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 16:04:20 116.186333 226.954318 BFGS: 1 16:04:20 56.860867 149.224284 BFGS: 2 16:04:20 45.925548 135.271422 BFGS: 3 16:04:21 37.706580 124.702855 BFGS: 4 16:04:21 30.798877 115.694291 BFGS: 5 16:04:21 24.757376 107.680069 BFGS: 6 16:04:21 19.348034 100.369251 BFGS: 7 16:04:21 14.459870 93.632218 BFGS: 8 16:04:21 10.023320 87.390270 BFGS: 9 16:04:21 5.984060 81.590431 BFGS: 10 16:04:21 2.304059 76.192126 BFGS: 11 16:04:21 -1.051449 71.163125 BFGS: 12 16:04:21 -4.109523 66.476193 BFGS: 13 16:04:21 -6.896189 62.107423 BFGS: 14 16:04:21 -9.412876 58.067262 BFGS: 15 16:04:21 -11.627796 54.427712 BFGS: 16 16:04:21 -13.588488 51.128344 BFGS: 17 16:04:21 -15.333113 48.121281 BFGS: 18 16:04:21 -16.891753 45.367898 BFGS: 19 16:04:21 -18.303177 42.816667 BFGS: 20 16:04:21 -19.571144 40.465091 BFGS: 21 16:04:21 -21.026659 37.809905 BFGS: 22 16:04:21 -22.319171 35.391210 BFGS: 23 16:04:21 -23.469806 33.179258 BFGS: 24 16:04:21 -24.496733 31.149537 BFGS: 25 16:04:21 -25.414577 29.281415 BFGS: 26 16:04:21 -26.234910 27.557497 BFGS: 27 16:04:21 -26.969814 25.962975 BFGS: 28 16:04:21 -27.628571 24.485105 BFGS: 29 16:04:21 -28.218642 23.112693 BFGS: 30 16:04:21 -28.746933 21.836061 BFGS: 31 16:04:21 -29.219514 20.646711 BFGS: 32 16:04:21 -29.641707 19.537139 BFGS: 33 16:04:21 -30.017720 18.500687 BFGS: 34 16:04:22 -30.352717 17.531437 BFGS: 35 16:04:22 -30.649924 16.624062 BFGS: 36 16:04:22 -30.912662 15.773795 BFGS: 37 16:04:22 -31.143432 14.976313 BFGS: 38 16:04:22 -31.345858 14.227794 BFGS: 39 16:04:22 -31.521418 13.524711 BFGS: 40 16:04:22 -31.673297 12.863780 BFGS: 41 16:04:22 -31.787203 12.266244 BFGS: 42 16:04:22 -31.897720 11.679113 BFGS: 43 16:04:22 -31.989444 11.126128 BFGS: 44 16:04:22 -32.063871 10.605052 BFGS: 45 16:04:22 -32.122333 10.113850 BFGS: 46 16:04:22 -32.155773 9.666205 BFGS: 47 16:04:22 -32.186100 9.227888 BFGS: 48 16:04:22 -32.204654 8.814196 BFGS: 49 16:04:22 -32.203839 8.435100 BFGS: 50 16:04:22 -32.200298 8.065249 BFGS: 51 16:04:22 -32.187397 7.715787 BFGS: 52 16:04:22 -32.165423 7.385504 BFGS: 53 16:04:22 -32.135065 7.073277 BFGS: 54 16:04:22 -32.096985 6.778055 BFGS: 55 16:04:22 -32.051787 6.498851 BFGS: 56 16:04:22 -32.000014 6.234739 BFGS: 57 16:04:22 -31.942169 5.984893 BFGS: 58 16:04:22 -31.874433 5.754418 BFGS: 59 16:04:22 -31.807233 5.528691 BFGS: 60 16:04:22 -31.735181 5.315119 BFGS: 61 16:04:22 -31.655253 5.117317 BFGS: 62 16:04:22 -31.576558 4.923406 BFGS: 63 16:04:23 -31.494052 4.739859 BFGS: 64 16:04:23 -31.407237 4.566071 BFGS: 65 16:04:23 -31.318151 4.401517 BFGS: 66 16:04:23 -31.224140 4.247978 BFGS: 67 16:04:23 -31.131664 4.097377 BFGS: 68 16:04:23 -31.036694 3.954737 BFGS: 69 16:04:23 -30.939473 3.819588 BFGS: 70 16:04:23 -30.839839 3.691492 BFGS: 71 16:04:23 -30.738814 3.570029 BFGS: 72 16:04:23 -30.636195 3.454810 BFGS: 73 16:04:23 -30.532162 3.345465 BFGS: 74 16:04:23 -30.426904 3.241649 BFGS: 75 16:04:23 -30.320565 3.143034 BFGS: 76 16:04:23 -30.212916 3.049312 BFGS: 77 16:04:23 -30.104873 2.960193 BFGS: 78 16:04:23 -29.996168 2.875405 BFGS: 79 16:04:23 -29.886736 2.794701 BFGS: 80 16:04:23 -29.777066 2.717810 BFGS: 81 16:04:23 -29.667066 2.644519 BFGS: 82 16:04:23 -29.556824 2.574612 BFGS: 83 16:04:23 -29.446439 2.507887 BFGS: 84 16:04:23 -29.335983 2.444152 BFGS: 85 16:04:23 -29.225533 2.383225 BFGS: 86 16:04:24 -29.115147 2.324937 BFGS: 87 16:04:24 -29.004891 2.269128 BFGS: 88 16:04:24 -28.894489 2.215670 BFGS: 89 16:04:24 -28.784667 2.164368 BFGS: 90 16:04:24 -28.675134 2.115118 BFGS: 91 16:04:24 -28.565922 2.067798 BFGS: 92 16:04:24 -28.456923 2.022247 BFGS: 93 16:04:24 -28.348485 1.978439 BFGS: 94 16:04:24 -28.240490 1.936223 BFGS: 95 16:04:24 -28.132952 1.895504 BFGS: 96 16:04:24 -28.025904 1.856188 BFGS: 97 16:04:24 -27.919368 1.818188 BFGS: 98 16:04:24 -27.813362 1.781424 BFGS: 99 16:04:24 -27.707908 1.745820 BFGS: 100 16:04:25 -27.602736 1.711305 BFGS: 101 16:04:25 -27.498039 1.678480 BFGS: 102 16:04:25 -27.395130 1.645151 BFGS: 103 16:04:25 -27.292788 1.612749 BFGS: 104 16:04:25 -27.191035 1.581214 BFGS: 105 16:04:25 -27.089877 1.550495 BFGS: 106 16:04:25 -26.989314 1.520544 BFGS: 107 16:04:25 -26.889355 1.491313 BFGS: 108 16:04:25 -26.790001 1.462761 BFGS: 109 16:04:25 -26.691252 1.434848 BFGS: 110 16:04:25 -26.593110 1.407535 BFGS: 111 16:04:25 -26.495574 1.380791 BFGS: 112 16:04:25 -26.398646 1.354581 BFGS: 113 16:04:25 -26.302322 1.328876 BFGS: 114 16:04:25 -26.206599 1.303648 BFGS: 115 16:04:25 -26.111474 1.278872 BFGS: 116 16:04:25 -26.016945 1.254524 BFGS: 117 16:04:25 -25.923007 1.230580 BFGS: 118 16:04:25 -25.829652 1.207022 BFGS: 119 16:04:25 -25.736880 1.183828 BFGS: 120 16:04:25 -25.644683 1.160981 BFGS: 121 16:04:25 -25.553055 1.138466 BFGS: 122 16:04:25 -25.461991 1.116266 BFGS: 123 16:04:25 -25.371483 1.094369 BFGS: 124 16:04:25 -25.281525 1.072759 BFGS: 125 16:04:25 -25.192113 1.051424 BFGS: 126 16:04:25 -25.103235 1.030354 BFGS: 127 16:04:25 -25.014888 1.009538 BFGS: 128 16:04:25 -24.927240 0.989017 BFGS: 129 16:04:25 -24.840947 0.967344 BFGS: 130 16:04:25 -24.754953 0.946086 BFGS: 131 16:04:25 -24.669698 0.924695 BFGS: 132 16:04:25 -24.584903 0.903509 BFGS: 133 16:04:25 -24.500584 0.882508 BFGS: 134 16:04:26 -24.416543 0.861886 BFGS: 135 16:04:26 -24.333184 0.841094 BFGS: 136 16:04:26 -24.250271 0.820465 BFGS: 137 16:04:26 -24.167614 0.800198 BFGS: 138 16:04:26 -24.085614 0.779718 BFGS: 139 16:04:26 -24.003853 0.759593 BFGS: 140 16:04:26 -23.922691 0.739246 BFGS: 141 16:04:26 -23.841896 0.719040 BFGS: 142 16:04:26 -23.761455 0.698967 BFGS: 143 16:04:26 -23.681388 0.679006 BFGS: 144 16:04:26 -23.601512 0.659382 BFGS: 145 16:04:26 -23.522228 0.639447 BFGS: 146 16:04:26 -23.443253 0.619889 BFGS: 147 16:04:26 -23.365808 0.600241 BFGS: 148 16:04:26 -23.289123 0.580782 BFGS: 149 16:04:26 -23.213215 0.561504 BFGS: 150 16:04:26 -23.137997 0.542440 BFGS: 151 16:04:26 -23.063736 0.523489 BFGS: 152 16:04:26 -22.990353 0.504686 BFGS: 153 16:04:26 -22.917900 0.486019 BFGS: 154 16:04:26 -22.846435 0.467471 BFGS: 155 16:04:26 -22.776044 0.449023 BFGS: 156 16:04:26 -22.706829 0.430651 BFGS: 157 16:04:26 -22.638919 0.412330 BFGS: 158 16:04:26 -22.572493 0.394023 BFGS: 159 16:04:26 -22.507771 0.375685 BFGS: 160 16:04:26 -22.445046 0.357261 BFGS: 161 16:04:26 -22.384688 0.338681 BFGS: 162 16:04:26 -22.327157 0.319856 BFGS: 163 16:04:26 -22.272993 0.300685 BFGS: 164 16:04:26 -22.222818 0.281047 BFGS: 165 16:04:27 -22.177318 0.260812 BFGS: 166 16:04:27 -22.137231 0.239832 BFGS: 167 16:04:27 -22.103367 0.217944 BFGS: 168 16:04:27 -22.076620 0.194964 BFGS: 169 16:04:27 -22.057897 0.188438 BFGS: 170 16:04:27 -22.048926 0.185831 BFGS: 171 16:04:27 -22.050864 0.182843 BFGS: 172 16:04:27 -22.065681 0.179392 BFGS: 173 16:04:27 -22.096032 0.175361 BFGS: 174 16:04:27 -22.144483 0.170691 BFGS: 175 16:04:27 -22.196404 0.166680 BFGS: 176 16:04:27 -22.251019 0.163107 BFGS: 177 16:04:27 -22.307816 0.159841 BFGS: 178 16:04:27 -22.366442 0.156798 BFGS: 179 16:04:27 -22.426972 0.175251 BFGS: 180 16:04:27 -22.491853 0.173238 BFGS: 181 16:04:27 -22.558241 0.171335 BFGS: 182 16:04:27 -22.625899 0.169507 BFGS: 183 16:04:27 -22.694660 0.167726 BFGS: 184 16:04:27 -22.764109 0.143096 BFGS: 185 16:04:27 -22.827801 0.163378 BFGS: 186 16:04:27 -22.896006 0.161349 BFGS: 187 16:04:27 -22.965573 0.169718 BFGS: 188 16:04:27 -23.036302 0.177429 BFGS: 189 16:04:27 -23.107702 0.184695 BFGS: 190 16:04:28 -23.172430 0.199102 BFGS: 191 16:04:28 -23.243384 0.207238 BFGS: 192 16:04:28 -23.315622 0.214536 BFGS: 193 16:04:28 -23.388941 0.221217 BFGS: 194 16:04:28 -23.463001 0.227603 BFGS: 195 16:04:28 -23.528833 0.242188 BFGS: 196 16:04:28 -23.603118 0.248521 BFGS: 197 16:04:28 -23.675012 0.257325 BFGS: 198 16:04:28 -23.751485 0.262216 BFGS: 199 16:04:28 -23.828581 0.267021 BFGS: 200 16:04:28 -23.902726 0.274868 BFGS: 201 16:04:28 -23.978405 0.281654 BFGS: 202 16:04:28 -24.057932 0.285280 BFGS: 203 16:04:28 -24.137570 0.289267 BFGS: 204 16:04:28 -24.217091 0.293702 BFGS: 205 16:04:28 -24.283561 0.310294 BFGS: 206 16:04:28 -24.364566 0.313235 BFGS: 207 16:04:28 -24.445234 0.316933 BFGS: 208 16:04:28 -24.525971 0.321005 BFGS: 209 16:04:28 -24.606978 0.325265 BFGS: 210 16:04:28 -24.688356 0.329616 BFGS: 211 16:04:28 -24.770151 0.334009 BFGS: 212 16:04:28 -24.852389 0.338422 BFGS: 213 16:04:28 -24.935080 0.342838 BFGS: 214 16:04:29 -25.018228 0.347252 BFGS: 215 16:04:29 -25.101833 0.351657 BFGS: 216 16:04:29 -25.185894 0.356049 BFGS: 217 16:04:29 -25.270410 0.360424 BFGS: 218 16:04:29 -25.355376 0.364779 BFGS: 219 16:04:29 -25.440789 0.369110 BFGS: 220 16:04:29 -25.526643 0.373414 BFGS: 221 16:04:29 -25.612930 0.377686 BFGS: 222 16:04:29 -25.699646 0.381921 BFGS: 223 16:04:29 -25.786783 0.386114 BFGS: 224 16:04:29 -25.874327 0.390261 BFGS: 225 16:04:29 -25.962271 0.394355 BFGS: 226 16:04:29 -26.050602 0.398390 BFGS: 227 16:04:30 -26.139304 0.402359 BFGS: 228 16:04:30 -26.228360 0.406255 BFGS: 229 16:04:30 -26.317753 0.410069 BFGS: 230 16:04:30 -26.407460 0.413791 BFGS: 231 16:04:30 -26.497459 0.417412 BFGS: 232 16:04:30 -26.587712 0.420920 BFGS: 233 16:04:30 -26.678192 0.424300 BFGS: 234 16:04:30 -26.768858 0.427538 BFGS: 235 16:04:30 -26.859664 0.430617 BFGS: 236 16:04:30 -26.950558 0.433518 BFGS: 237 16:04:30 -27.041478 0.436218 BFGS: 238 16:04:30 -27.132345 0.438691 BFGS: 239 16:04:30 -27.223077 0.440907 BFGS: 240 16:04:30 -27.313570 0.442829 BFGS: 241 16:04:30 -27.403701 0.444418 BFGS: 242 16:04:30 -27.493323 0.445623 BFGS: 243 16:04:30 -27.582263 0.446384 BFGS: 244 16:04:30 -27.670313 0.446631 BFGS: 245 16:04:30 -27.757224 0.446279 BFGS: 246 16:04:30 -27.842694 0.445226 BFGS: 247 16:04:30 -27.926363 0.443348 BFGS: 248 16:04:30 -28.007786 0.440495 BFGS: 249 16:04:30 -28.084497 0.436590 BFGS: 250 16:04:30 -28.148576 0.432051 BFGS: 251 16:04:30 -28.201256 0.426989 BFGS: 252 16:04:30 -28.243777 0.421487 BFGS: 253 16:04:30 -28.277286 0.415612 BFGS: 254 16:04:30 -28.302801 0.409422 BFGS: 255 16:04:30 -28.321205 0.402966 BFGS: 256 16:04:30 -28.332957 0.396288 BFGS: 257 16:04:30 -28.339355 0.389275 BFGS: 258 16:04:30 -28.340493 0.382215 BFGS: 259 16:04:30 -28.336909 0.375070 BFGS: 260 16:04:30 -28.329025 0.367839 BFGS: 261 16:04:30 -28.317199 0.360535 BFGS: 262 16:04:30 -28.301743 0.353173 BFGS: 263 16:04:30 -28.282918 0.345772 BFGS: 264 16:04:30 -28.260976 0.338341 BFGS: 265 16:04:30 -28.236129 0.330897 BFGS: 266 16:04:30 -28.208569 0.323453 BFGS: 267 16:04:30 -28.178477 0.316016 BFGS: 268 16:04:30 -28.146023 0.308597 BFGS: 269 16:04:31 -28.111346 0.301204 BFGS: 270 16:04:31 -28.074597 0.293846 BFGS: 271 16:04:31 -28.035904 0.286528 BFGS: 272 16:04:31 -27.995388 0.279258 BFGS: 273 16:04:31 -27.953172 0.272038 BFGS: 274 16:04:31 -27.909360 0.264877 BFGS: 275 16:04:31 -27.864060 0.257775 BFGS: 276 16:04:31 -27.817366 0.250740 BFGS: 277 16:04:31 -27.769378 0.243770 BFGS: 278 16:04:31 -27.720177 0.236872 BFGS: 279 16:04:31 -27.669849 0.230047 BFGS: 280 16:04:31 -27.618479 0.223296 BFGS: 281 16:04:32 -27.566130 0.216625 BFGS: 282 16:04:32 -27.511630 0.210138 BFGS: 283 16:04:32 -27.473181 0.103315 BFGS: 284 16:04:32 -27.441972 0.062494 BFGS: 285 16:04:32 -27.413234 0.056320 BFGS: 286 16:04:32 -27.385137 0.053616 BFGS: 287 16:04:32 -27.356928 0.050751 BFGS: 288 16:04:32 -27.328189 0.048471 BFGS: 289 16:04:32 -27.298282 0.045451 BFGS: 290 16:04:32 -27.267423 0.042406 BFGS: 291 16:04:32 -27.235450 0.039356 BFGS: 292 16:04:32 -27.202235 0.036311 BFGS: 293 16:04:32 -27.167685 0.035843 BFGS: 294 16:04:32 -27.131712 0.035896 BFGS: 295 16:04:32 -27.094245 0.035817 BFGS: 296 16:04:32 -27.055207 0.035598 BFGS: 297 16:04:32 -27.014526 0.035227 BFGS: 298 16:04:32 -26.972119 0.034693 BFGS: 299 16:04:32 -26.927890 0.033984 BFGS: 300 16:04:32 -26.881719 0.033088 BFGS: 301 16:04:32 -26.833451 0.031990 BFGS: 302 16:04:32 -26.782892 0.030666 BFGS: 303 16:04:32 -26.729766 0.029092 BFGS: 304 16:04:32 -26.673687 0.027230 BFGS: 305 16:04:32 -26.614074 0.025716 BFGS: 306 16:04:32 -26.549978 0.023901 BFGS: 307 16:04:32 -26.479669 0.021388 BFGS: 308 16:04:32 -26.399246 0.017781 BFGS: 309 16:04:32 -26.294836 0.011681 BFGS: 310 16:04:32 -26.255926 0.009832 BFGS: 311 16:04:32 -26.239249 0.007070 BFGS: 312 16:04:32 -26.259769 0.004475 BFGS: 313 16:04:32 -26.296010 0.001926 BFGS: 314 16:04:32 -26.342324 0.000726 BFGS: 315 16:04:32 -26.345576 0.000237 BFGS: 316 16:04:32 -26.345228 0.000094 BFGS: 317 16:04:32 -26.345014 0.000044 BFGS: 318 16:04:32 -26.344994 0.000025 BFGS: 319 16:04:32 -26.344994 0.000008 BFGS: 320 16:04:32 -26.345001 0.000000 BFGS: 321 16:04:32 -26.345003 0.000000 BFGS: 322 16:04:33 -26.345003 0.000000 Minimization converged after 322 steps. Maximum force component: 1.6037506592858946e-09 eV/Angstrom Maximum stress component: 1.3178930231687564e-10 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 7.48817669e-01] [3.33333333e-01 6.66666667e-01 2.51182331e-01] [3.33333333e-01 6.66666667e-01 8.21510028e-02]] cellpar = Cell([[6.210111119644781, 2.80338669943268e-16, 4.719362222510798e-16], [-3.1050555598223903, 5.37811398993661, 4.650268477879707e-16], [1.452676391786902e-15, 3.923937238138005e-15, 32.96261807448171]]) forces = [[-3.49526698e-24 -2.16810114e-24 -1.60375066e-09] [ 5.77832632e-24 -1.78627364e-24 1.60375066e-09] [-7.06779636e-26 -1.90913747e-25 -1.60375066e-09] [ 5.77832632e-24 -1.78627364e-24 1.60375066e-09] [ 5.00086872e-25 7.97679947e-25 -1.60375066e-09] [-5.00086872e-25 -7.97679947e-25 1.60375066e-09]] stress = [-8.72508540e-11 -8.72508540e-11 -1.31789302e-10 8.92509215e-26 -9.28156434e-26 -2.82085718e-26] energy per atom = -4.390833879887384 =============================================== ==== 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 16:04:37 113.062338 226.909749 BFGS: 1 16:04:37 53.751343 149.129888 BFGS: 2 16:04:37 43.161870 135.597044 BFGS: 3 16:04:37 35.184041 125.307577 BFGS: 4 16:04:37 28.463835 116.503581 BFGS: 5 16:04:37 22.558390 108.621729 BFGS: 6 16:04:37 17.283938 101.438691 BFGS: 7 16:04:37 12.506721 94.793831 BFGS: 8 16:04:37 8.161368 88.616835 BFGS: 9 16:04:37 4.201387 82.860010 BFGS: 10 16:04:37 0.588678 77.488066 BFGS: 11 16:04:37 -2.705718 72.471962 BFGS: 12 16:04:37 -5.639374 67.901479 BFGS: 13 16:04:37 -8.207658 63.805130 BFGS: 14 16:04:37 -10.474486 60.104262 BFGS: 15 16:04:37 -12.487838 56.738256 BFGS: 16 16:04:37 -14.287616 53.659551 BFGS: 17 16:04:37 -15.902564 50.829792 BFGS: 18 16:04:37 -17.358043 48.218070 BFGS: 19 16:04:37 -18.675123 45.798720 BFGS: 20 16:04:37 -19.869216 43.550314 BFGS: 21 16:04:37 -20.954734 41.454899 BFGS: 22 16:04:37 -21.943007 39.497494 BFGS: 23 16:04:37 -23.060995 37.329754 BFGS: 24 16:04:37 -24.066909 35.327263 BFGS: 25 16:04:38 -24.973907 33.471461 BFGS: 26 16:04:38 -25.849919 31.658035 BFGS: 27 16:04:38 -26.639510 29.974830 BFGS: 28 16:04:38 -27.351949 28.408695 BFGS: 29 16:04:38 -27.995195 26.948358 BFGS: 30 16:04:38 -28.575879 25.584060 BFGS: 31 16:04:38 -29.100485 24.307361 BFGS: 32 16:04:38 -29.573048 23.110767 BFGS: 33 16:04:38 -29.999658 21.987714 BFGS: 34 16:04:38 -30.384454 20.932437 BFGS: 35 16:04:38 -30.730594 19.939628 BFGS: 36 16:04:38 -31.041338 19.004621 BFGS: 37 16:04:38 -31.319618 18.123213 BFGS: 38 16:04:38 -31.567591 17.291609 BFGS: 39 16:04:38 -31.788589 16.506376 BFGS: 40 16:04:38 -31.984288 15.764371 BFGS: 41 16:04:38 -32.156644 15.062740 BFGS: 42 16:04:38 -32.307426 14.398872 BFGS: 43 16:04:38 -32.438279 13.770362 BFGS: 44 16:04:38 -32.550688 13.175012 BFGS: 45 16:04:38 -32.645512 12.610771 BFGS: 46 16:04:38 -32.724509 12.075869 BFGS: 47 16:04:38 -32.789305 11.568444 BFGS: 48 16:04:38 -32.840460 11.086923 BFGS: 49 16:04:38 -32.878979 10.629815 BFGS: 50 16:04:38 -32.905753 10.195729 BFGS: 51 16:04:38 -32.921611 9.783368 BFGS: 52 16:04:38 -32.927343 9.391529 BFGS: 53 16:04:38 -32.923668 9.019080 BFGS: 54 16:04:38 -32.911003 8.664940 BFGS: 55 16:04:39 -32.890015 8.328223 BFGS: 56 16:04:39 -32.855857 8.016726 BFGS: 57 16:04:39 -32.821259 7.711202 BFGS: 58 16:04:39 -32.780178 7.420387 BFGS: 59 16:04:39 -32.732613 7.143528 BFGS: 60 16:04:39 -32.679905 6.879924 BFGS: 61 16:04:39 -32.622009 6.628940 BFGS: 62 16:04:39 -32.555186 6.395450 BFGS: 63 16:04:39 -32.489278 6.165757 BFGS: 64 16:04:39 -32.419104 5.947064 BFGS: 65 16:04:39 -32.341778 5.742962 BFGS: 66 16:04:39 -32.265824 5.541897 BFGS: 67 16:04:39 -32.186384 5.350444 BFGS: 68 16:04:39 -32.103741 5.168112 BFGS: 69 16:04:39 -32.017813 4.994611 BFGS: 70 16:04:39 -31.929417 4.829289 BFGS: 71 16:04:39 -31.838565 4.671741 BFGS: 72 16:04:39 -31.745472 4.521572 BFGS: 73 16:04:39 -31.649489 4.378411 BFGS: 74 16:04:39 -31.552508 4.241901 BFGS: 75 16:04:39 -31.453847 4.111706 BFGS: 76 16:04:39 -31.353676 3.987503 BFGS: 77 16:04:39 -31.252133 3.869033 BFGS: 78 16:04:39 -31.148556 3.756606 BFGS: 79 16:04:39 -31.046731 3.645926 BFGS: 80 16:04:39 -30.943414 3.540346 BFGS: 81 16:04:39 -30.839538 3.439596 BFGS: 82 16:04:39 -30.734828 3.343423 BFGS: 83 16:04:39 -30.629398 3.251589 BFGS: 84 16:04:39 -30.523359 3.163867 BFGS: 85 16:04:39 -30.416804 3.080039 BFGS: 86 16:04:39 -30.309434 2.999902 BFGS: 87 16:04:39 -30.202121 2.923261 BFGS: 88 16:04:39 -30.094556 2.849932 BFGS: 89 16:04:39 -29.986620 2.779752 BFGS: 90 16:04:39 -29.878770 2.712523 BFGS: 91 16:04:39 -29.770873 2.648107 BFGS: 92 16:04:39 -29.662995 2.586352 BFGS: 93 16:04:40 -29.555190 2.527115 BFGS: 94 16:04:40 -29.447514 2.470263 BFGS: 95 16:04:40 -29.340009 2.415666 BFGS: 96 16:04:40 -29.232724 2.363204 BFGS: 97 16:04:40 -29.125696 2.312761 BFGS: 98 16:04:40 -29.018970 2.264225 BFGS: 99 16:04:40 -28.912242 2.217518 BFGS: 100 16:04:40 -28.806207 2.172492 BFGS: 101 16:04:40 -28.700577 2.129078 BFGS: 102 16:04:40 -28.595363 2.087192 BFGS: 103 16:04:40 -28.490437 2.046706 BFGS: 104 16:04:40 -28.386137 2.007632 BFGS: 105 16:04:40 -28.282324 1.969846 BFGS: 106 16:04:40 -28.179022 1.933278 BFGS: 107 16:04:40 -28.076238 1.897859 BFGS: 108 16:04:40 -27.973993 1.863528 BFGS: 109 16:04:40 -27.872296 1.830225 BFGS: 110 16:04:40 -27.771159 1.797893 BFGS: 111 16:04:40 -27.670595 1.766478 BFGS: 112 16:04:40 -27.570324 1.735931 BFGS: 113 16:04:40 -27.470919 1.706203 BFGS: 114 16:04:40 -27.371742 1.677923 BFGS: 115 16:04:40 -27.274243 1.649029 BFGS: 116 16:04:40 -27.177330 1.620844 BFGS: 117 16:04:40 -27.081008 1.593330 BFGS: 118 16:04:40 -26.985274 1.566451 BFGS: 119 16:04:40 -26.890134 1.540174 BFGS: 120 16:04:40 -26.795584 1.514464 BFGS: 121 16:04:40 -26.701631 1.489294 BFGS: 122 16:04:40 -26.608269 1.464633 BFGS: 123 16:04:40 -26.515499 1.440457 BFGS: 124 16:04:40 -26.423318 1.416739 BFGS: 125 16:04:40 -26.331724 1.393456 BFGS: 126 16:04:40 -26.240718 1.370586 BFGS: 127 16:04:40 -26.150290 1.348109 BFGS: 128 16:04:40 -26.060440 1.326004 BFGS: 129 16:04:40 -25.971166 1.304255 BFGS: 130 16:04:40 -25.882461 1.282843 BFGS: 131 16:04:40 -25.794322 1.261753 BFGS: 132 16:04:40 -25.706741 1.240971 BFGS: 133 16:04:40 -25.619719 1.220482 BFGS: 134 16:04:40 -25.533245 1.200273 BFGS: 135 16:04:40 -25.447317 1.180331 BFGS: 136 16:04:41 -25.361927 1.160647 BFGS: 137 16:04:41 -25.277071 1.141208 BFGS: 138 16:04:41 -25.192743 1.122004 BFGS: 139 16:04:41 -25.108937 1.103027 BFGS: 140 16:04:41 -25.025647 1.084267 BFGS: 141 16:04:41 -24.942826 1.065722 BFGS: 142 16:04:41 -24.860619 1.047288 BFGS: 143 16:04:41 -24.778911 1.029047 BFGS: 144 16:04:41 -24.697906 1.011042 BFGS: 145 16:04:41 -24.618082 0.992066 BFGS: 146 16:04:41 -24.538578 0.973370 BFGS: 147 16:04:41 -24.459805 0.954509 BFGS: 148 16:04:41 -24.381501 0.935796 BFGS: 149 16:04:41 -24.303495 0.917347 BFGS: 150 16:04:41 -24.226181 0.898713 BFGS: 151 16:04:41 -24.149307 0.880213 BFGS: 152 16:04:41 -24.072736 0.861951 BFGS: 153 16:04:41 -23.996531 0.843849 BFGS: 154 16:04:41 -23.920971 0.825530 BFGS: 155 16:04:41 -23.845809 0.807324 BFGS: 156 16:04:41 -23.770901 0.789355 BFGS: 157 16:04:41 -23.696595 0.771142 BFGS: 158 16:04:41 -23.622633 0.753042 BFGS: 159 16:04:41 -23.549015 0.735049 BFGS: 160 16:04:41 -23.475729 0.717155 BFGS: 161 16:04:41 -23.402772 0.699351 BFGS: 162 16:04:41 -23.330136 0.681630 BFGS: 163 16:04:41 -23.257808 0.663982 BFGS: 164 16:04:41 -23.185791 0.646395 BFGS: 165 16:04:41 -23.113941 0.628896 BFGS: 166 16:04:41 -23.042509 0.611391 BFGS: 167 16:04:41 -22.971361 0.593906 BFGS: 168 16:04:41 -22.900482 0.576422 BFGS: 169 16:04:41 -22.829871 0.558917 BFGS: 170 16:04:41 -22.759509 0.541362 BFGS: 171 16:04:41 -22.689391 0.523722 BFGS: 172 16:04:41 -22.619498 0.505952 BFGS: 173 16:04:41 -22.549816 0.487995 BFGS: 174 16:04:41 -22.480322 0.469771 BFGS: 175 16:04:41 -22.410993 0.451170 BFGS: 176 16:04:41 -22.343393 0.432480 BFGS: 177 16:04:41 -22.277921 0.413640 BFGS: 178 16:04:41 -22.215017 0.394548 BFGS: 179 16:04:41 -22.155226 0.375084 BFGS: 180 16:04:41 -22.099194 0.355101 BFGS: 181 16:04:42 -22.047666 0.334431 BFGS: 182 16:04:42 -22.001462 0.312884 BFGS: 183 16:04:42 -21.961503 0.290245 BFGS: 184 16:04:42 -21.928839 0.266263 BFGS: 185 16:04:42 -21.904720 0.240637 BFGS: 186 16:04:42 -21.890700 0.212986 BFGS: 187 16:04:42 -21.888684 0.182808 BFGS: 188 16:04:42 -21.902041 0.176203 BFGS: 189 16:04:42 -21.934423 0.171955 BFGS: 190 16:04:42 -21.983505 0.167497 BFGS: 191 16:04:42 -22.035480 0.163807 BFGS: 192 16:04:42 -22.089657 0.160597 BFGS: 193 16:04:42 -22.145602 0.157711 BFGS: 194 16:04:42 -22.203015 0.155055 BFGS: 195 16:04:42 -22.261697 0.152567 BFGS: 196 16:04:42 -22.321500 0.150205 BFGS: 197 16:04:42 -22.382314 0.147939 BFGS: 198 16:04:42 -22.444053 0.145746 BFGS: 199 16:04:42 -22.506651 0.143609 BFGS: 200 16:04:42 -22.570054 0.141513 BFGS: 201 16:04:42 -22.634217 0.139449 BFGS: 202 16:04:42 -22.699102 0.137405 BFGS: 203 16:04:42 -22.764786 0.135329 BFGS: 204 16:04:42 -22.831024 0.133209 BFGS: 205 16:04:42 -22.897831 0.132470 BFGS: 206 16:04:42 -22.965254 0.140127 BFGS: 207 16:04:42 -23.033272 0.147530 BFGS: 208 16:04:42 -23.101865 0.154715 BFGS: 209 16:04:42 -23.171018 0.161710 BFGS: 210 16:04:42 -23.240717 0.168539 BFGS: 211 16:04:42 -23.310944 0.175230 BFGS: 212 16:04:42 -23.381689 0.181800 BFGS: 213 16:04:42 -23.452941 0.188268 BFGS: 214 16:04:42 -23.524685 0.194652 BFGS: 215 16:04:42 -23.596918 0.200965 BFGS: 216 16:04:42 -23.669665 0.207235 BFGS: 217 16:04:42 -23.741984 0.214179 BFGS: 218 16:04:42 -23.815423 0.220531 BFGS: 219 16:04:42 -23.888426 0.227558 BFGS: 220 16:04:42 -23.962629 0.233922 BFGS: 221 16:04:42 -24.036411 0.240985 BFGS: 222 16:04:42 -24.110706 0.247891 BFGS: 223 16:04:42 -24.186231 0.254075 BFGS: 224 16:04:42 -24.262221 0.260218 BFGS: 225 16:04:42 -24.338661 0.266329 BFGS: 226 16:04:42 -24.415537 0.272423 BFGS: 227 16:04:42 -24.492841 0.278506 BFGS: 228 16:04:42 -24.570588 0.284594 BFGS: 229 16:04:42 -24.647810 0.291413 BFGS: 230 16:04:42 -24.725511 0.298139 BFGS: 231 16:04:42 -24.803668 0.304788 BFGS: 232 16:04:42 -24.882260 0.311375 BFGS: 233 16:04:42 -24.961265 0.317910 BFGS: 234 16:04:43 -25.040663 0.324403 BFGS: 235 16:04:43 -25.120432 0.330862 BFGS: 236 16:04:43 -25.200550 0.337292 BFGS: 237 16:04:43 -25.280995 0.343699 BFGS: 238 16:04:43 -25.361744 0.350085 BFGS: 239 16:04:43 -25.442769 0.356452 BFGS: 240 16:04:43 -25.524046 0.362799 BFGS: 241 16:04:43 -25.605546 0.369126 BFGS: 242 16:04:43 -25.687235 0.375431 BFGS: 243 16:04:43 -25.769081 0.381706 BFGS: 244 16:04:43 -25.851050 0.387948 BFGS: 245 16:04:43 -25.933100 0.394148 BFGS: 246 16:04:43 -26.015189 0.400297 BFGS: 247 16:04:43 -26.097275 0.406381 BFGS: 248 16:04:43 -26.179306 0.412389 BFGS: 249 16:04:43 -26.261233 0.418303 BFGS: 250 16:04:43 -26.343002 0.424105 BFGS: 251 16:04:43 -26.424554 0.429774 BFGS: 252 16:04:43 -26.505831 0.435286 BFGS: 253 16:04:43 -26.586766 0.440614 BFGS: 254 16:04:43 -26.667298 0.445729 BFGS: 255 16:04:43 -26.747345 0.450598 BFGS: 256 16:04:43 -26.826837 0.455186 BFGS: 257 16:04:43 -26.905688 0.459451 BFGS: 258 16:04:43 -26.983805 0.463352 BFGS: 259 16:04:43 -27.061087 0.466838 BFGS: 260 16:04:43 -27.137421 0.469858 BFGS: 261 16:04:43 -27.212386 0.472024 BFGS: 262 16:04:43 -27.297259 0.459001 BFGS: 263 16:04:43 -27.378439 0.448275 BFGS: 264 16:04:43 -27.456713 0.439212 BFGS: 265 16:04:43 -27.532568 0.431383 BFGS: 266 16:04:43 -27.604719 0.424640 BFGS: 267 16:04:43 -27.670608 0.418999 BFGS: 268 16:04:43 -27.731274 0.414197 BFGS: 269 16:04:43 -27.787444 0.410045 BFGS: 270 16:04:43 -27.839644 0.406405 BFGS: 271 16:04:43 -27.888257 0.403171 BFGS: 272 16:04:43 -27.933576 0.400263 BFGS: 273 16:04:43 -27.975822 0.397617 BFGS: 274 16:04:43 -28.015164 0.395180 BFGS: 275 16:04:43 -28.051731 0.392914 BFGS: 276 16:04:43 -28.085634 0.390782 BFGS: 277 16:04:43 -28.116951 0.388759 BFGS: 278 16:04:43 -28.145751 0.386821 BFGS: 279 16:04:43 -28.172091 0.384946 BFGS: 280 16:04:43 -28.196018 0.383117 BFGS: 281 16:04:43 -28.217278 0.381319 BFGS: 282 16:04:43 -28.236534 0.379500 BFGS: 283 16:04:43 -28.253468 0.377695 BFGS: 284 16:04:43 -28.268111 0.375891 BFGS: 285 16:04:43 -28.280497 0.374074 BFGS: 286 16:04:43 -28.290657 0.372233 BFGS: 287 16:04:44 -28.298627 0.370359 BFGS: 288 16:04:44 -28.304434 0.368442 BFGS: 289 16:04:44 -28.308118 0.366471 BFGS: 290 16:04:44 -28.309702 0.364439 BFGS: 291 16:04:44 -28.309232 0.362339 BFGS: 292 16:04:44 -28.306735 0.360163 BFGS: 293 16:04:44 -28.302255 0.357908 BFGS: 294 16:04:44 -28.295827 0.355565 BFGS: 295 16:04:44 -28.287487 0.353132 BFGS: 296 16:04:44 -28.277276 0.350604 BFGS: 297 16:04:44 -28.265238 0.347977 BFGS: 298 16:04:44 -28.251401 0.345250 BFGS: 299 16:04:44 -28.235814 0.342420 BFGS: 300 16:04:44 -28.218518 0.339484 BFGS: 301 16:04:44 -28.199546 0.336442 BFGS: 302 16:04:44 -28.178938 0.333295 BFGS: 303 16:04:44 -28.156727 0.330040 BFGS: 304 16:04:44 -28.132958 0.326678 BFGS: 305 16:04:44 -28.107662 0.323210 BFGS: 306 16:04:44 -28.079485 0.319795 BFGS: 307 16:04:44 -28.074295 0.289380 BFGS: 308 16:04:44 -28.066267 0.259499 BFGS: 309 16:04:44 -28.055335 0.230180 BFGS: 310 16:04:44 -28.041414 0.201463 BFGS: 311 16:04:44 -28.024399 0.173398 BFGS: 312 16:04:44 -28.004155 0.146049 BFGS: 313 16:04:44 -27.980550 0.119490 BFGS: 314 16:04:44 -27.953439 0.103109 BFGS: 315 16:04:44 -27.922710 0.103119 BFGS: 316 16:04:44 -27.888218 0.102838 BFGS: 317 16:04:44 -27.849822 0.102236 BFGS: 318 16:04:44 -27.807416 0.101286 BFGS: 319 16:04:44 -27.760904 0.099966 BFGS: 320 16:04:44 -27.710221 0.098255 BFGS: 321 16:04:44 -27.655321 0.096137 BFGS: 322 16:04:44 -27.596148 0.093601 BFGS: 323 16:04:44 -27.532652 0.090633 BFGS: 324 16:04:44 -27.464745 0.095879 BFGS: 325 16:04:44 -27.392310 0.106822 BFGS: 326 16:04:44 -27.315149 0.116009 BFGS: 327 16:04:44 -27.232988 0.123326 BFGS: 328 16:04:44 -27.145433 0.128626 BFGS: 329 16:04:44 -27.051891 0.131709 BFGS: 330 16:04:44 -26.951503 0.132304 BFGS: 331 16:04:44 -26.842911 0.130005 BFGS: 332 16:04:44 -26.735330 0.124724 BFGS: 333 16:04:44 -26.632331 0.116629 BFGS: 334 16:04:44 -26.533968 0.105721 BFGS: 335 16:04:44 -26.440481 0.091873 BFGS: 336 16:04:44 -26.352485 0.074724 BFGS: 337 16:04:44 -26.271463 0.053347 BFGS: 338 16:04:44 -26.202121 0.024771 BFGS: 339 16:04:44 -26.202861 0.009622 BFGS: 340 16:04:44 -26.238539 0.004541 BFGS: 341 16:04:44 -26.294316 0.010900 BFGS: 342 16:04:44 -26.336356 0.010084 BFGS: 343 16:04:44 -26.342439 0.007011 BFGS: 344 16:04:44 -26.342476 0.003775 BFGS: 345 16:04:44 -26.341664 0.001286 BFGS: 346 16:04:44 -26.342042 0.001014 BFGS: 347 16:04:44 -26.343798 0.000848 BFGS: 348 16:04:44 -26.344846 0.000185 BFGS: 349 16:04:44 -26.345007 0.000008 BFGS: 350 16:04:44 -26.345005 0.000002 BFGS: 351 16:04:44 -26.345003 0.000000 BFGS: 352 16:04:44 -26.345003 0.000000 BFGS: 353 16:04:44 -26.345003 0.000000 BFGS: 354 16:04:44 -26.345003 0.000000 BFGS: 355 16:04:44 -26.345003 0.000000 Minimization converged after 355 steps. Maximum force component: 2.3552317066191837e-09 eV/Angstrom Maximum stress component: 7.412738234700163e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 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([[6.210111168150692, -2.6557352917007824e-16, 5.2044892065229984e-17], [-3.105055584075346, 5.378114031943962, 3.981228203754101e-16], [-1.9070793018632575e-15, -3.665502790786059e-17, 32.96261836269064]]) forces = [[-1.24205626e-23 5.93418127e-24 -2.35523171e-09] [ 1.29913275e-23 -8.89996238e-24 2.35523171e-09] [-1.29913275e-23 8.89996238e-24 -2.35523171e-09] [ 1.24205626e-23 -5.93418127e-24 2.35523171e-09] [-1.24205626e-23 5.93418127e-24 -2.35523171e-09] [ 1.35620923e-23 -7.91136868e-24 2.35523171e-09]] stress = [-7.41273823e-11 -7.41273823e-11 4.24766138e-11 2.32689709e-26 -5.12294725e-26 -6.73808995e-26] energy per atom = -4.390833842979968 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0