.4161 BFGS: 264 15:56:33 -27.771156 0.4121 BFGS: 265 15:56:33 -27.828993 0.4086 BFGS: 266 15:56:33 -27.882487 0.4055 BFGS: 267 15:56:33 -27.932016 0.4028 BFGS: 268 15:56:33 -27.977865 0.4004 BFGS: 269 15:56:33 -28.020254 0.3981 BFGS: 270 15:56:33 -28.059353 0.3960 BFGS: 271 15:56:33 -28.095295 0.3940 BFGS: 272 15:56:33 -28.128192 0.3921 BFGS: 273 15:56:33 -28.158134 0.3902 BFGS: 274 15:56:33 -28.185197 0.3884 BFGS: 275 15:56:33 -28.209447 0.3865 BFGS: 276 15:56:33 -28.230659 0.3847 BFGS: 277 15:56:33 -28.249516 0.3827 BFGS: 278 15:56:33 -28.265709 0.3808 BFGS: 279 15:56:33 -28.279303 0.3788 BFGS: 280 15:56:33 -28.290353 0.3767 BFGS: 281 15:56:33 -28.298912 0.3746 BFGS: 282 15:56:33 -28.305036 0.3724 BFGS: 283 15:56:33 -28.308781 0.3701 BFGS: 284 15:56:33 -28.310202 0.3677 BFGS: 285 15:56:33 -28.309354 0.3652 BFGS: 286 15:56:34 -28.306292 0.3626 BFGS: 287 15:56:34 -28.301076 0.3599 BFGS: 288 15:56:34 -28.293750 0.3571 BFGS: 289 15:56:34 -28.284379 0.3542 BFGS: 290 15:56:34 -28.273016 0.3512 BFGS: 291 15:56:34 -28.259709 0.3481 BFGS: 292 15:56:34 -28.244510 0.3448 BFGS: 293 15:56:34 -28.227475 0.3414 BFGS: 294 15:56:34 -28.208652 0.3380 BFGS: 295 15:56:34 -28.188084 0.3344 BFGS: 296 15:56:34 -28.165820 0.3307 BFGS: 297 15:56:34 -28.141907 0.3268 BFGS: 298 15:56:34 -28.116387 0.3229 BFGS: 299 15:56:34 -28.089300 0.3189 BFGS: 300 15:56:34 -28.060685 0.3148 BFGS: 301 15:56:34 -28.030579 0.3105 BFGS: 302 15:56:34 -27.997626 0.3064 BFGS: 303 15:56:34 -27.988858 0.2698 BFGS: 304 15:56:34 -27.976450 0.2350 BFGS: 305 15:56:34 -27.960502 0.2020 BFGS: 306 15:56:34 -27.941090 0.1707 BFGS: 307 15:56:34 -27.918251 0.1410 BFGS: 308 15:56:34 -27.892008 0.1130 BFGS: 309 15:56:34 -27.862381 0.0925 BFGS: 310 15:56:34 -27.829387 0.0922 BFGS: 311 15:56:34 -27.793054 0.0917 BFGS: 312 15:56:34 -27.753385 0.0910 BFGS: 313 15:56:34 -27.710398 0.0900 BFGS: 314 15:56:34 -27.664112 0.0887 BFGS: 315 15:56:34 -27.614554 0.0872 BFGS: 316 15:56:34 -27.561760 0.0853 BFGS: 317 15:56:34 -27.505738 0.0832 BFGS: 318 15:56:34 -27.446497 0.0807 BFGS: 319 15:56:34 -27.384015 0.0851 BFGS: 320 15:56:34 -27.318233 0.0935 BFGS: 321 15:56:34 -27.249046 0.1004 BFGS: 322 15:56:34 -27.176297 0.1056 BFGS: 323 15:56:34 -27.099741 0.1091 BFGS: 324 15:56:34 -27.019033 0.1108 BFGS: 325 15:56:34 -26.933666 0.1107 BFGS: 326 15:56:34 -26.842891 0.1083 BFGS: 327 15:56:34 -26.745549 0.1036 BFGS: 328 15:56:34 -26.639699 0.0959 BFGS: 329 15:56:34 -26.534157 0.0855 BFGS: 330 15:56:34 -26.433971 0.0727 BFGS: 331 15:56:34 -26.339912 0.0571 BFGS: 332 15:56:34 -26.253753 0.0381 BFGS: 333 15:56:34 -26.180821 0.0136 BFGS: 334 15:56:34 -26.177422 0.0101 BFGS: 335 15:56:34 -26.205457 0.0103 BFGS: 336 15:56:34 -26.247965 0.0155 BFGS: 337 15:56:34 -26.300157 0.0171 BFGS: 338 15:56:34 -26.346765 0.0144 BFGS: 339 15:56:34 -26.352236 0.0113 BFGS: 340 15:56:34 -26.352553 0.0030 BFGS: 341 15:56:34 -26.347978 0.0010 BFGS: 342 15:56:34 -26.343611 0.0010 BFGS: 343 15:56:34 -26.344118 0.0004 BFGS: 344 15:56:34 -26.344858 0.0000 BFGS: 345 15:56:34 -26.345001 0.0000 BFGS: 346 15:56:34 -26.345006 0.0000 BFGS: 347 15:56:34 -26.345003 0.0000 BFGS: 348 15:56:34 -26.345003 0.0000 BFGS: 349 15:56:34 -26.345003 0.0000 BFGS: 350 15:56:34 -26.345003 0.0000 Minimization converged after 350 steps. Maximum force component: 7.770703001591871e-10 eV/Angstrom Maximum stress component: 7.750753369249361e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.41766997e-31 2.20019760e-31 5.84515664e-01] [0.00000000e+00 7.44511949e-17 4.15484336e-01] [6.66666667e-01 3.33333333e-01 9.17848997e-01] [6.66666667e-01 3.33333333e-01 7.48817670e-01] [3.33333333e-01 6.66666667e-01 2.51182330e-01] [3.33333333e-01 6.66666667e-01 8.21510031e-02]] cellpar = Cell([[6.210111162362269, 3.223557062700311e-17, 8.132427739462034e-16], [-3.1050555811811344, 5.378114026931021, 7.696203940049851e-16], [2.442537267436009e-15, 4.79949556169781e-15, 32.96261835519054]]) forces = [[ 1.13577157e-23 -8.02189431e-24 -7.77070300e-10] [-1.59238344e-23 8.02189431e-24 7.77070300e-10] [ 1.36407751e-23 -4.06751950e-24 -7.77070300e-10] [-1.13577157e-23 8.02189431e-24 7.77070300e-10] [ 1.42115399e-23 -1.09876754e-23 -7.77070300e-10] [-1.64945993e-23 7.03330060e-24 7.77070300e-10]] stress = [-7.75075337e-11 -7.75075337e-11 4.36683693e-11 -3.30799229e-26 6.03255467e-26 -3.64867990e-26] energy per atom = -4.390833846593998 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0