element(s): ['O', 'Ti'] AFLOW prototype label: A7B4_aP22_2_7i_4i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['7.0437', '0.87958033', '1.5489161', '104.9742', '87.4446', '109.1536', '0.10262315', '0.87069429', '0.016130123', '0.28574781', '0.44340703', '0.92274217', '0.49696571', '0.11056999', '0.91153849', '0.60276538', '0.71077027', '0.8357933', '0.80018034', '0.43333098', '0.80453621', '0.99740087', '0.9876442', '0.7494877', '0.15260952', '0.65821592', '0.78977325', '0.91563461', '0.80414119', '0.85833428', '0.36330679', '0.78590709', '0.90970392', '0.51992973', '0.37126511', '0.83704181', '0.013981919', '0.31780342', '0.83624539'] Parameter values for parameter set 1: ['5.7461', '1.2251788', '1.2812864', '62.3033', '70.9042', '75.3119', '0.90340224', '0.034960035', '0.34880716', '0.41597117', '0.12371184', '0.2351778', '0.13882454', '0.15872487', '0.91225933', '0.6610028', '0.26367061', '0.79503249', '0.47467971', '0.32615379', '0.48660351', '0.95353935', '0.39749601', '0.37741941', '0.69120996', '0.45740626', '0.081402254', '0.77631219', '0.15540706', '0.074817353', '0.77713452', '0.11300749', '0.59309379', '0.30021859', '0.42989512', '0.23317095', '0.31250905', '0.39769203', '0.7346547'] Parameter values for parameter set 2: ['5.6586', '1.195384', '2.0951472', '98.15', '86.6621', '105.5247', '0.094947819', '0.84670575', '0.98661931', '0.55806074', '0.81859301', '0.056346683', '0.87276614', '0.53819515', '0.10615909', '0.29595614', '0.42879962', '0.11819207', '0.52752196', '0.19846009', '0.21827623', '0.99576091', '0.036123859', '0.20964443', '0.57235345', '0.73970636', '0.27799887', '0.1920895', '0.12191137', '0.085429436', '0.21043973', '0.64207915', '0.042745562', '0.58934333', '0.48141207', '0.19559846', '0.66361764', '0.96425516', '0.19853512'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.10262315 0.87069429 0.01613012] [0.28574781 0.44340703 0.92274217] [0.49696571 0.11056999 0.91153849] [0.60276538 0.71077027 0.8357933 ] [0.80018034 0.43333098 0.80453621] [0.99740087 0.9876442 0.7494877 ] [0.15260952 0.65821592 0.78977325] [0.91563461 0.80414119 0.85833428] [0.36330679 0.78590709 0.90970392] [0.51992973 0.37126511 0.83704181] [0.01398192 0.31780342 0.83624539]] spacegroup = 2 cell = [[7.0437, 0, 0], [-2.0327544048098, 5.852531911893, 0], [0.48643072461223, -2.8152423344782, 10.529391139012]] ========================================= Step Time Energy fmax BFGS: 0 16:13:40 -287.976022 4.697869 BFGS: 1 16:13:40 -289.929569 3.342653 BFGS: 2 16:13:40 -291.134037 1.766338 BFGS: 3 16:13:40 -291.884025 1.459311 BFGS: 4 16:13:40 -292.228347 1.224903 BFGS: 5 16:13:40 -292.410560 0.892439 BFGS: 6 16:13:40 -292.589956 0.923313 BFGS: 7 16:13:40 -292.712176 0.908241 BFGS: 8 16:13:40 -292.827027 0.732029 BFGS: 9 16:13:40 -292.925223 0.557507 BFGS: 10 16:13:40 -292.993580 0.455028 BFGS: 11 16:13:40 -293.042420 0.384567 BFGS: 12 16:13:40 -293.093708 0.420788 BFGS: 13 16:13:40 -293.146890 0.458305 BFGS: 14 16:13:40 -293.209843 0.541720 BFGS: 15 16:13:40 -293.281536 0.573846 BFGS: 16 16:13:40 -293.355387 0.562146 BFGS: 17 16:13:40 -293.430748 0.566380 BFGS: 18 16:13:40 -293.507488 0.564880 BFGS: 19 16:13:40 -293.583983 0.611850 BFGS: 20 16:13:40 -293.659927 0.642096 BFGS: 21 16:13:40 -293.736702 0.651703 BFGS: 22 16:13:40 -293.809882 0.654128 BFGS: 23 16:13:40 -293.882460 0.639484 BFGS: 24 16:13:40 -293.953007 0.614359 BFGS: 25 16:13:40 -294.022902 0.591367 BFGS: 26 16:13:40 -294.091585 0.593895 BFGS: 27 16:13:40 -294.160466 0.579074 BFGS: 28 16:13:40 -294.229946 0.544507 BFGS: 29 16:13:40 -294.300059 0.532349 BFGS: 30 16:13:40 -294.369745 0.590553 BFGS: 31 16:13:40 -294.440333 0.632351 BFGS: 32 16:13:40 -294.512837 0.652551 BFGS: 33 16:13:40 -294.587907 0.646177 BFGS: 34 16:13:40 -294.664952 0.607797 BFGS: 35 16:13:40 -294.743762 0.532588 BFGS: 36 16:13:40 -294.821038 0.483841 BFGS: 37 16:13:40 -294.887327 0.570429 BFGS: 38 16:13:40 -294.945775 0.583402 BFGS: 39 16:13:40 -295.000293 0.511330 BFGS: 40 16:13:40 -295.056216 0.445323 BFGS: 41 16:13:40 -295.111247 0.429835 BFGS: 42 16:13:40 -295.160729 0.401056 BFGS: 43 16:13:40 -295.204201 0.370117 BFGS: 44 16:13:40 -295.241380 0.341915 BFGS: 45 16:13:40 -295.273977 0.328395 BFGS: 46 16:13:40 -295.302620 0.314082 BFGS: 47 16:13:40 -295.329111 0.293254 BFGS: 48 16:13:40 -295.354505 0.287414 BFGS: 49 16:13:40 -295.380738 0.285922 BFGS: 50 16:13:40 -295.406352 0.288786 BFGS: 51 16:13:40 -295.432249 0.304424 BFGS: 52 16:13:40 -295.457151 0.318487 BFGS: 53 16:13:40 -295.482204 0.341251 BFGS: 54 16:13:40 -295.505617 0.361655 BFGS: 55 16:13:40 -295.528440 0.372702 BFGS: 56 16:13:40 -295.549942 0.381949 BFGS: 57 16:13:40 -295.571394 0.381588 BFGS: 58 16:13:40 -295.592090 0.381021 BFGS: 59 16:13:40 -295.613095 0.373820 BFGS: 60 16:13:40 -295.633828 0.367151 BFGS: 61 16:13:40 -295.655069 0.357002 BFGS: 62 16:13:40 -295.676250 0.347448 BFGS: 63 16:13:40 -295.697504 0.356166 BFGS: 64 16:13:40 -295.718821 0.367374 BFGS: 65 16:13:40 -295.739958 0.375301 BFGS: 66 16:13:40 -295.761020 0.379858 BFGS: 67 16:13:40 -295.782325 0.381721 BFGS: 68 16:13:40 -295.803128 0.381119 BFGS: 69 16:13:40 -295.823854 0.378599 BFGS: 70 16:13:40 -295.844342 0.374421 BFGS: 71 16:13:40 -295.864657 0.369039 BFGS: 72 16:13:40 -295.884662 0.362664 BFGS: 73 16:13:40 -295.904717 0.355613 BFGS: 74 16:13:40 -295.924669 0.348099 BFGS: 75 16:13:40 -295.944347 0.340311 BFGS: 76 16:13:40 -295.963943 0.332410 BFGS: 77 16:13:40 -295.983398 0.324471 BFGS: 78 16:13:40 -296.002738 0.316599 BFGS: 79 16:13:40 -296.022137 0.308890 BFGS: 80 16:13:40 -296.041350 0.301372 BFGS: 81 16:13:40 -296.060598 0.294080 BFGS: 82 16:13:40 -296.079964 0.287044 BFGS: 83 16:13:40 -296.099196 0.280433 BFGS: 84 16:13:40 -296.118498 0.295561 BFGS: 85 16:13:41 -296.137791 0.310613 BFGS: 86 16:13:41 -296.157097 0.325599 BFGS: 87 16:13:41 -296.176456 0.340518 BFGS: 88 16:13:41 -296.195864 0.355371 BFGS: 89 16:13:41 -296.215256 0.370150 BFGS: 90 16:13:41 -296.234987 0.384873 BFGS: 91 16:13:41 -296.254537 0.399492 BFGS: 92 16:13:41 -296.274257 0.414056 BFGS: 93 16:13:41 -296.293909 0.428530 BFGS: 94 16:13:41 -296.313859 0.442955 BFGS: 95 16:13:41 -296.334248 0.457298 BFGS: 96 16:13:41 -296.354146 0.471548 BFGS: 97 16:13:41 -296.374335 0.485726 BFGS: 98 16:13:41 -296.394465 0.499821 BFGS: 99 16:13:41 -296.414525 0.513812 BFGS: 100 16:13:41 -296.434905 0.527734 BFGS: 101 16:13:41 -296.455127 0.541534 BFGS: 102 16:13:41 -296.475788 0.555244 BFGS: 103 16:13:41 -296.496021 0.568817 BFGS: 104 16:13:41 -296.516600 0.582307 BFGS: 105 16:13:41 -296.536968 0.595656 BFGS: 106 16:13:41 -296.557430 0.608890 BFGS: 107 16:13:41 -296.578038 0.621993 BFGS: 108 16:13:41 -296.598814 0.634965 BFGS: 109 16:13:41 -296.619663 0.647788 BFGS: 110 16:13:41 -296.640472 0.660455 BFGS: 111 16:13:41 -296.661474 0.672982 BFGS: 112 16:13:41 -296.682299 0.685330 BFGS: 113 16:13:41 -296.703331 0.697523 BFGS: 114 16:13:41 -296.724705 0.709570 BFGS: 115 16:13:41 -296.745865 0.721416 BFGS: 116 16:13:41 -296.766858 0.733092 BFGS: 117 16:13:41 -296.788052 0.744584 BFGS: 118 16:13:41 -296.809531 0.755931 BFGS: 119 16:13:41 -296.830947 0.767071 BFGS: 120 16:13:41 -296.852487 0.778033 BFGS: 121 16:13:41 -296.874052 0.788800 BFGS: 122 16:13:41 -296.895991 0.807354 BFGS: 123 16:13:41 -296.918262 0.816631 BFGS: 124 16:13:41 -296.940935 0.826882 BFGS: 125 16:13:41 -296.962917 0.836547 BFGS: 126 16:13:41 -296.985514 0.846088 BFGS: 127 16:13:41 -297.007875 0.855544 BFGS: 128 16:13:41 -297.030353 0.864787 BFGS: 129 16:13:41 -297.052852 0.873920 BFGS: 130 16:13:41 -297.075476 0.882884 BFGS: 131 16:13:41 -297.098241 0.891707 BFGS: 132 16:13:41 -297.121330 0.900388 BFGS: 133 16:13:41 -297.144528 0.908900 BFGS: 134 16:13:41 -297.167704 0.917272 BFGS: 135 16:13:41 -297.191301 0.925522 BFGS: 136 16:13:41 -297.215061 0.933625 BFGS: 137 16:13:41 -297.238933 0.941563 BFGS: 138 16:13:41 -297.262948 0.949363 BFGS: 139 16:13:41 -297.287035 0.957000 BFGS: 140 16:13:41 -297.311337 0.964493 BFGS: 141 16:13:41 -297.335760 0.971810 BFGS: 142 16:13:41 -297.360398 0.978986 BFGS: 143 16:13:41 -297.385201 0.985984 BFGS: 144 16:13:41 -297.410291 0.992828 BFGS: 145 16:13:41 -297.435401 0.999484 BFGS: 146 16:13:42 -297.460540 1.005945 BFGS: 147 16:13:42 -297.486077 1.012218 BFGS: 148 16:13:42 -297.511460 1.018271 BFGS: 149 16:13:42 -297.537052 1.024121 BFGS: 150 16:13:42 -297.563008 1.029774 BFGS: 151 16:13:42 -297.588912 1.035170 BFGS: 152 16:13:42 -297.615148 1.040343 BFGS: 153 16:13:42 -297.641401 1.045281 BFGS: 154 16:13:42 -297.667795 1.049975 BFGS: 155 16:13:42 -297.694484 1.054405 BFGS: 156 16:13:42 -297.721167 1.058559 BFGS: 157 16:13:42 -297.747939 1.062418 BFGS: 158 16:13:42 -297.775450 1.066019 BFGS: 159 16:13:42 -297.802815 1.069321 BFGS: 160 16:13:42 -297.830344 1.072333 BFGS: 161 16:13:42 -297.858189 1.075045 BFGS: 162 16:13:42 -297.886132 1.077433 BFGS: 163 16:13:42 -297.914215 1.079490 BFGS: 164 16:13:43 -297.942545 1.081225 BFGS: 165 16:13:43 -297.970974 1.082604 BFGS: 166 16:13:43 -297.999599 1.083652 BFGS: 167 16:13:43 -298.028411 1.084334 BFGS: 168 16:13:43 -298.057621 1.084699 BFGS: 169 16:13:43 -298.086927 1.084702 BFGS: 170 16:13:43 -298.116532 1.084352 BFGS: 171 16:13:43 -298.146445 1.083641 BFGS: 172 16:13:43 -298.176524 1.082582 BFGS: 173 16:13:43 -298.207044 1.081164 BFGS: 174 16:13:43 -298.237604 1.079386 BFGS: 175 16:13:43 -298.268712 1.085858 BFGS: 176 16:13:43 -298.300163 1.096283 BFGS: 177 16:13:43 -298.331646 1.106166 BFGS: 178 16:13:43 -298.363465 1.115564 BFGS: 179 16:13:43 -298.395784 1.124431 BFGS: 180 16:13:43 -298.428130 1.132870 BFGS: 181 16:13:44 -298.460914 1.140827 BFGS: 182 16:13:44 -298.494104 1.148370 BFGS: 183 16:13:44 -298.527415 1.155442 BFGS: 184 16:13:44 -298.561328 1.162143 BFGS: 185 16:13:44 -298.595484 1.168421 BFGS: 186 16:13:44 -298.629934 1.174343 BFGS: 187 16:13:44 -298.664787 1.179845 BFGS: 188 16:13:44 -298.699993 1.185859 BFGS: 189 16:13:44 -298.735478 1.196288 BFGS: 190 16:13:45 -298.771343 1.206483 BFGS: 191 16:13:45 -298.807693 1.216587 BFGS: 192 16:13:45 -298.844275 1.226379 BFGS: 193 16:13:45 -298.881371 1.236140 BFGS: 194 16:13:45 -298.918761 1.245522 BFGS: 195 16:13:45 -298.956551 1.255006 BFGS: 196 16:13:46 -298.994855 1.263889 BFGS: 197 16:13:46 -299.033591 1.273117 BFGS: 198 16:13:46 -299.072805 1.281361 BFGS: 199 16:13:46 -299.112421 1.290542 BFGS: 200 16:13:46 -299.152308 1.297799 BFGS: 201 16:13:46 -299.193000 1.316411 BFGS: 202 16:13:46 -299.233950 1.332817 BFGS: 203 16:13:46 -299.275986 1.355275 BFGS: 204 16:13:46 -299.317585 1.367081 BFGS: 205 16:13:47 -299.360826 1.385878 BFGS: 206 16:13:47 -299.404228 1.393022 BFGS: 207 16:13:47 -299.449708 1.403948 BFGS: 208 16:13:47 -299.496649 1.402933 BFGS: 209 16:13:47 -299.547226 1.401259 BFGS: 210 16:13:47 -299.603126 1.382247 BFGS: 211 16:13:47 -299.671215 1.402187 BFGS: 212 16:13:47 -299.734718 1.450610 BFGS: 213 16:13:48 -299.798364 1.474694 BFGS: 214 16:13:48 -299.861929 1.489349 BFGS: 215 16:13:48 -299.929055 1.476293 BFGS: 216 16:13:48 -299.994579 1.459880 BFGS: 217 16:13:48 -300.061560 1.427306 BFGS: 218 16:13:48 -300.124599 1.398283 BFGS: 219 16:13:48 -300.187420 1.364027 BFGS: 220 16:13:48 -300.246675 1.352818 BFGS: 221 16:13:48 -300.305530 1.342687 BFGS: 222 16:13:48 -300.361733 1.322981 BFGS: 223 16:13:48 -300.418330 1.300108 BFGS: 224 16:13:48 -300.473775 1.268778 BFGS: 225 16:13:49 -300.530016 1.258422 BFGS: 226 16:13:49 -300.586022 1.257069 BFGS: 227 16:13:49 -300.643162 1.259140 BFGS: 228 16:13:49 -300.700802 1.263097 BFGS: 229 16:13:49 -300.759553 1.268588 BFGS: 230 16:13:49 -300.819538 1.274499 BFGS: 231 16:13:49 -300.880746 1.280641 BFGS: 232 16:13:49 -300.943889 1.286443 BFGS: 233 16:13:49 -301.009764 1.291942 BFGS: 234 16:13:50 -301.078107 1.296994 BFGS: 235 16:13:50 -301.150096 1.301761 BFGS: 236 16:13:50 -301.226698 1.306280 BFGS: 237 16:13:50 -301.309396 1.310701 BFGS: 238 16:13:50 -301.398681 1.315072 BFGS: 239 16:13:50 -301.495498 1.319324 BFGS: 240 16:13:50 -301.601490 1.323224 BFGS: 241 16:13:50 -301.710028 1.325831 BFGS: 242 16:13:50 -301.818969 1.326120 BFGS: 243 16:13:50 -301.927725 1.322799 BFGS: 244 16:13:50 -302.037176 1.314388 BFGS: 245 16:13:51 -302.147455 1.298921 BFGS: 246 16:13:51 -302.258148 1.273971 BFGS: 247 16:13:51 -302.366987 1.236930 BFGS: 248 16:13:51 -302.475845 1.185325 BFGS: 249 16:13:51 -302.582211 1.117126 BFGS: 250 16:13:51 -302.690213 1.042355 BFGS: 251 16:13:51 -302.766110 0.968403 BFGS: 252 16:13:51 -302.827968 0.945960 BFGS: 253 16:13:51 -302.905408 0.913048 BFGS: 254 16:13:51 -302.996743 0.928755 BFGS: 255 16:13:51 -303.089068 0.904072 BFGS: 256 16:13:51 -303.176261 0.908170 BFGS: 257 16:13:52 -303.260486 0.914976 BFGS: 258 16:13:52 -303.336941 0.899077 BFGS: 259 16:13:52 -303.392553 0.866899 BFGS: 260 16:13:52 -303.443034 0.838659 BFGS: 261 16:13:52 -303.482179 0.809984 BFGS: 262 16:13:52 -303.523199 0.790370 BFGS: 263 16:13:52 -303.558491 0.766504 BFGS: 264 16:13:52 -303.597598 0.749674 BFGS: 265 16:13:52 -303.635099 0.734033 BFGS: 266 16:13:52 -303.679312 0.699949 BFGS: 267 16:13:52 -303.724491 0.654139 BFGS: 268 16:13:52 -303.768620 0.600171 BFGS: 269 16:13:52 -303.811554 0.546941 BFGS: 270 16:13:53 -303.854848 0.491661 BFGS: 271 16:13:53 -303.894291 0.470421 BFGS: 272 16:13:53 -303.928621 0.434399 BFGS: 273 16:13:53 -303.954473 0.380646 BFGS: 274 16:13:53 -303.974735 0.350178 BFGS: 275 16:13:53 -303.991795 0.331929 BFGS: 276 16:13:53 -304.019916 0.305450 BFGS: 277 16:13:53 -304.044243 0.303732 BFGS: 278 16:13:53 -304.072096 0.277874 BFGS: 279 16:13:53 -304.098476 0.269461 BFGS: 280 16:13:53 -304.129227 0.241041 BFGS: 281 16:13:53 -304.151817 0.253386 BFGS: 282 16:13:54 -304.173899 0.236277 BFGS: 283 16:13:54 -304.184048 0.241380 BFGS: 284 16:13:54 -304.190668 0.239209 BFGS: 285 16:13:54 -304.195202 0.187786 BFGS: 286 16:13:54 -304.199827 0.159820 BFGS: 287 16:13:54 -304.203814 0.124307 BFGS: 288 16:13:54 -304.207724 0.125961 BFGS: 289 16:13:54 -304.210941 0.127179 BFGS: 290 16:13:54 -304.213191 0.115919 BFGS: 291 16:13:54 -304.213880 0.117867 BFGS: 292 16:13:54 -304.214277 0.110367 BFGS: 293 16:13:54 -304.215397 0.120917 BFGS: 294 16:13:55 -304.218035 0.117889 BFGS: 295 16:13:55 -304.223076 0.116539 BFGS: 296 16:13:55 -304.228236 0.076039 BFGS: 297 16:13:55 -304.231719 0.057163 BFGS: 298 16:13:55 -304.232818 0.053394 BFGS: 299 16:13:55 -304.233859 0.048625 BFGS: 300 16:13:56 -304.234256 0.046211 BFGS: 301 16:13:56 -304.234309 0.042920 BFGS: 302 16:13:56 -304.233602 0.049285 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0.000001 BFGS: 9836 16:22:50 -304.233673 0.000000 BFGS: 9837 16:22:50 -304.233674 0.000001 BFGS: 9838 16:22:50 -304.233672 0.000000 BFGS: 9839 16:22:50 -304.233671 0.000000 BFGS: 9840 16:22:50 -304.233674 0.000000 BFGS: 9841 16:22:50 -304.233672 0.000000 BFGS: 9842 16:22:50 -304.233673 0.000001 BFGS: 9843 16:22:50 -304.233674 0.000001 BFGS: 9844 16:22:50 -304.233671 0.000000 BFGS: 9845 16:22:50 -304.233674 0.000000 BFGS: 9846 16:22:51 -304.233672 0.000001 BFGS: 9847 16:22:51 -304.233673 0.000000 BFGS: 9848 16:22:51 -304.233671 0.000000 BFGS: 9849 16:22:51 -304.233673 0.000000 BFGS: 9850 16:22:51 -304.233673 0.000001 BFGS: 9851 16:22:51 -304.233673 0.000001 BFGS: 9852 16:22:51 -304.233673 0.000000 BFGS: 9853 16:22:51 -304.233673 0.000000 BFGS: 9854 16:22:51 -304.233673 0.000000 BFGS: 9855 16:22:51 -304.233672 0.000000 BFGS: 9856 16:22:51 -304.233673 0.000000 BFGS: 9857 16:22:51 -304.233673 0.000001 BFGS: 9858 16:22:51 -304.233673 0.000001 BFGS: 9859 16:22:51 -304.233673 0.000000 BFGS: 9860 16:22:51 -304.233673 0.000001 BFGS: 9861 16:22:51 -304.233673 0.000000 BFGS: 9862 16:22:51 -304.233671 0.000000 BFGS: 9863 16:22:51 -304.233674 0.000001 BFGS: 9864 16:22:51 -304.233671 0.000000 BFGS: 9865 16:22:51 -304.233674 0.000001 BFGS: 9866 16:22:51 -304.233674 0.000001 BFGS: 9867 16:22:51 -304.233672 0.000000 BFGS: 9868 16:22:51 -304.233672 0.000000 BFGS: 9869 16:22:51 -304.233672 0.000000 BFGS: 9870 16:22:51 -304.233673 0.000001 BFGS: 9871 16:22:51 -304.233674 0.000000 BFGS: 9872 16:22:51 -304.233671 0.000000 BFGS: 9873 16:22:51 -304.233673 0.000000 BFGS: 9874 16:22:51 -304.233670 0.000000 BFGS: 9875 16:22:51 -304.233675 0.000001 BFGS: 9876 16:22:51 -304.233672 0.000000 BFGS: 9877 16:22:51 -304.233675 0.000001 BFGS: 9878 16:22:51 -304.233672 0.000001 BFGS: 9879 16:22:51 -304.233672 0.000000 BFGS: 9880 16:22:51 -304.233674 0.000000 BFGS: 9881 16:22:51 -304.233672 0.000000 BFGS: 9882 16:22:52 -304.233675 0.000001 BFGS: 9883 16:22:52 -304.233670 0.000000 BFGS: 9884 16:22:52 -304.233673 0.000000 BFGS: 9885 16:22:52 -304.233673 0.000000 BFGS: 9886 16:22:52 -304.233673 0.000001 BFGS: 9887 16:22:52 -304.233675 0.000000 BFGS: 9888 16:22:52 -304.233671 0.000001 BFGS: 9889 16:22:52 -304.233672 0.000000 BFGS: 9890 16:22:52 -304.233671 0.000000 BFGS: 9891 16:22:52 -304.233675 0.000000 BFGS: 9892 16:22:52 -304.233672 0.000001 BFGS: 9893 16:22:52 -304.233672 0.000000 BFGS: 9894 16:22:52 -304.233673 0.000000 BFGS: 9895 16:22:52 -304.233671 0.000001 BFGS: 9896 16:22:52 -304.233675 0.000001 BFGS: 9897 16:22:52 -304.233671 0.000001 BFGS: 9898 16:22:52 -304.233674 0.000001 BFGS: 9899 16:22:52 -304.233671 0.000000 BFGS: 9900 16:22:52 -304.233674 0.000000 BFGS: 9901 16:22:52 -304.233673 0.000001 BFGS: 9902 16:22:52 -304.233674 0.000000 BFGS: 9903 16:22:52 -304.233673 0.000001 BFGS: 9904 16:22:52 -304.233672 0.000000 BFGS: 9905 16:22:52 -304.233672 0.000000 BFGS: 9906 16:22:52 -304.233673 0.000000 BFGS: 9907 16:22:52 -304.233673 0.000001 BFGS: 9908 16:22:52 -304.233673 0.000000 BFGS: 9909 16:22:52 -304.233673 0.000000 BFGS: 9910 16:22:52 -304.233672 0.000001 BFGS: 9911 16:22:52 -304.233672 0.000001 BFGS: 9912 16:22:52 -304.233673 0.000001 BFGS: 9913 16:22:52 -304.233672 0.000001 BFGS: 9914 16:22:53 -304.233674 0.000001 BFGS: 9915 16:22:53 -304.233672 0.000000 BFGS: 9916 16:22:53 -304.233672 0.000000 BFGS: 9917 16:22:53 -304.233674 0.000000 BFGS: 9918 16:22:53 -304.233672 0.000001 BFGS: 9919 16:22:53 -304.233673 0.000000 BFGS: 9920 16:22:53 -304.233672 0.000000 BFGS: 9921 16:22:53 -304.233673 0.000001 BFGS: 9922 16:22:53 -304.233672 0.000000 BFGS: 9923 16:22:53 -304.233672 0.000000 BFGS: 9924 16:22:53 -304.233673 0.000000 BFGS: 9925 16:22:53 -304.233672 0.000001 BFGS: 9926 16:22:53 -304.233674 0.000000 BFGS: 9927 16:22:53 -304.233672 0.000000 BFGS: 9928 16:22:53 -304.233672 0.000000 BFGS: 9929 16:22:53 -304.233672 0.000000 BFGS: 9930 16:22:53 -304.233673 0.000001 BFGS: 9931 16:22:53 -304.233673 0.000001 BFGS: 9932 16:22:53 -304.233671 0.000001 BFGS: 9933 16:22:53 -304.233674 0.000001 BFGS: 9934 16:22:53 -304.233671 0.000000 BFGS: 9935 16:22:53 -304.233674 0.000000 BFGS: 9936 16:22:53 -304.233671 0.000001 BFGS: 9937 16:22:53 -304.233674 0.000001 BFGS: 9938 16:22:53 -304.233672 0.000000 BFGS: 9939 16:22:53 -304.233673 0.000001 BFGS: 9940 16:22:53 -304.233673 0.000000 BFGS: 9941 16:22:53 -304.233672 0.000001 BFGS: 9942 16:22:53 -304.233674 0.000000 BFGS: 9943 16:22:53 -304.233672 0.000000 BFGS: 9944 16:22:53 -304.233674 0.000000 BFGS: 9945 16:22:53 -304.233672 0.000000 BFGS: 9946 16:22:53 -304.233673 0.000000 BFGS: 9947 16:22:53 -304.233671 0.000000 BFGS: 9948 16:22:53 -304.233673 0.000000 BFGS: 9949 16:22:53 -304.233673 0.000001 BFGS: 9950 16:22:54 -304.233673 0.000000 BFGS: 9951 16:22:54 -304.233672 0.000000 BFGS: 9952 16:22:54 -304.233672 0.000001 BFGS: 9953 16:22:54 -304.233673 0.000001 BFGS: 9954 16:22:54 -304.233672 0.000000 BFGS: 9955 16:22:54 -304.233673 0.000000 BFGS: 9956 16:22:54 -304.233672 0.000000 BFGS: 9957 16:22:54 -304.233673 0.000000 BFGS: 9958 16:22:54 -304.233673 0.000000 BFGS: 9959 16:22:54 -304.233673 0.000001 BFGS: 9960 16:22:54 -304.233672 0.000000 BFGS: 9961 16:22:54 -304.233673 0.000000 BFGS: 9962 16:22:54 -304.233674 0.000001 BFGS: 9963 16:22:54 -304.233671 0.000001 BFGS: 9964 16:22:54 -304.233674 0.000001 BFGS: 9965 16:22:54 -304.233672 0.000000 BFGS: 9966 16:22:54 -304.233673 0.000000 BFGS: 9967 16:22:54 -304.233672 0.000000 BFGS: 9968 16:22:54 -304.233672 0.000000 BFGS: 9969 16:22:54 -304.233672 0.000000 BFGS: 9970 16:22:54 -304.233673 0.000001 BFGS: 9971 16:22:54 -304.233672 0.000001 BFGS: 9972 16:22:54 -304.233673 0.000001 BFGS: 9973 16:22:54 -304.233675 0.000001 BFGS: 9974 16:22:55 -304.233671 0.000000 BFGS: 9975 16:22:55 -304.233673 0.000000 BFGS: 9976 16:22:55 -304.233672 0.000001 BFGS: 9977 16:22:55 -304.233673 0.000001 BFGS: 9978 16:22:55 -304.233674 0.000000 BFGS: 9979 16:22:55 -304.233672 0.000000 BFGS: 9980 16:22:55 -304.233673 0.000000 BFGS: 9981 16:22:55 -304.233673 0.000000 BFGS: 9982 16:22:55 -304.233673 0.000000 BFGS: 9983 16:22:55 -304.233672 0.000000 BFGS: 9984 16:22:55 -304.233673 0.000000 BFGS: 9985 16:22:55 -304.233671 0.000000 BFGS: 9986 16:22:55 -304.233674 0.000001 BFGS: 9987 16:22:55 -304.233673 0.000000 BFGS: 9988 16:22:55 -304.233672 0.000001 BFGS: 9989 16:22:55 -304.233673 0.000001 BFGS: 9990 16:22:55 -304.233672 0.000000 BFGS: 9991 16:22:55 -304.233672 0.000000 BFGS: 9992 16:22:55 -304.233672 0.000001 BFGS: 9993 16:22:55 -304.233673 0.000001 BFGS: 9994 16:22:55 -304.233673 0.000000 BFGS: 9995 16:22:55 -304.233671 0.000000 BFGS: 9996 16:22:55 -304.233673 0.000000 BFGS: 9997 16:22:55 -304.233672 0.000001 BFGS: 9998 16:22:55 -304.233673 0.000000 BFGS: 9999 16:22:55 -304.233673 0.000000 BFGS: 10000 16:22:55 -304.233673 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.583258015160428e-07 eV/Angstrom Maximum stress component: 1.2442326530866757e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.16460447e-01 8.71838464e-01 6.61337599e-02] [8.83539553e-01 1.28161536e-01 9.33866240e-01] [3.42495192e-01 4.90570063e-01 9.02353056e-01] [6.57504808e-01 5.09429937e-01 9.76469440e-02] [4.08187998e-01 1.03712448e-02 8.52330126e-01] [5.91812002e-01 9.89628755e-01 1.47669874e-01] [6.64785003e-01 6.05495696e-01 7.17642692e-01] [3.35214997e-01 3.94504304e-01 2.82357308e-01] [7.77143661e-01 3.12810988e-01 7.06681675e-01] [2.22856339e-01 6.87189012e-01 2.93318325e-01] [1.37008213e-01 8.47560790e-03 6.18531012e-01] [8.62991787e-01 9.91524392e-01 3.81468988e-01] [1.67464641e-01 5.16644621e-01 6.12011010e-01] [8.32535359e-01 4.83355379e-01 3.87988990e-01] [9.99488013e-01 6.99224293e-01 7.23294231e-01] [5.11987187e-04 3.00775707e-01 2.76705769e-01] [5.22327908e-01 7.92276220e-01 8.17582764e-01] [4.77672092e-01 2.07723780e-01 1.82417236e-01] [5.01589775e-01 2.96382444e-01 7.78757070e-01] [4.98410225e-01 7.03617556e-01 2.21242930e-01] [8.22444845e-04 2.27869133e-01 7.10639706e-01] [9.99177555e-01 7.72130867e-01 2.89360294e-01]] cellpar = Cell([[6.644798434308877, -1.0981863382355976, -0.5472196855222404], [-2.903323821879048, 6.136023401546005, 0.060614368414603895], [-0.06761344275514829, -3.248793424095093, 6.100216581989725]]) forces = [[-1.49572316e-07 1.49249535e-07 -5.44578180e-08] [ 1.49572316e-07 -1.49249535e-07 5.44578180e-08] [-3.83143610e-08 -1.92394837e-08 -1.56867944e-08] [ 3.83143610e-08 1.92394837e-08 1.56867944e-08] [-9.53375842e-08 2.92128696e-08 -9.88762021e-09] [ 9.53375842e-08 -2.92128696e-08 9.88762021e-09] [ 6.91287843e-08 -3.45789064e-08 8.38448816e-08] [-6.91287843e-08 3.45789064e-08 -8.38448816e-08] [-1.58016500e-08 -2.97627909e-08 -1.18365279e-07] [ 1.58016500e-08 2.97627909e-08 1.18365279e-07] [ 6.25482067e-09 -9.81034485e-09 -3.97846790e-08] [-6.25482067e-09 9.81034485e-09 3.97846790e-08] [-3.12026959e-09 4.99534075e-08 7.26057277e-08] [ 3.12026959e-09 -4.99534075e-08 -7.26057277e-08] [-2.14057709e-08 -4.89806881e-08 3.04580515e-08] [ 2.14057709e-08 4.89806881e-08 -3.04580515e-08] [-1.16604162e-07 -1.57993025e-09 1.57073746e-07] [ 1.16604162e-07 1.57993025e-09 -1.57073746e-07] [-1.92911167e-07 -1.34879333e-07 2.44375559e-07] [ 1.92911167e-07 1.34879333e-07 -2.44375559e-07] [ 4.58325802e-07 5.02169805e-08 1.25070692e-07] [-4.58325802e-07 -5.02169805e-08 -1.25070692e-07]] stress = [ 1.24423265e-08 -8.41823815e-09 2.29415180e-09 -4.56527021e-09 2.33362017e-09 5.65505602e-10] energy per atom = -13.828803332941161 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.90340224 0.03496004 0.34880716] [0.41597117 0.12371184 0.2351778 ] [0.13882454 0.15872487 0.91225933] [0.6610028 0.26367061 0.79503249] [0.47467971 0.32615379 0.48660351] [0.95353935 0.39749601 0.37741941] [0.69120996 0.45740626 0.08140225] [0.77631219 0.15540706 0.07481735] [0.77713452 0.11300749 0.59309379] [0.30021859 0.42989512 0.23317095] [0.31250905 0.39769203 0.7346547 ]] spacegroup = 2 cell = [[5.7461, 0, 0], [1.7850415843348, 6.8099358691691, 0], [2.4085990715017, 2.9062348552585, 6.3211852716751]] ========================================= Step Time Energy fmax BFGS: 0 16:22:57 -302.178810 4.480873 BFGS: 1 16:22:58 -303.382638 2.994676 BFGS: 2 16:22:58 -304.230392 1.608789 BFGS: 3 16:22:58 -304.789521 1.423529 BFGS: 4 16:22:58 -305.118358 1.365393 BFGS: 5 16:22:58 -305.368530 1.320775 BFGS: 6 16:22:58 -305.599347 1.241940 BFGS: 7 16:22:58 -305.804750 1.175157 BFGS: 8 16:22:58 -305.979906 1.110479 BFGS: 9 16:22:58 -306.126437 1.045793 BFGS: 10 16:22:58 -306.250502 0.982045 BFGS: 11 16:22:58 -306.358780 0.919654 BFGS: 12 16:22:58 -306.457936 0.858752 BFGS: 13 16:22:58 -306.551961 0.799060 BFGS: 14 16:22:58 -306.643028 0.739317 BFGS: 15 16:22:58 -306.732178 0.763091 BFGS: 16 16:22:58 -306.819127 0.801108 BFGS: 17 16:22:58 -306.904167 0.810452 BFGS: 18 16:22:58 -306.986410 0.792321 BFGS: 19 16:22:58 -307.064903 0.747809 BFGS: 20 16:22:58 -307.138600 0.677594 BFGS: 21 16:22:58 -307.206548 0.581814 BFGS: 22 16:22:58 -307.267496 0.456293 BFGS: 23 16:22:58 -307.318888 0.300991 BFGS: 24 16:22:58 -307.359720 0.260184 BFGS: 25 16:22:58 -307.377581 0.257964 BFGS: 26 16:22:58 -307.389571 0.234436 BFGS: 27 16:22:58 -307.392595 0.201035 BFGS: 28 16:22:58 -307.393958 0.176004 BFGS: 29 16:22:58 -307.399388 0.161129 BFGS: 30 16:22:58 -307.410899 0.155880 BFGS: 31 16:22:58 -307.424700 0.155450 BFGS: 32 16:22:58 -307.435549 0.149582 BFGS: 33 16:22:58 -307.441678 0.132108 BFGS: 34 16:22:58 -307.441730 0.116885 BFGS: 35 16:22:59 -307.437919 0.118345 BFGS: 36 16:22:59 -307.433885 0.094202 BFGS: 37 16:22:59 -307.433912 0.082415 BFGS: 38 16:22:59 -307.438192 0.061027 BFGS: 39 16:22:59 -307.444085 0.059328 BFGS: 40 16:22:59 -307.448773 0.048402 BFGS: 41 16:22:59 -307.450287 0.042069 BFGS: 42 16:22:59 -307.449465 0.035972 BFGS: 43 16:22:59 -307.446788 0.031842 BFGS: 44 16:22:59 -307.445694 0.031672 BFGS: 45 16:22:59 -307.444831 0.030947 BFGS: 46 16:22:59 -307.445277 0.028037 BFGS: 47 16:22:59 -307.447060 0.027073 BFGS: 48 16:22:59 -307.449179 0.025711 BFGS: 49 16:22:59 -307.451010 0.024163 BFGS: 50 16:22:59 -307.451797 0.029215 BFGS: 51 16:22:59 -307.451227 0.031057 BFGS: 52 16:22:59 -307.451011 0.028483 BFGS: 53 16:22:59 -307.450244 0.022891 BFGS: 54 16:22:59 -307.450153 0.018004 BFGS: 55 16:22:59 -307.450817 0.018626 BFGS: 56 16:22:59 -307.451919 0.018931 BFGS: 57 16:22:59 -307.453020 0.020200 BFGS: 58 16:22:59 -307.454012 0.020598 BFGS: 59 16:22:59 -307.454611 0.024334 BFGS: 60 16:22:59 -307.454611 0.023896 BFGS: 61 16:22:59 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9869 16:29:14 -307.454185 0.000001 BFGS: 9870 16:29:14 -307.454188 0.000001 BFGS: 9871 16:29:14 -307.454187 0.000000 BFGS: 9872 16:29:14 -307.454185 0.000001 BFGS: 9873 16:29:14 -307.454187 0.000000 BFGS: 9874 16:29:14 -307.454187 0.000001 BFGS: 9875 16:29:14 -307.454186 0.000001 BFGS: 9876 16:29:14 -307.454188 0.000000 BFGS: 9877 16:29:14 -307.454187 0.000000 BFGS: 9878 16:29:14 -307.454186 0.000001 BFGS: 9879 16:29:14 -307.454186 0.000001 BFGS: 9880 16:29:14 -307.454189 0.000001 BFGS: 9881 16:29:14 -307.454186 0.000000 BFGS: 9882 16:29:14 -307.454185 0.000001 BFGS: 9883 16:29:14 -307.454188 0.000000 BFGS: 9884 16:29:14 -307.454186 0.000001 BFGS: 9885 16:29:14 -307.454186 0.000000 BFGS: 9886 16:29:14 -307.454188 0.000000 BFGS: 9887 16:29:14 -307.454185 0.000001 BFGS: 9888 16:29:14 -307.454188 0.000001 BFGS: 9889 16:29:14 -307.454187 0.000001 BFGS: 9890 16:29:14 -307.454186 0.000001 BFGS: 9891 16:29:14 -307.454184 0.000001 BFGS: 9892 16:29:14 -307.454189 0.000001 BFGS: 9893 16:29:14 -307.454186 0.000001 BFGS: 9894 16:29:15 -307.454187 0.000001 BFGS: 9895 16:29:15 -307.454186 0.000001 BFGS: 9896 16:29:15 -307.454190 0.000001 BFGS: 9897 16:29:15 -307.454184 0.000001 BFGS: 9898 16:29:15 -307.454187 0.000001 BFGS: 9899 16:29:15 -307.454188 0.000001 BFGS: 9900 16:29:15 -307.454186 0.000001 BFGS: 9901 16:29:15 -307.454186 0.000001 BFGS: 9902 16:29:15 -307.454189 0.000001 BFGS: 9903 16:29:15 -307.454185 0.000001 BFGS: 9904 16:29:15 -307.454187 0.000000 BFGS: 9905 16:29:15 -307.454185 0.000001 BFGS: 9906 16:29:15 -307.454187 0.000001 BFGS: 9907 16:29:15 -307.454187 0.000000 BFGS: 9908 16:29:15 -307.454187 0.000001 BFGS: 9909 16:29:15 -307.454186 0.000001 BFGS: 9910 16:29:15 -307.454188 0.000001 BFGS: 9911 16:29:15 -307.454185 0.000001 BFGS: 9912 16:29:15 -307.454187 0.000000 BFGS: 9913 16:29:15 -307.454188 0.000001 BFGS: 9914 16:29:15 -307.454186 0.000001 BFGS: 9915 16:29:15 -307.454185 0.000001 BFGS: 9916 16:29:15 -307.454189 0.000001 BFGS: 9917 16:29:15 -307.454186 0.000001 BFGS: 9918 16:29:15 -307.454188 0.000000 BFGS: 9919 16:29:15 -307.454184 0.000001 BFGS: 9920 16:29:15 -307.454188 0.000001 BFGS: 9921 16:29:15 -307.454186 0.000001 BFGS: 9922 16:29:15 -307.454185 0.000001 BFGS: 9923 16:29:15 -307.454188 0.000001 BFGS: 9924 16:29:15 -307.454186 0.000001 BFGS: 9925 16:29:15 -307.454187 0.000001 BFGS: 9926 16:29:15 -307.454186 0.000000 BFGS: 9927 16:29:15 -307.454189 0.000001 BFGS: 9928 16:29:16 -307.454184 0.000001 BFGS: 9929 16:29:16 -307.454187 0.000000 BFGS: 9930 16:29:16 -307.454189 0.000001 BFGS: 9931 16:29:16 -307.454185 0.000001 BFGS: 9932 16:29:16 -307.454186 0.000001 BFGS: 9933 16:29:16 -307.454187 0.000000 BFGS: 9934 16:29:16 -307.454187 0.000000 BFGS: 9935 16:29:16 -307.454187 0.000001 BFGS: 9936 16:29:16 -307.454186 0.000000 BFGS: 9937 16:29:16 -307.454190 0.000001 BFGS: 9938 16:29:16 -307.454184 0.000001 BFGS: 9939 16:29:16 -307.454186 0.000000 BFGS: 9940 16:29:16 -307.454188 0.000000 BFGS: 9941 16:29:16 -307.454186 0.000000 BFGS: 9942 16:29:16 -307.454186 0.000000 BFGS: 9943 16:29:16 -307.454186 0.000001 BFGS: 9944 16:29:16 -307.454188 0.000001 BFGS: 9945 16:29:16 -307.454187 0.000001 BFGS: 9946 16:29:16 -307.454187 0.000000 BFGS: 9947 16:29:16 -307.454186 0.000001 BFGS: 9948 16:29:16 -307.454186 0.000000 BFGS: 9949 16:29:16 -307.454188 0.000000 BFGS: 9950 16:29:16 -307.454185 0.000000 BFGS: 9951 16:29:16 -307.454189 0.000001 BFGS: 9952 16:29:16 -307.454186 0.000001 BFGS: 9953 16:29:16 -307.454186 0.000001 BFGS: 9954 16:29:16 -307.454187 0.000000 BFGS: 9955 16:29:16 -307.454187 0.000000 BFGS: 9956 16:29:16 -307.454186 0.000001 BFGS: 9957 16:29:16 -307.454185 0.000000 BFGS: 9958 16:29:16 -307.454187 0.000001 BFGS: 9959 16:29:16 -307.454187 0.000001 BFGS: 9960 16:29:16 -307.454186 0.000001 BFGS: 9961 16:29:16 -307.454186 0.000000 BFGS: 9962 16:29:16 -307.454188 0.000000 BFGS: 9963 16:29:16 -307.454186 0.000000 BFGS: 9964 16:29:16 -307.454185 0.000001 BFGS: 9965 16:29:16 -307.454188 0.000001 BFGS: 9966 16:29:16 -307.454187 0.000001 BFGS: 9967 16:29:17 -307.454186 0.000000 BFGS: 9968 16:29:17 -307.454186 0.000001 BFGS: 9969 16:29:17 -307.454187 0.000000 BFGS: 9970 16:29:17 -307.454186 0.000000 BFGS: 9971 16:29:17 -307.454187 0.000000 BFGS: 9972 16:29:17 -307.454184 0.000001 BFGS: 9973 16:29:17 -307.454187 0.000001 BFGS: 9974 16:29:17 -307.454187 0.000000 BFGS: 9975 16:29:17 -307.454185 0.000001 BFGS: 9976 16:29:17 -307.454187 0.000000 BFGS: 9977 16:29:17 -307.454186 0.000000 BFGS: 9978 16:29:17 -307.454187 0.000000 BFGS: 9979 16:29:17 -307.454186 0.000001 BFGS: 9980 16:29:17 -307.454187 0.000001 BFGS: 9981 16:29:17 -307.454188 0.000001 BFGS: 9982 16:29:17 -307.454184 0.000000 BFGS: 9983 16:29:17 -307.454187 0.000001 BFGS: 9984 16:29:17 -307.454186 0.000000 BFGS: 9985 16:29:17 -307.454188 0.000000 BFGS: 9986 16:29:17 -307.454186 0.000000 BFGS: 9987 16:29:17 -307.454185 0.000001 BFGS: 9988 16:29:17 -307.454188 0.000001 BFGS: 9989 16:29:17 -307.454186 0.000001 BFGS: 9990 16:29:17 -307.454185 0.000001 BFGS: 9991 16:29:17 -307.454187 0.000001 BFGS: 9992 16:29:17 -307.454186 0.000000 BFGS: 9993 16:29:17 -307.454187 0.000001 BFGS: 9994 16:29:17 -307.454186 0.000000 BFGS: 9995 16:29:18 -307.454187 0.000000 BFGS: 9996 16:29:18 -307.454186 0.000000 BFGS: 9997 16:29:18 -307.454187 0.000001 BFGS: 9998 16:29:18 -307.454186 0.000000 BFGS: 9999 16:29:18 -307.454186 0.000001 BFGS: 10000 16:29:18 -307.454185 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.50891269374463e-07 eV/Angstrom Maximum stress component: 1.0061139036667257e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.88883711 0.01902173 0.3602598 ] [0.11116289 0.98097827 0.6397402 ] [0.41906281 0.11637802 0.22914141] [0.58093719 0.88362198 0.77085859] [0.13191352 0.15507256 0.92592328] [0.86808648 0.84492744 0.07407672] [0.66563028 0.28759155 0.79940876] [0.33436972 0.71240845 0.20059124] [0.47734889 0.32865187 0.48684865] [0.52265111 0.67134813 0.51315135] [0.94821788 0.39507771 0.37336047] [0.05178212 0.60492229 0.62663953] [0.70050707 0.44476663 0.06289792] [0.29949293 0.55523337 0.93710208] [0.77697722 0.13090876 0.09160537] [0.22302278 0.86909124 0.90839463] [0.7805734 0.12867195 0.59638164] [0.2194266 0.87132805 0.40361836] [0.29793143 0.39057547 0.26207675] [0.70206857 0.60942453 0.73792325] [0.31325257 0.39991256 0.7548852 ] [0.68674743 0.60008744 0.2451148 ]] cellpar = Cell([[5.6245438563702, -0.03903794504432426, -0.05249905252304057], [1.7010873186018904, 6.562808113629586, -0.08407255267111122], [2.2805054665558844, 2.7281719200344745, 5.867953530604996]]) forces = [[ 2.54573365e-08 -3.85483235e-08 -1.13545025e-08] [-2.54573365e-08 3.85483235e-08 1.13545025e-08] [ 6.17579764e-09 -5.80534613e-08 2.78348585e-10] [-6.17579764e-09 5.80534613e-08 -2.78348585e-10] [ 2.33765548e-09 9.05463349e-10 1.92568753e-09] [-2.33765548e-09 -9.05463349e-10 -1.92568753e-09] [-3.11510340e-08 -1.42861192e-09 2.86976531e-08] [ 3.11510340e-08 1.42861192e-09 -2.86976531e-08] [-8.38539236e-09 3.52983789e-08 3.88647727e-09] [ 8.38539236e-09 -3.52983789e-08 -3.88647727e-09] [ 2.90117487e-08 -7.50466631e-09 -8.61596844e-09] [-2.90117487e-08 7.50466631e-09 8.61596844e-09] [-1.69506576e-08 -6.46277073e-08 2.56745225e-08] [ 1.69506576e-08 6.46277073e-08 -2.56745225e-08] [-2.16440624e-08 -1.98183845e-07 4.41225588e-07] [ 2.16440624e-08 1.98183845e-07 -4.41225588e-07] [-5.94920324e-08 -6.50891269e-07 -1.86301051e-07] [ 5.94920324e-08 6.50891269e-07 1.86301051e-07] [-8.79871390e-08 -3.19861386e-07 2.45046662e-07] [ 8.79871390e-08 3.19861386e-07 -2.45046662e-07] [-1.48929574e-07 3.19331213e-07 -3.33390196e-08] [ 1.48929574e-07 -3.19331213e-07 3.33390196e-08]] stress = [-3.27493969e-10 -1.00611390e-08 -5.75168231e-09 -2.92947578e-09 -4.89497189e-09 8.74598246e-09] energy per atom = -13.975190225836075 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.09494782 0.84670575 0.98661931] [0.55806074 0.81859301 0.05634668] [0.87276614 0.53819515 0.10615909] [0.29595614 0.42879962 0.11819207] [0.52752196 0.19846009 0.21827623] [0.99576091 0.03612386 0.20964443] [0.57235345 0.73970636 0.27799887] [0.1920895 0.12191137 0.08542944] [0.21043973 0.64207915 0.04274556] [0.58934333 0.48141207 0.19559846] [0.66361764 0.96425516 0.19853512]] spacegroup = 2 cell = [[5.6586, 0, 0], [-1.8104636227839, 6.517409233014, 0], [0.69028516402992, -1.5525996840508, 11.733208937601]] ========================================= Step Time Energy fmax BFGS: 0 16:29:19 -287.578462 7.590336 BFGS: 1 16:29:20 -289.735985 5.370506 BFGS: 2 16:29:20 -291.352853 3.402961 BFGS: 3 16:29:20 -292.549914 2.140910 BFGS: 4 16:29:20 -293.269111 1.474807 BFGS: 5 16:29:20 -293.697532 1.290022 BFGS: 6 16:29:20 -293.960455 1.114170 BFGS: 7 16:29:20 -294.151859 1.124536 BFGS: 8 16:29:20 -294.326849 0.937675 BFGS: 9 16:29:20 -294.485840 0.614898 BFGS: 10 16:29:20 -294.565872 0.571573 BFGS: 11 16:29:20 -294.617876 0.491913 BFGS: 12 16:29:20 -294.675270 0.485503 BFGS: 13 16:29:20 -294.732146 0.430650 BFGS: 14 16:29:20 -294.783135 0.452629 BFGS: 15 16:29:20 -294.831811 0.444503 BFGS: 16 16:29:20 -294.877798 0.477038 BFGS: 17 16:29:20 -294.922112 0.488231 BFGS: 18 16:29:20 -294.964547 0.473670 BFGS: 19 16:29:20 -295.005889 0.441188 BFGS: 20 16:29:20 -295.046162 0.441391 BFGS: 21 16:29:20 -295.085934 0.452764 BFGS: 22 16:29:20 -295.125364 0.450838 BFGS: 23 16:29:20 -295.164740 0.437449 BFGS: 24 16:29:21 -295.204374 0.417443 BFGS: 25 16:29:21 -295.244313 0.394101 BFGS: 26 16:29:21 -295.284615 0.416858 BFGS: 27 16:29:21 -295.325344 0.431904 BFGS: 28 16:29:21 -295.366379 0.430866 BFGS: 29 16:29:21 -295.407420 0.406434 BFGS: 30 16:29:21 -295.447849 0.344849 BFGS: 31 16:29:21 -295.483885 0.343711 BFGS: 32 16:29:21 -295.504054 0.332053 BFGS: 33 16:29:21 -295.530152 0.269179 BFGS: 34 16:29:21 -295.547078 0.250750 BFGS: 35 16:29:21 -295.564712 0.226553 BFGS: 36 16:29:21 -295.584274 0.273385 BFGS: 37 16:29:21 -295.607962 0.330869 BFGS: 38 16:29:21 -295.630594 0.322483 BFGS: 39 16:29:21 -295.653023 0.261956 BFGS: 40 16:29:21 -295.672974 0.203673 BFGS: 41 16:29:21 -295.691304 0.201375 BFGS: 42 16:29:21 -295.703780 0.190876 BFGS: 43 16:29:21 -295.717432 0.186253 BFGS: 44 16:29:21 -295.735379 0.208020 BFGS: 45 16:29:21 -295.754439 0.249593 BFGS: 46 16:29:21 -295.773441 0.273258 BFGS: 47 16:29:21 -295.792355 0.276112 BFGS: 48 16:29:21 -295.811203 0.271362 BFGS: 49 16:29:21 -295.829449 0.262083 BFGS: 50 16:29:21 -295.847413 0.249142 BFGS: 51 16:29:21 -295.866121 0.230218 BFGS: 52 16:29:21 -295.882884 0.225868 BFGS: 53 16:29:21 -295.899865 0.226030 BFGS: 54 16:29:21 -295.916440 0.223072 BFGS: 55 16:29:21 -295.932950 0.218587 BFGS: 56 16:29:21 -295.949019 0.212749 BFGS: 57 16:29:21 -295.965136 0.206258 BFGS: 58 16:29:21 -295.981007 0.206818 BFGS: 59 16:29:21 -295.996759 0.214187 BFGS: 60 16:29:21 -296.012539 0.221142 BFGS: 61 16:29:21 -296.028190 0.227240 BFGS: 62 16:29:21 -296.043868 0.233066 BFGS: 63 16:29:21 -296.059468 0.238378 BFGS: 64 16:29:21 -296.075147 0.243575 BFGS: 65 16:29:21 -296.090927 0.247956 BFGS: 66 16:29:21 -296.106518 0.253451 BFGS: 67 16:29:21 -296.123069 0.258585 BFGS: 68 16:29:21 -296.139252 0.264932 BFGS: 69 16:29:21 -296.155470 0.271532 BFGS: 70 16:29:21 -296.172196 0.277556 BFGS: 71 16:29:21 -296.188781 0.283595 BFGS: 72 16:29:21 -296.205582 0.289616 BFGS: 73 16:29:21 -296.222494 0.295306 BFGS: 74 16:29:21 -296.239861 0.300746 BFGS: 75 16:29:21 -296.257639 0.306088 BFGS: 76 16:29:21 -296.276220 0.310481 BFGS: 77 16:29:21 -296.295205 0.314846 BFGS: 78 16:29:21 -296.314647 0.318873 BFGS: 79 16:29:21 -296.334617 0.322960 BFGS: 80 16:29:21 -296.355383 0.326237 BFGS: 81 16:29:21 -296.376798 0.329392 BFGS: 82 16:29:21 -296.398691 0.332620 BFGS: 83 16:29:21 -296.421291 0.335639 BFGS: 84 16:29:21 -296.444609 0.338111 BFGS: 85 16:29:21 -296.468754 0.340588 BFGS: 86 16:29:21 -296.493565 0.342910 BFGS: 87 16:29:21 -296.518832 0.345127 BFGS: 88 16:29:21 -296.544980 0.347212 BFGS: 89 16:29:21 -296.571357 0.349188 BFGS: 90 16:29:21 -296.598307 0.351070 BFGS: 91 16:29:22 -296.625616 0.352872 BFGS: 92 16:29:22 -296.653438 0.354618 BFGS: 93 16:29:22 -296.681935 0.356321 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9973 16:38:47 -305.379533 0.000000 BFGS: 9974 16:38:48 -305.379535 0.000000 BFGS: 9975 16:38:48 -305.379533 0.000000 BFGS: 9976 16:38:48 -305.379535 0.000000 BFGS: 9977 16:38:48 -305.379534 0.000000 BFGS: 9978 16:38:48 -305.379517 0.006334 BFGS: 9979 16:38:48 -305.379535 0.000001 BFGS: 9980 16:38:48 -305.379535 0.000000 BFGS: 9981 16:38:48 -305.379533 0.000000 BFGS: 9982 16:38:48 -305.379518 0.006334 BFGS: 9983 16:38:48 -305.379534 0.000001 BFGS: 9984 16:38:48 -305.379533 0.000000 BFGS: 9985 16:38:48 -305.379534 0.000000 BFGS: 9986 16:38:48 -305.379534 0.000001 BFGS: 9987 16:38:48 -305.379535 0.000000 BFGS: 9988 16:38:49 -305.379534 0.000000 BFGS: 9989 16:38:49 -305.379533 0.000000 BFGS: 9990 16:38:49 -305.379519 0.006334 BFGS: 9991 16:38:49 -305.379534 0.000001 BFGS: 9992 16:38:49 -305.379533 0.000000 BFGS: 9993 16:38:49 -305.379534 0.000000 BFGS: 9994 16:38:49 -305.379534 0.000000 BFGS: 9995 16:38:49 -305.379534 0.000000 BFGS: 9996 16:38:49 -305.379533 0.000000 BFGS: 9997 16:38:49 -305.379534 0.000000 BFGS: 9998 16:38:49 -305.379533 0.000000 BFGS: 9999 16:38:49 -305.379535 0.000000 BFGS: 10000 16:38:49 -305.379518 0.006334 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.128560766574405e-05 eV/Angstrom Maximum stress component: 0.0003518340945695977 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.89453105 0.77027476 0.08736162] [0.10546895 0.22972524 0.91263838] [0.36809459 0.90837093 0.15276598] [0.63190541 0.09162907 0.84723402] [0.01776732 0.44152407 0.25360389] [0.98223268 0.55847593 0.74639611] [0.5183309 0.35757634 0.11092967] [0.4816691 0.64242366 0.88907033] [0.37622412 0.15373734 0.41458098] [0.62377588 0.84626266 0.58541902] [0.86617939 0.10349273 0.29347676] [0.13382061 0.89650727 0.70652324] [0.45216551 0.62196876 0.3665808 ] [0.54783449 0.37803124 0.6334192 ] [0.21413579 0.17693321 0.1671697 ] [0.78586421 0.82306679 0.8328303 ] [0.24588281 0.64375261 0.13814092] [0.75411719 0.35624739 0.86185908] [0.66236184 0.35602166 0.35227528] [0.33763816 0.64397834 0.64772472] [0.65289939 0.88462431 0.30938128] [0.34710061 0.11537569 0.69061872]] cellpar = Cell([[4.8791269722209, 0.8362958750450382, 0.10254359898744676], [-0.6010646892178054, 6.750318233452575, 0.103361843136881], [0.980542047680958, 0.19735670156280805, 6.897086263828548]]) forces = [[-1.89275057e-05 2.24702571e-06 -3.50359124e-06] [ 1.89275057e-05 -2.24702571e-06 3.50359124e-06] [ 1.97199310e-05 -1.05454349e-05 1.41318488e-06] [-1.97199310e-05 1.05454349e-05 -1.41318488e-06] [ 9.33846458e-06 4.01946190e-06 3.76518179e-06] [-9.33846458e-06 -4.01946190e-06 -3.76518179e-06] [ 3.26457289e-06 1.58353515e-06 2.75984246e-06] [-3.26457289e-06 -1.58353515e-06 -2.75984246e-06] [ 1.77306438e-05 1.80643686e-06 -1.33652845e-05] [-1.77306438e-05 -1.80643686e-06 1.33652845e-05] [-2.31247711e-05 -4.64665367e-06 1.03332337e-05] [ 2.31247711e-05 4.64665367e-06 -1.03332337e-05] [-6.66488036e-06 3.46295097e-06 -6.49907373e-06] [ 6.66488036e-06 -3.46295097e-06 6.49907373e-06] [-7.47411509e-05 -1.08032154e-05 -4.46322634e-06] [ 7.47411509e-05 1.08032154e-05 4.46322634e-06] [-8.12856077e-05 -9.93630438e-06 5.13112330e-06] [ 8.12856077e-05 9.93630438e-06 -5.13112330e-06] [ 5.10428567e-05 8.06001026e-06 -9.35977065e-06] [-5.10428567e-05 -8.06001026e-06 9.35977065e-06] [ 4.22782649e-05 -6.17167561e-06 -1.36619934e-05] [-4.22782649e-05 6.17167561e-06 1.36619934e-05]] stress = [-3.50603943e-04 -3.51834095e-04 -3.51736608e-04 1.46486999e-07 -4.72774846e-07 4.04319658e-07] energy per atom = -13.880887186162033 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2