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_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_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 17:53:22 -76.948581 12.295712 BFGS: 1 17:53:23 -82.009354 12.825786 BFGS: 2 17:53:23 -86.413747 9.963158 BFGS: 3 17:53:23 -89.131571 6.395193 BFGS: 4 17:53:23 -90.161536 2.601643 BFGS: 5 17:53:23 -91.192371 2.491303 BFGS: 6 17:53:23 -92.064901 2.352889 BFGS: 7 17:53:23 -92.801906 2.261359 BFGS: 8 17:53:23 -93.419939 2.147456 BFGS: 9 17:53:23 -93.964065 1.984235 BFGS: 10 17:53:24 -94.452298 1.874405 BFGS: 11 17:53:24 -94.882955 1.774692 BFGS: 12 17:53:24 -95.271686 1.671285 BFGS: 13 17:53:24 -95.630729 1.582704 BFGS: 14 17:53:24 -95.968054 1.526509 BFGS: 15 17:53:24 -96.280189 1.475952 BFGS: 16 17:53:25 -96.571826 1.412978 BFGS: 17 17:53:25 -96.847928 1.333690 BFGS: 18 17:53:25 -97.110434 1.240840 BFGS: 19 17:53:25 -97.356289 1.154284 BFGS: 20 17:53:25 -97.584214 1.196045 BFGS: 21 17:53:25 -97.798222 1.307053 BFGS: 22 17:53:25 -98.000729 1.418817 BFGS: 23 17:53:25 -98.187918 1.498989 BFGS: 24 17:53:25 -98.366757 1.584381 BFGS: 25 17:53:25 -98.547635 1.665855 BFGS: 26 17:53:26 -98.735130 1.823905 BFGS: 27 17:53:26 -98.933137 2.043207 BFGS: 28 17:53:26 -99.198262 2.338805 BFGS: 29 17:53:26 -99.524845 2.409663 BFGS: 30 17:53:26 -99.846209 2.152232 BFGS: 31 17:53:27 -100.134728 1.677106 BFGS: 32 17:53:27 -100.412128 1.581521 BFGS: 33 17:53:27 -100.700818 1.518004 BFGS: 34 17:53:27 -100.986497 1.457899 BFGS: 35 17:53:27 -101.266856 1.396123 BFGS: 36 17:53:27 -101.537536 1.334965 BFGS: 37 17:53:27 -101.792681 1.225759 BFGS: 38 17:53:27 -102.025947 1.168194 BFGS: 39 17:53:27 -102.232516 1.131150 BFGS: 40 17:53:27 -102.416060 1.126940 BFGS: 41 17:53:28 -102.582955 1.122376 BFGS: 42 17:53:28 -102.740160 1.049553 BFGS: 43 17:53:28 -102.889286 0.920426 BFGS: 44 17:53:28 -103.036209 0.884488 BFGS: 45 17:53:28 -103.184635 1.026624 BFGS: 46 17:53:28 -103.334789 1.071692 BFGS: 47 17:53:28 -103.467504 1.051780 BFGS: 48 17:53:28 -103.591507 1.004924 BFGS: 49 17:53:28 -103.756697 1.347589 BFGS: 50 17:53:28 -103.977454 1.362917 BFGS: 51 17:53:28 -104.172894 1.358210 BFGS: 52 17:53:28 -104.364930 1.317997 BFGS: 53 17:53:28 -104.556777 1.203939 BFGS: 54 17:53:29 -104.758356 1.084550 BFGS: 55 17:53:29 -104.953766 0.924441 BFGS: 56 17:53:29 -105.105274 0.864985 BFGS: 57 17:53:29 -105.241442 0.856831 BFGS: 58 17:53:29 -105.354069 0.848368 BFGS: 59 17:53:29 -105.476134 0.732014 BFGS: 60 17:53:29 -105.638614 0.767080 BFGS: 61 17:53:29 -105.780255 0.766444 BFGS: 62 17:53:29 -105.905963 1.018327 BFGS: 63 17:53:30 -106.012478 1.034083 BFGS: 64 17:53:30 -106.106941 0.813837 BFGS: 65 17:53:30 -106.183137 0.566577 BFGS: 66 17:53:30 -106.228148 0.676829 BFGS: 67 17:53:30 -106.314164 0.653251 BFGS: 68 17:53:30 -106.371458 0.700848 BFGS: 69 17:53:30 -106.460497 0.757596 BFGS: 70 17:53:30 -106.535456 0.804267 BFGS: 71 17:53:30 -106.600184 0.840710 BFGS: 72 17:53:30 -106.657137 0.867357 BFGS: 73 17:53:30 -106.711723 0.885692 BFGS: 74 17:53:31 -106.765542 0.896022 BFGS: 75 17:53:31 -106.819421 0.898657 BFGS: 76 17:53:31 -106.873643 0.893955 BFGS: 77 17:53:31 -106.928513 0.882285 BFGS: 78 17:53:31 -106.984131 0.865034 BFGS: 79 17:53:31 -107.041729 0.861613 BFGS: 80 17:53:31 -107.098997 0.863227 BFGS: 81 17:53:31 -107.157354 0.858736 BFGS: 82 17:53:31 -107.218962 0.851624 BFGS: 83 17:53:31 -107.283281 0.851912 BFGS: 84 17:53:31 -107.346945 0.986980 BFGS: 85 17:53:31 -107.410847 1.087524 BFGS: 86 17:53:31 -107.473202 1.176012 BFGS: 87 17:53:31 -107.536661 1.249886 BFGS: 88 17:53:31 -107.601931 1.313696 BFGS: 89 17:53:31 -107.669097 1.368528 BFGS: 90 17:53:32 -107.736988 1.416254 BFGS: 91 17:53:32 -107.805480 1.456161 BFGS: 92 17:53:32 -107.875481 1.488338 BFGS: 93 17:53:32 -107.941008 1.515501 BFGS: 94 17:53:32 -108.010349 1.548395 BFGS: 95 17:53:32 -108.086913 1.578899 BFGS: 96 17:53:32 -108.169126 1.599038 BFGS: 97 17:53:32 -108.257381 1.597722 BFGS: 98 17:53:32 -108.352684 1.582934 BFGS: 99 17:53:32 -108.454964 1.552699 BFGS: 100 17:53:32 -108.564248 1.523970 BFGS: 101 17:53:32 -108.679855 1.488256 BFGS: 102 17:53:32 -108.800750 1.424425 BFGS: 103 17:53:33 -108.927106 1.347095 BFGS: 104 17:53:33 -109.058995 1.262269 BFGS: 105 17:53:33 -109.195010 1.167554 BFGS: 106 17:53:33 -109.332927 1.061713 BFGS: 107 17:53:33 -109.470756 0.946336 BFGS: 108 17:53:33 -109.606072 0.826232 BFGS: 109 17:53:33 -109.730745 0.714673 BFGS: 110 17:53:33 -109.843204 0.727757 BFGS: 111 17:53:34 -109.948721 0.737832 BFGS: 112 17:53:34 -110.047755 0.748180 BFGS: 113 17:53:34 -110.140546 0.752721 BFGS: 114 17:53:34 -110.228457 0.766609 BFGS: 115 17:53:34 -110.314857 0.781152 BFGS: 116 17:53:34 -110.400430 0.795098 BFGS: 117 17:53:34 -110.485272 0.807162 BFGS: 118 17:53:34 -110.569576 0.815846 BFGS: 119 17:53:34 -110.653325 0.819867 BFGS: 120 17:53:34 -110.737205 0.823532 BFGS: 121 17:53:35 -110.827388 0.857869 BFGS: 122 17:53:35 -110.901642 0.875093 BFGS: 123 17:53:35 -110.985309 0.885837 BFGS: 124 17:53:35 -111.064470 0.883497 BFGS: 125 17:53:35 -111.138287 0.869604 BFGS: 126 17:53:35 -111.209510 0.863994 BFGS: 127 17:53:35 -111.275857 0.902636 BFGS: 128 17:53:35 -111.341209 0.939666 BFGS: 129 17:53:35 -111.410630 0.972285 BFGS: 130 17:53:36 -111.480733 1.002326 BFGS: 131 17:53:36 -111.550102 1.032222 BFGS: 132 17:53:36 -111.641387 1.060291 BFGS: 133 17:53:36 -111.738062 1.088919 BFGS: 134 17:53:36 -111.841806 1.118120 BFGS: 135 17:53:36 -111.954196 1.147429 BFGS: 136 17:53:36 -112.077740 1.176760 BFGS: 137 17:53:37 -112.212008 1.204970 BFGS: 138 17:53:37 -112.354906 1.230084 BFGS: 139 17:53:37 -112.502695 1.250215 BFGS: 140 17:53:37 -112.657828 1.261882 BFGS: 141 17:53:37 -112.818512 1.264881 BFGS: 142 17:53:37 -112.979523 1.260764 BFGS: 143 17:53:37 -113.140057 1.283929 BFGS: 144 17:53:37 -113.296581 1.362836 BFGS: 145 17:53:37 -113.443866 1.452210 BFGS: 146 17:53:38 -113.608180 1.526294 BFGS: 147 17:53:38 -113.787304 1.577324 BFGS: 148 17:53:38 -113.957036 1.630391 BFGS: 149 17:53:38 -114.129042 1.667098 BFGS: 150 17:53:38 -114.294381 1.696737 BFGS: 151 17:53:38 -114.453850 1.718581 BFGS: 152 17:53:38 -114.606594 1.727270 BFGS: 153 17:53:39 -114.755227 1.734865 BFGS: 154 17:53:39 -114.903138 1.742884 BFGS: 155 17:53:39 -115.051733 1.745699 BFGS: 156 17:53:39 -115.201237 1.744322 BFGS: 157 17:53:39 -115.351544 1.745047 BFGS: 158 17:53:39 -115.503382 1.744825 BFGS: 159 17:53:39 -115.655683 1.805383 BFGS: 160 17:53:40 -115.808197 1.881616 BFGS: 161 17:53:40 -115.965023 1.949882 BFGS: 162 17:53:40 -116.124737 2.011975 BFGS: 163 17:53:40 -116.286873 2.066134 BFGS: 164 17:53:40 -116.451169 2.112482 BFGS: 165 17:53:40 -116.616184 2.134753 BFGS: 166 17:53:40 -116.778304 2.133228 BFGS: 167 17:53:41 -116.932281 2.130978 BFGS: 168 17:53:41 -117.074936 2.130861 BFGS: 169 17:53:41 -117.209994 2.132817 BFGS: 170 17:53:41 -117.401228 2.141256 BFGS: 171 17:53:42 -117.600532 2.132896 BFGS: 172 17:53:42 -117.820157 2.116428 BFGS: 173 17:53:42 -118.063134 2.117342 BFGS: 174 17:53:42 -118.347358 2.138517 BFGS: 175 17:53:42 -118.679318 2.164385 BFGS: 176 17:53:42 -119.057323 2.192157 BFGS: 177 17:53:43 -119.482770 2.222846 BFGS: 178 17:53:43 -119.947794 2.264134 BFGS: 179 17:53:43 -120.447239 2.307008 BFGS: 180 17:53:43 -120.972401 2.354529 BFGS: 181 17:53:43 -121.509145 2.398442 BFGS: 182 17:53:43 -122.067532 2.455967 BFGS: 183 17:53:43 -122.654104 2.516100 BFGS: 184 17:53:43 -123.216812 2.565992 BFGS: 185 17:53:44 -123.761749 2.648523 BFGS: 186 17:53:44 -124.314766 2.741907 BFGS: 187 17:53:44 -124.881698 2.802744 BFGS: 188 17:53:45 -125.447025 2.853191 BFGS: 189 17:53:45 -125.989976 2.907956 BFGS: 190 17:53:45 -126.546764 2.925765 BFGS: 191 17:53:45 -127.092321 2.941763 BFGS: 192 17:53:45 -127.655765 2.941510 BFGS: 193 17:53:46 -128.273837 2.930595 BFGS: 194 17:53:46 -128.940347 2.884200 BFGS: 195 17:53:46 -129.642352 2.849055 BFGS: 196 17:53:46 -130.383330 2.821116 BFGS: 197 17:53:46 -131.164627 2.774722 BFGS: 198 17:53:46 -131.954056 2.690234 BFGS: 199 17:53:46 -132.689230 2.590305 BFGS: 200 17:53:46 -133.333170 2.712618 BFGS: 201 17:53:46 -133.991974 2.796411 BFGS: 202 17:53:46 -134.609750 2.895308 BFGS: 203 17:53:46 -135.291534 2.945363 BFGS: 204 17:53:47 -135.874738 2.970820 BFGS: 205 17:53:47 -136.522933 2.912208 BFGS: 206 17:53:47 -137.092610 2.833949 BFGS: 207 17:53:47 -137.707919 2.781568 BFGS: 208 17:53:47 -138.236881 2.782052 BFGS: 209 17:53:47 -138.748144 2.743984 BFGS: 210 17:53:47 -139.201016 2.697938 BFGS: 211 17:53:47 -139.637586 2.638281 BFGS: 212 17:53:47 -140.052153 2.561586 BFGS: 213 17:53:47 -140.443856 2.481955 BFGS: 214 17:53:47 -140.830257 2.432963 BFGS: 215 17:53:47 -141.207745 2.405789 BFGS: 216 17:53:47 -141.609299 2.367406 BFGS: 217 17:53:48 -141.978924 2.336785 BFGS: 218 17:53:48 -142.411298 2.203318 BFGS: 219 17:53:48 -142.784956 2.201595 BFGS: 220 17:53:48 -143.153596 2.279099 BFGS: 221 17:53:49 -143.566314 3.680219 BFGS: 222 17:53:49 -143.980572 5.817777 BFGS: 223 17:53:49 -144.284587 4.947889 BFGS: 224 17:53:49 -144.572565 3.044504 BFGS: 225 17:53:49 -144.835885 4.764551 BFGS: 226 17:53:49 -145.098969 4.873945 BFGS: 227 17:53:49 -145.347444 4.645350 BFGS: 228 17:53:49 -145.582701 2.420117 BFGS: 229 17:53:49 -145.787760 2.065614 BFGS: 230 17:53:50 -145.980145 2.438407 BFGS: 231 17:53:50 -146.165684 7.267483 BFGS: 232 17:53:50 -146.337116 18.325853 BFGS: 233 17:53:50 -146.471498 84.991432 BFGS: 234 17:53:50 -146.159302 89.668421 BFGS: 235 17:53:50 -146.442863 78.038572 BFGS: 236 17:53:50 -146.822822 4.879410 BFGS: 237 17:53:50 -147.069087 16.071664 BFGS: 238 17:53:50 -147.430146 16.308064 BFGS: 239 17:53:50 -147.789413 12.032686 BFGS: 240 17:53:51 -148.097302 8.128242 BFGS: 241 17:53:51 -148.336715 5.806644 BFGS: 242 17:53:51 -148.561489 4.415663 BFGS: 243 17:53:51 -148.787627 3.725892 BFGS: 244 17:53:51 -149.015179 2.595564 BFGS: 245 17:53:51 -149.236489 2.358393 BFGS: 246 17:53:52 -149.460865 3.529282 BFGS: 247 17:53:52 -149.701421 4.462107 BFGS: 248 17:53:52 -149.908906 5.501176 BFGS: 249 17:53:52 -150.185649 6.290990 BFGS: 250 17:53:52 -150.584678 7.182264 BFGS: 251 17:53:52 -150.862779 7.633111 BFGS: 252 17:53:52 -151.194799 8.891329 BFGS: 253 17:53:53 -151.722841 7.997204 BFGS: 254 17:53:53 -152.011441 7.625703 BFGS: 255 17:53:53 -152.359029 8.138133 BFGS: 256 17:53:53 -152.687682 8.513526 BFGS: 257 17:53:53 -152.993265 9.009048 BFGS: 258 17:53:53 -153.280702 9.587804 BFGS: 259 17:53:53 -153.552425 10.206662 BFGS: 260 17:53:53 -153.819883 11.031658 BFGS: 261 17:53:53 -154.104281 12.180894 BFGS: 262 17:53:53 -154.414140 13.543551 BFGS: 263 17:53:53 -154.765835 15.095668 BFGS: 264 17:53:54 -155.187739 16.767888 BFGS: 265 17:53:54 -155.688521 18.538846 BFGS: 266 17:53:54 -156.273506 20.392022 BFGS: 267 17:53:54 -156.940721 22.207409 BFGS: 268 17:53:54 -157.679964 23.814366 BFGS: 269 17:53:54 -158.469388 25.092984 BFGS: 270 17:53:54 -159.265718 25.931003 BFGS: 271 17:53:55 -160.086398 26.369458 BFGS: 272 17:53:55 -160.947282 26.411637 BFGS: 273 17:53:55 -161.862996 26.222086 BFGS: 274 17:53:55 -162.716660 25.475367 BFGS: 275 17:53:55 -163.786718 24.483118 BFGS: 276 17:53:55 -164.836914 22.863573 BFGS: 277 17:53:56 -166.026815 21.967835 BFGS: 278 17:53:56 -167.241231 21.206157 BFGS: 279 17:53:56 -168.736521 17.965609 BFGS: 280 17:53:56 -169.976365 15.865712 BFGS: 281 17:53:56 -171.124766 13.407896 BFGS: 282 17:53:56 -172.236522 10.908553 BFGS: 283 17:53:56 -173.227270 9.060039 BFGS: 284 17:53:56 -174.136952 7.807210 BFGS: 285 17:53:56 -175.104406 6.742928 BFGS: 286 17:53:56 -176.077475 6.206791 BFGS: 287 17:53:56 -177.111564 6.686332 BFGS: 288 17:53:56 -178.179955 7.148398 BFGS: 289 17:53:56 -179.222425 7.611144 BFGS: 290 17:53:57 -180.239626 8.086093 BFGS: 291 17:53:57 -181.273004 8.577739 BFGS: 292 17:53:57 -182.387235 9.099562 BFGS: 293 17:53:57 -183.737740 9.662502 BFGS: 294 17:53:57 -184.980029 10.174615 BFGS: 295 17:53:57 -186.108547 10.642475 BFGS: 296 17:53:57 -187.170843 10.613861 BFGS: 297 17:53:57 -188.323173 9.553001 BFGS: 298 17:53:57 -189.644760 9.755888 BFGS: 299 17:53:57 -190.756295 11.903404 BFGS: 300 17:53:57 -191.780435 14.810827 BFGS: 301 17:53:58 -192.775002 17.420170 BFGS: 302 17:53:58 -193.709656 19.619520 BFGS: 303 17:53:58 -194.606283 21.796397 BFGS: 304 17:53:58 -195.401918 25.073610 BFGS: 305 17:53:58 -196.180568 33.146136 BFGS: 306 17:53:58 -196.894072 37.174320 BFGS: 307 17:53:59 -197.642066 39.703506 BFGS: 308 17:53:59 -198.436503 39.441510 BFGS: 309 17:53:59 -199.222862 34.800529 BFGS: 310 17:53:59 -199.941747 33.763428 BFGS: 311 17:53:59 -200.649793 29.893816 BFGS: 312 17:53:59 -201.388499 24.110152 BFGS: 313 17:53:59 -202.110695 20.538497 BFGS: 314 17:54:00 -202.869724 23.295961 BFGS: 315 17:54:00 -203.650656 24.770926 BFGS: 316 17:54:00 -204.456076 25.846352 BFGS: 317 17:54:00 -205.275015 26.635997 BFGS: 318 17:54:00 -206.102261 26.621651 BFGS: 319 17:54:00 -206.937260 25.923768 BFGS: 320 17:54:00 -207.800925 25.057739 BFGS: 321 17:54:00 -208.708204 24.375725 BFGS: 322 17:54:00 -209.685263 23.780094 BFGS: 323 17:54:00 -210.716749 23.304565 BFGS: 324 17:54:01 -211.784697 23.122168 BFGS: 325 17:54:01 -212.842387 23.407557 BFGS: 326 17:54:01 -213.890243 24.154447 BFGS: 327 17:54:01 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1986 18:00:14 -620.301823 38210619.999734 BFGS: 1987 18:00:14 -620.489637 6356772.790086 BFGS: 1988 18:00:15 -620.517469 7022348.198431 BFGS: 1989 18:00:15 -620.521391 837925.920758 BFGS: 1990 18:00:16 -620.554035 4308236.799836 BFGS: 1991 18:00:16 -620.557300 3337787.210398 BFGS: 1992 18:00:16 -620.565210 4319048.128101 BFGS: 1993 18:00:16 -620.569654 4066468.819000 BFGS: 1994 18:00:17 -620.565693 1265959.326138 BFGS: 1995 18:00:17 -620.531697 5417870.857553 BFGS: 1996 18:00:17 -620.522211 11273414.247256 BFGS: 1997 18:00:17 -620.425113 18985800.941217 BFGS: 1998 18:00:17 -620.523040 3020415.461488 BFGS: 1999 18:00:17 -620.543519 9423668.716323 BFGS: 2000 18:00:18 -620.461317 19337408.067356 BFGS: 2001 18:00:18 -620.266693 39222279.829432 BFGS: 2002 18:00:18 -620.477850 6886219.426102 BFGS: 2003 18:00:18 -620.533784 1600431.280229 BFGS: 2004 18:00:18 -620.537063 743932.620505 BFGS: 2005 18:00:19 -620.474527 9816476.360728 BFGS: 2006 18:00:19 -620.529586 7586360.891869 BFGS: 2007 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8149358.402546 BFGS: 2071 18:00:36 -620.392160 3443062.460303 BFGS: 2072 18:00:36 -620.491520 2616833.504438 BFGS: 2073 18:00:36 -620.524662 5114198.140655 BFGS: 2074 18:00:36 -620.526809 4449946.794369 BFGS: 2075 18:00:36 -620.303165 14393412.817963 BFGS: 2076 18:00:36 -620.471052 5641139.442203 BFGS: 2077 18:00:36 -620.480980 8671667.937137 BFGS: 2078 18:00:37 -620.535325 3414354.000616 BFGS: 2079 18:00:37 -620.520158 8238204.943892 BFGS: 2080 18:00:37 -620.548555 5382079.428049 BFGS: 2081 18:00:37 -620.556230 5217558.356860 BFGS: 2082 18:00:37 -620.563900 3675728.608578 BFGS: 2083 18:00:38 -620.551224 10180794.874072 BFGS: 2084 18:00:38 -620.382913 29240093.011424 BFGS: 2085 18:00:38 -620.410596 31194855.407624 BFGS: 2086 18:00:38 -620.516805 5597035.930201 BFGS: 2087 18:00:39 -620.454853 9739360.081200 BFGS: 2088 18:00:39 -620.492817 10204521.233389 BFGS: 2089 18:00:39 -620.441475 5978089.041002 BFGS: 2090 18:00:39 -620.383019 6716435.096641 BFGS: 2091 18:00:39 -620.378033 18418761.914370 BFGS: 2092 18:00:40 -620.522774 2092210.589629 BFGS: 2093 18:00:40 -620.441864 793502.192695 BFGS: 2094 18:00:40 -620.459317 357490.338026 BFGS: 2095 18:00:40 -620.546893 4311083.652698 BFGS: 2096 18:00:40 -620.459896 3716134.911626 BFGS: 2097 18:00:41 -620.495162 5798176.950333 BFGS: 2098 18:00:41 -620.550779 422359.133574 BFGS: 2099 18:00:41 -620.562687 1747836.070335 BFGS: 2100 18:00:41 -620.404303 4680633.717129 BFGS: 2101 18:00:41 -620.511838 5191048.013740 BFGS: 2102 18:00:41 -620.536290 4841060.211318 BFGS: 2103 18:00:42 -620.464004 34984076.320025 BFGS: 2104 18:00:42 -620.378503 17898833.410229 BFGS: 2105 18:00:42 -620.451732 13260241.236336 BFGS: 2106 18:00:42 -620.462006 11913707.965191 BFGS: 2107 18:00:42 -620.470312 6930215.322796 BFGS: 2108 18:00:42 -620.532941 2950115.623749 BFGS: 2109 18:00:42 -620.542896 2709915.011924 BFGS: 2110 18:00:43 -620.539374 7086329.014190 BFGS: 2111 18:00:43 -620.560541 2920260.322819 BFGS: 2112 18:00:43 -620.567413 890403.612573 BFGS: 2113 18:00:43 -620.434534 4900214.700480 BFGS: 2114 18:00:43 -620.486854 1582265.836652 BFGS: 2115 18:00:44 -620.552524 5486967.268528 BFGS: 2116 18:00:44 -620.558998 3424601.087121 BFGS: 2117 18:00:44 -620.454995 11776941.717852 BFGS: 2118 18:00:45 -620.451509 5902357.924762 BFGS: 2119 18:00:45 -620.510019 9252078.138242 BFGS: 2120 18:00:45 -620.500863 5418150.646590 BFGS: 2121 18:00:45 -620.556580 6401095.018282 BFGS: 2122 18:00:45 -620.567587 887895.816110 BFGS: 2123 18:00:46 -620.567598 828483.426269 BFGS: 2124 18:00:46 -620.551674 1791678.613180 BFGS: 2125 18:00:46 -620.474205 1383707.054732 BFGS: 2126 18:00:46 -620.423151 4000627.899387 BFGS: 2127 18:00:46 -620.500890 13409551.820518 BFGS: 2128 18:00:47 -620.495978 9688286.654694 BFGS: 2129 18:00:47 -620.542121 744355.074963 BFGS: 2130 18:00:47 -620.512517 3808521.379047 BFGS: 2131 18:00:47 -620.523992 4102668.088306 BFGS: 2132 18:00:48 -620.533332 4412414.900561 BFGS: 2133 18:00:48 -620.539222 2991029.202873 BFGS: 2134 18:00:48 -620.549903 1962618.434287 BFGS: 2135 18:00:48 -620.537191 3097232.900122 BFGS: 2136 18:00:48 -620.523681 2098195.677863 BFGS: 2137 18:00:49 -620.543720 2674979.304234 BFGS: 2138 18:00:49 -620.540265 907331.032233 BFGS: 2139 18:00:49 -620.548642 2803635.898046 BFGS: 2140 18:00:50 -620.351053 3451445.372606 BFGS: 2141 18:00:50 -620.483402 2775353.333232 BFGS: 2142 18:00:50 -620.427841 37274815.282934 BFGS: 2143 18:00:50 -620.421375 28897171.972735 BFGS: 2144 18:00:51 -620.468507 47096878.505663 BFGS: 2145 18:00:51 -620.468028 42644792.592294 BFGS: 2146 18:00:51 -620.542609 8565878.617789 BFGS: 2147 18:00:52 -620.456764 3398625.649028 BFGS: 2148 18:00:52 -620.546439 750841.969349 BFGS: 2149 18:00:52 -620.546344 4955663.716419 BFGS: 2150 18:00:53 -620.556643 5979436.345205 BFGS: 2151 18:00:53 -620.550736 12959588.168436 BFGS: 2152 18:00:53 -620.538678 6436576.191093 BFGS: 2153 18:00:53 -620.392153 25172196.377595 BFGS: 2154 18:00:54 -620.421901 34757290.303679 BFGS: 2155 18:00:54 -620.449943 20411060.395209 BFGS: 2156 18:00:54 -620.456607 21961480.115759 BFGS: 2157 18:00:54 -620.483872 20379981.899681 BFGS: 2158 18:00:54 -620.491023 7313316.137714 BFGS: 2159 18:00:55 -620.427296 12546369.294818 BFGS: 2160 18:00:55 -620.510435 6899728.150052 BFGS: 2161 18:00:55 -620.522681 263508.547472 BFGS: 2162 18:00:55 -620.538187 2353265.347247 BFGS: 2163 18:00:55 -620.553975 1095500.829669 BFGS: 2164 18:00:55 -620.179891 56871047.616357 BFGS: 2165 18:00:55 -620.415305 22601386.238558 BFGS: 2166 18:00:56 -620.442683 35681949.399049 BFGS: 2167 18:00:56 -620.528937 45321857.728671 BFGS: 2168 18:00:56 -620.522487 8991260.480986 BFGS: 2169 18:00:56 -620.534251 4470552.603558 BFGS: 2170 18:00:57 -620.535498 7392220.205095 BFGS: 2171 18:00:57 -620.531748 1346503.453159 BFGS: 2172 18:00:57 -620.518564 2834824.469527 BFGS: 2173 18:00:58 -620.521788 3347061.926204 BFGS: 2174 18:00:58 -620.490667 7894458.083743 BFGS: 2175 18:00:58 -620.506273 2336021.554049 BFGS: 2176 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18:01:04 -620.402793 7190247.258641 BFGS: 2198 18:01:04 -620.494118 3358975.970399 BFGS: 2199 18:01:05 -620.515338 4370039.446516 BFGS: 2200 18:01:05 -620.461304 3740772.285665 BFGS: 2201 18:01:05 -620.435362 6688482.368407 BFGS: 2202 18:01:05 -620.470118 8698818.469877 BFGS: 2203 18:01:05 -620.510152 6191727.318748 BFGS: 2204 18:01:05 -620.513992 5986405.048587 BFGS: 2205 18:01:05 -620.405084 3581593.909223 BFGS: 2206 18:01:06 -620.242607 18530871.314037 BFGS: 2207 18:01:06 -620.482419 3119412.946395 BFGS: 2208 18:01:07 -620.508814 2622960.378766 BFGS: 2209 18:01:07 -620.384772 2349640.210913 BFGS: 2210 18:01:07 -620.498318 5918330.182926 BFGS: 2211 18:01:07 -620.420020 2963550.688942 BFGS: 2212 18:01:07 -620.447516 3120127.190778 BFGS: 2213 18:01:07 -620.501159 2322738.878225 BFGS: 2214 18:01:07 -620.349519 3437400.984419 BFGS: 2215 18:01:08 -620.365172 3028215.887261 BFGS: 2216 18:01:08 -620.421076 3367094.053954 BFGS: 2217 18:01:08 -620.458867 1763518.694451 BFGS: 2218 18:01:08 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18:11:16 -620.290177 29833056.972051 BFGS: 4794 18:11:16 -620.290290 42353145.433155 BFGS: 4795 18:11:16 -620.288610 15964609.383530 BFGS: 4796 18:11:17 -620.291726 905951.650357 BFGS: 4797 18:11:17 -620.309963 5744268.142961 BFGS: 4798 18:11:17 -620.321350 8674733.029602 BFGS: 4799 18:11:18 -620.317815 16727561.918089 BFGS: 4800 18:11:18 -620.289231 19038513.453871 BFGS: 4801 18:11:18 -620.307631 16129166.373559 BFGS: 4802 18:11:18 -620.115713 63777828.910947 BFGS: 4803 18:11:18 -620.267169 46846485.607018 BFGS: 4804 18:11:19 -620.275368 39113937.051855 BFGS: 4805 18:11:19 -620.286436 22894745.481600 BFGS: 4806 18:11:19 -620.300094 16178922.312294 BFGS: 4807 18:11:20 -620.301245 8680748.730373 BFGS: 4808 18:11:20 -620.154202 5633305.782751 BFGS: 4809 18:11:20 -620.306994 11605218.238146 BFGS: 4810 18:11:21 -620.159072 14611390.960224 BFGS: 4811 18:11:21 -620.155552 42124696.342149 BFGS: 4812 18:11:21 -620.272163 32277578.430097 BFGS: 4813 18:11:21 -620.287045 36619648.975909 BFGS: 4814 18:11:21 -620.306243 23050630.840774 BFGS: 4815 18:11:22 -620.307917 15531296.447852 BFGS: 4816 18:11:22 -620.346498 10636911.649970 BFGS: 4817 18:11:22 -620.309678 32141941.059864 BFGS: 4818 18:11:22 -620.303662 36506680.067149 BFGS: 4819 18:11:22 -620.325742 27263293.734799 BFGS: 4820 18:11:22 -620.347756 12226326.450810 BFGS: 4821 18:11:22 -620.347560 7104590.224428 BFGS: 4822 18:11:23 -620.350647 3968505.588849 BFGS: 4823 18:11:23 -620.350594 1235085.894385 BFGS: 4824 18:11:23 -620.349928 1713109.216451 BFGS: 4825 18:11:24 -620.349268 5675521.267774 BFGS: 4826 18:11:24 -620.323729 5330619.535042 BFGS: 4827 18:11:25 -620.336386 2810702.240218 BFGS: 4828 18:11:25 -620.334758 6199739.471204 BFGS: 4829 18:11:25 -620.329685 4466122.144831 BFGS: 4830 18:11:26 -620.211935 48596138.206112 BFGS: 4831 18:11:26 -620.177965 50880770.876679 BFGS: 4832 18:11:26 -620.244954 48857306.670957 BFGS: 4833 18:11:27 -620.275233 75536477.497749 BFGS: 4834 18:11:27 -620.294933 63673931.004798 BFGS: 4835 18:11:27 -620.296636 39407200.468744 BFGS: 4836 18:11:27 -620.306559 40180223.167550 BFGS: 4837 18:11:28 -620.324338 30879733.011571 BFGS: 4838 18:11:28 -620.332299 9528352.601924 BFGS: 4839 18:11:28 -620.339735 2585481.763114 BFGS: 4840 18:11:28 -620.288588 7041033.883162 BFGS: 4841 18:11:28 -620.241968 5792813.413252 BFGS: 4842 18:11:29 -620.277527 3249122.714782 BFGS: 4843 18:11:29 -620.252843 19655081.046068 BFGS: 4844 18:11:29 -620.269315 18714557.468813 BFGS: 4845 18:11:30 -620.315936 18986797.298350 BFGS: 4846 18:11:30 -620.323459 20425026.129597 BFGS: 4847 18:11:30 -620.325751 23486661.047907 BFGS: 4848 18:11:30 -620.329897 17607384.253645 BFGS: 4849 18:11:31 -620.336358 13036147.746868 BFGS: 4850 18:11:31 -620.333753 14582713.755390 BFGS: 4851 18:11:31 -620.342603 13727595.791526 BFGS: 4852 18:11:31 -620.333605 31221791.978916 BFGS: 4853 18:11:32 -620.348381 31795145.796739 BFGS: 4854 18:11:32 -620.344993 10859667.924302 BFGS: 4855 18:11:32 -620.348877 12319246.436623 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18:11:53 -620.298446 21098473.533959 BFGS: 4940 18:11:54 -620.300890 16048573.019555 BFGS: 4941 18:11:54 -620.336351 4126127.600771 BFGS: 4942 18:11:54 -620.239834 1756100.088448 BFGS: 4943 18:11:54 -620.284569 7251873.294301 BFGS: 4944 18:11:54 -620.307945 6084088.021066 BFGS: 4945 18:11:55 -620.325788 8231992.437449 BFGS: 4946 18:11:55 -620.319437 3504524.522019 BFGS: 4947 18:11:55 -620.232688 23292791.676346 BFGS: 4948 18:11:56 -620.252361 20665034.713535 BFGS: 4949 18:11:56 -620.257201 21020533.592323 BFGS: 4950 18:11:56 -620.262263 26596356.479520 BFGS: 4951 18:11:56 -620.318431 17297792.981563 BFGS: 4952 18:11:57 -620.283548 12968790.679430 BFGS: 4953 18:11:57 -620.290464 19267880.477318 BFGS: 4954 18:11:57 -620.288613 27352980.820482 BFGS: 4955 18:11:58 -620.272568 33858014.993869 BFGS: 4956 18:11:58 -620.306002 13205611.233847 BFGS: 4957 18:11:58 -620.286770 7917485.825891 BFGS: 4958 18:11:58 -620.335652 11098119.766314 BFGS: 4959 18:11:58 -620.334334 11910714.238807 BFGS: 4960 18:11:59 -620.329912 11754873.981716 BFGS: 4961 18:11:59 -620.329062 21476660.728689 BFGS: 4962 18:11:59 -620.335737 17013183.375634 BFGS: 4963 18:11:59 -620.218509 13499891.591512 BFGS: 4964 18:11:59 -620.301798 7439945.152944 BFGS: 4965 18:11:59 -620.299865 23546216.041013 BFGS: 4966 18:12:00 -620.289326 11499261.454034 BFGS: 4967 18:12:00 -620.308980 33823991.885912 BFGS: 4968 18:12:00 -620.324751 21271110.111738 BFGS: 4969 18:12:00 -620.286788 20326426.481344 BFGS: 4970 18:12:00 -620.304113 17621541.959061 BFGS: 4971 18:12:01 -620.245162 7302082.000081 BFGS: 4972 18:12:01 -620.286717 1540439.290954 BFGS: 4973 18:12:01 -620.320113 5144090.041828 BFGS: 4974 18:12:01 -620.254419 15644207.572811 BFGS: 4975 18:12:02 -620.283748 18754377.946180 BFGS: 4976 18:12:02 -620.262315 8757166.250279 BFGS: 4977 18:12:02 -620.090413 22713270.564107 BFGS: 4978 18:12:03 -620.139835 36675616.391000 BFGS: 4979 18:12:03 -620.219463 45292240.609546 BFGS: 4980 18:12:03 -620.287932 40817635.614137 BFGS: 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18:25:14 -620.532578 40835386.155092 BFGS: 8349 18:25:14 -620.525479 15019435.427095 BFGS: 8350 18:25:14 -619.751604 189468477.707757 BFGS: 8351 18:25:14 -620.187757 102161695.237845 BFGS: 8352 18:25:14 -620.306291 70821985.584288 BFGS: 8353 18:25:14 -620.178526 103261244.605597 BFGS: 8354 18:25:15 -620.287052 87522636.062857 BFGS: 8355 18:25:15 -620.410340 93792958.637035 BFGS: 8356 18:25:15 -620.424751 14993769.398422 BFGS: 8357 18:25:15 -620.440880 99651311.570624 BFGS: 8358 18:25:15 -620.511448 80259695.787654 BFGS: 8359 18:25:15 -620.517374 58526919.991237 BFGS: 8360 18:25:16 -620.527552 16624658.424198 BFGS: 8361 18:25:16 -620.533411 8046692.392680 BFGS: 8362 18:25:16 -620.533776 9491145.891205 BFGS: 8363 18:25:16 -620.536627 13116764.306888 BFGS: 8364 18:25:17 -620.535700 12918629.016554 BFGS: 8365 18:25:17 -620.518601 6338475.472136 BFGS: 8366 18:25:18 -620.528614 23991279.886004 BFGS: 8367 18:25:18 -620.533707 11341166.033383 BFGS: 8368 18:25:18 -620.534914 9228185.093507 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18:25:31 -620.526242 16541145.444595 BFGS: 8432 18:25:31 -620.535515 21770579.662104 BFGS: 8433 18:25:32 -620.543581 19894081.989880 BFGS: 8434 18:25:32 -620.542704 24389960.027385 BFGS: 8435 18:25:32 -620.545813 7124878.407573 BFGS: 8436 18:25:32 -620.547020 20134113.378361 BFGS: 8437 18:25:32 -620.524873 24137825.797328 BFGS: 8438 18:25:32 -620.543717 28424667.189116 BFGS: 8439 18:25:32 -620.540981 74543196.807387 BFGS: 8440 18:25:32 -620.492144 56470690.720590 BFGS: 8441 18:25:32 -620.518120 21547021.611397 BFGS: 8442 18:25:32 -620.517289 63557597.871173 BFGS: 8443 18:25:32 -620.459758 62675880.649190 BFGS: 8444 18:25:32 -620.528520 45676370.732470 BFGS: 8445 18:25:33 -620.545246 17693448.406518 BFGS: 8446 18:25:33 -620.549884 13735649.311971 BFGS: 8447 18:25:33 -620.548952 32293010.051897 BFGS: 8448 18:25:33 -620.554103 15064204.303522 BFGS: 8449 18:25:33 -620.555468 28929158.241118 BFGS: 8450 18:25:33 -620.553617 36475148.858629 BFGS: 8451 18:25:34 -620.498895 33998123.885225 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18:26:37 -621.573639 16726858.299535 BFGS: 8679 18:26:38 -621.574900 16713831.854072 BFGS: 8680 18:26:38 -621.573917 15946088.323397 BFGS: 8681 18:26:38 -621.575358 16864271.179536 BFGS: 8682 18:26:39 -621.574504 17829724.250191 BFGS: 8683 18:26:39 -621.552596 16661083.696625 BFGS: 8684 18:26:40 -621.572951 16610837.752506 BFGS: 8685 18:26:41 -621.575125 16370875.648181 BFGS: 8686 18:26:41 -621.552938 15259000.615501 BFGS: 8687 18:26:41 -621.570942 14638558.593807 BFGS: 8688 18:26:42 -621.573139 16074071.657798 BFGS: 8689 18:26:42 -621.575053 16576518.199475 BFGS: 8690 18:26:42 -621.574987 16176976.653447 BFGS: 8691 18:26:43 -621.576958 16164635.827276 BFGS: 8692 18:26:43 -621.578098 16323536.189976 BFGS: 8693 18:26:43 -621.577222 16370163.682823 BFGS: 8694 18:26:43 -621.579266 16117938.068898 BFGS: 8695 18:26:44 -621.579834 15981191.436640 BFGS: 8696 18:26:44 -621.579047 16469393.945782 BFGS: 8697 18:26:44 -621.577523 16574383.702836 BFGS: 8698 18:26:45 -621.559814 25606298.731872 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18:27:01 -621.567306 17658236.943240 BFGS: 8762 18:27:02 -621.575159 17568792.830857 BFGS: 8763 18:27:02 -621.567409 16331989.140568 BFGS: 8764 18:27:02 -621.577367 16860121.211254 BFGS: 8765 18:27:03 -621.580133 16743813.031835 BFGS: 8766 18:27:03 -621.582016 16133595.716841 BFGS: 8767 18:27:03 -621.583298 16518965.051303 BFGS: 8768 18:27:03 -621.583925 16414395.080658 BFGS: 8769 18:27:04 -621.564295 15113751.032809 BFGS: 8770 18:27:04 -621.578195 15632718.231365 BFGS: 8771 18:27:04 -621.585741 15580744.149704 BFGS: 8772 18:27:04 -621.586499 15734513.221487 BFGS: 8773 18:27:05 -621.589702 15770176.502239 BFGS: 8774 18:27:05 -621.589530 16742777.097450 BFGS: 8775 18:27:05 -621.589788 16690828.982747 BFGS: 8776 18:27:05 -621.584386 16510219.240501 BFGS: 8777 18:27:05 -621.586404 17389083.549799 BFGS: 8778 18:27:05 -621.590856 15537832.116923 BFGS: 8779 18:27:05 -621.592971 16279192.968088 BFGS: 8780 18:27:06 -621.593420 16398385.908421 BFGS: 8781 18:27:06 -621.593659 16026958.213571 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18:27:23 -621.599338 15023037.558728 BFGS: 8845 18:27:23 -621.598228 15186236.420014 BFGS: 8846 18:27:24 -621.599329 15119983.810323 BFGS: 8847 18:27:24 -621.600502 14552608.715262 BFGS: 8848 18:27:24 -621.598454 14281932.834744 BFGS: 8849 18:27:25 -621.574382 13732312.188283 BFGS: 8850 18:27:25 -621.568370 17349977.908061 BFGS: 8851 18:27:26 -621.580152 16616823.952430 BFGS: 8852 18:27:26 -621.584071 15432843.416977 BFGS: 8853 18:27:26 -621.572358 16635454.683879 BFGS: 8854 18:27:27 -621.583767 15395502.083096 BFGS: 8855 18:27:27 -621.589174 15598699.281393 BFGS: 8856 18:27:27 -621.571838 17879802.166809 BFGS: 8857 18:27:28 -621.575880 15333027.414919 BFGS: 8858 18:27:28 -621.574502 15601710.479271 BFGS: 8859 18:27:28 -621.590592 15472990.516514 BFGS: 8860 18:27:29 -621.593077 14314546.661732 BFGS: 8861 18:27:29 -621.593897 14887356.312972 BFGS: 8862 18:27:29 -621.596146 15414425.477656 BFGS: 8863 18:27:29 -621.598100 15357084.916776 BFGS: 8864 18:27:30 -621.596108 13876952.628899 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15098302.496861 BFGS: 8886 18:27:35 -621.602738 14949110.814221 BFGS: 8887 18:27:35 -621.603472 14947125.721751 BFGS: 8888 18:27:35 -621.603594 14744187.670014 BFGS: 8889 18:27:36 -621.604807 14896966.917117 BFGS: 8890 18:27:36 -621.605257 14870623.109112 BFGS: 8891 18:27:36 -621.603747 14824781.304052 BFGS: 8892 18:27:36 -621.605858 14678204.036954 BFGS: 8893 18:27:36 -621.602643 15918727.670059 BFGS: 8894 18:27:37 -621.554895 12360072.476912 BFGS: 8895 18:27:37 -621.527612 13681983.165060 BFGS: 8896 18:27:37 -621.544416 15132958.584528 BFGS: 8897 18:27:38 -621.576403 14811057.955836 BFGS: 8898 18:27:38 -621.593972 14372643.876105 BFGS: 8899 18:27:38 -621.600189 14316870.920337 BFGS: 8900 18:27:39 -621.598958 15163782.742735 BFGS: 8901 18:27:39 -621.598169 13729930.526791 BFGS: 8902 18:27:39 -621.596163 14148379.043713 BFGS: 8903 18:27:40 -621.603116 13987880.269866 BFGS: 8904 18:27:40 -621.604310 14291428.752260 BFGS: 8905 18:27:41 -621.601400 13455672.154530 BFGS: 8906 18:27:41 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18:27:45 -621.604632 14293768.067090 BFGS: 8928 18:27:45 -621.584628 12719315.421727 BFGS: 8929 18:27:45 -621.599966 13176779.763107 BFGS: 8930 18:27:45 -621.604141 13676196.596290 BFGS: 8931 18:27:45 -621.604784 13615228.589013 BFGS: 8932 18:27:45 -621.605737 13528160.373751 BFGS: 8933 18:27:45 -621.605978 13540698.919804 BFGS: 8934 18:27:45 -621.604279 14289672.553137 BFGS: 8935 18:27:45 -621.604942 13200748.585935 BFGS: 8936 18:27:45 -621.606895 14182747.203253 BFGS: 8937 18:27:45 -621.606625 13942053.382694 BFGS: 8938 18:27:45 -621.607294 13995752.160175 BFGS: 8939 18:27:45 -621.608177 15070788.388272 BFGS: 8940 18:27:45 -621.609110 14516698.320166 BFGS: 8941 18:27:46 -621.609096 14527349.115131 BFGS: 8942 18:27:46 -621.602798 15737588.946292 BFGS: 8943 18:27:46 -621.596189 15717268.472221 BFGS: 8944 18:27:46 -621.606096 13917502.187833 BFGS: 8945 18:27:46 -621.609243 13865122.033359 BFGS: 8946 18:27:46 -621.609579 14150848.879884 BFGS: 8947 18:27:46 -621.608941 14549360.589931 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18:27:48 -621.598915 11156905.493339 BFGS: 9011 18:27:48 -621.605132 12497001.575812 BFGS: 9012 18:27:49 -621.605799 12525649.948557 BFGS: 9013 18:27:49 -621.575681 11855631.089072 BFGS: 9014 18:27:49 -621.520470 30549438.722798 BFGS: 9015 18:27:49 -621.549623 22989053.202309 BFGS: 9016 18:27:49 -621.568924 13412689.776351 BFGS: 9017 18:27:49 -621.585233 12237035.856080 BFGS: 9018 18:27:49 -621.591628 12984106.502737 BFGS: 9019 18:27:49 -621.589579 13274229.173120 BFGS: 9020 18:27:49 -621.575242 15949251.607075 BFGS: 9021 18:27:49 -621.588776 13962257.414565 BFGS: 9022 18:27:49 -621.593454 13092810.688311 BFGS: 9023 18:27:49 -621.594724 13018803.451655 BFGS: 9024 18:27:49 -621.593469 11949366.418989 BFGS: 9025 18:27:49 -621.595143 12010129.901555 BFGS: 9026 18:27:49 -621.562578 13339072.387419 BFGS: 9027 18:27:49 -621.581371 13582664.166550 BFGS: 9028 18:27:49 -621.588023 13351275.887974 BFGS: 9029 18:27:49 -621.588721 14027121.454250 BFGS: 9030 18:27:49 -621.595893 13556314.691310 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18:27:57 -621.573959 16650341.194919 BFGS: 9094 18:27:57 -621.580189 16870921.115987 BFGS: 9095 18:27:58 -621.577942 18386926.466137 BFGS: 9096 18:27:58 -621.591945 17826998.905348 BFGS: 9097 18:27:59 -621.600525 16083951.199563 BFGS: 9098 18:27:59 -621.546067 11557781.256089 BFGS: 9099 18:27:59 -621.574351 13253446.655059 BFGS: 9100 18:27:59 -621.576792 15209256.288656 BFGS: 9101 18:27:59 -621.575128 15216673.502221 BFGS: 9102 18:27:59 -621.501402 27628752.435818 BFGS: 9103 18:28:00 -621.544819 14207494.954462 BFGS: 9104 18:28:00 -621.590845 17582574.899858 BFGS: 9105 18:28:00 -621.598833 14372237.696033 BFGS: 9106 18:28:01 -621.600589 13874034.522580 BFGS: 9107 18:28:01 -621.595839 16524461.039606 BFGS: 9108 18:28:01 -621.607989 13748948.261219 BFGS: 9109 18:28:01 -621.609422 13864308.210815 BFGS: 9110 18:28:01 -621.544174 30654821.955380 BFGS: 9111 18:28:01 -621.563189 14011156.703950 BFGS: 9112 18:28:01 -621.568375 13355364.396782 BFGS: 9113 18:28:01 -621.571676 13473818.148399 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14330460.350825 BFGS: 9218 18:28:23 -621.599860 16851314.738451 BFGS: 9219 18:28:23 -621.602946 16060619.286642 BFGS: 9220 18:28:23 -621.613031 14678616.152201 BFGS: 9221 18:28:23 -621.614685 14276233.382001 BFGS: 9222 18:28:24 -621.611998 13764824.114502 BFGS: 9223 18:28:24 -621.613892 13616544.677922 BFGS: 9224 18:28:24 -621.614934 14225579.434584 BFGS: 9225 18:28:24 -621.610981 14342311.514221 BFGS: 9226 18:28:24 -621.609501 16453668.464741 BFGS: 9227 18:28:24 -621.610855 12401623.705612 BFGS: 9228 18:28:25 -621.610745 12857612.838927 BFGS: 9229 18:28:25 -621.610147 11972479.285055 BFGS: 9230 18:28:26 -621.613305 14349756.266555 BFGS: 9231 18:28:27 -621.614878 14574714.186610 BFGS: 9232 18:28:27 -621.613112 13636424.764268 BFGS: 9233 18:28:27 -621.612939 12318261.400535 BFGS: 9234 18:28:27 -621.613740 12869921.990700 BFGS: 9235 18:28:28 -621.612522 14447203.591691 BFGS: 9236 18:28:28 -621.613713 13352086.241988 BFGS: 9237 18:28:28 -621.593956 17744963.843160 BFGS: 9238 18:28:28 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18:28:31 -621.618291 14202697.022747 BFGS: 9260 18:28:31 -621.618408 14106565.184494 BFGS: 9261 18:28:31 -621.601433 11996152.886210 BFGS: 9262 18:28:31 -621.475686 11580856.757222 BFGS: 9263 18:28:31 -621.488821 10853377.128466 BFGS: 9264 18:28:31 -621.523695 31017811.871835 BFGS: 9265 18:28:31 -621.575649 14927159.920443 BFGS: 9266 18:28:31 -621.581430 10362443.041328 BFGS: 9267 18:28:31 -621.578885 10791864.682168 BFGS: 9268 18:28:31 -621.586896 10530488.453976 BFGS: 9269 18:28:31 -621.593846 12535558.545025 BFGS: 9270 18:28:31 -621.592637 9619277.989064 BFGS: 9271 18:28:31 -621.605557 11826974.529407 BFGS: 9272 18:28:31 -621.594348 15943112.573955 BFGS: 9273 18:28:31 -621.609295 12004921.411528 BFGS: 9274 18:28:32 -621.609728 12292150.264055 BFGS: 9275 18:28:32 -621.605856 11291512.185628 BFGS: 9276 18:28:32 -621.598974 9701983.015334 BFGS: 9277 18:28:32 -621.613979 13102511.131115 BFGS: 9278 18:28:32 -621.608348 12296448.964841 BFGS: 9279 18:28:33 -621.614032 11496319.743043 BFGS: 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7998636.701701 BFGS: 9929 18:31:13 -621.574419 5939304.705511 BFGS: 9930 18:31:13 -621.605469 8115625.030441 BFGS: 9931 18:31:13 -621.610229 6136992.546479 BFGS: 9932 18:31:14 -621.607343 5181169.781383 BFGS: 9933 18:31:14 -621.598724 11174977.053672 BFGS: 9934 18:31:14 -621.599916 4206473.869085 BFGS: 9935 18:31:15 -621.602849 7350701.394092 BFGS: 9936 18:31:15 -621.592806 2712020.512060 BFGS: 9937 18:31:15 -621.512495 19855072.846094 BFGS: 9938 18:31:15 -621.586391 7511415.523323 BFGS: 9939 18:31:15 -621.603697 6167687.756612 BFGS: 9940 18:31:15 -621.591821 2916539.599856 BFGS: 9941 18:31:15 -621.597511 8535085.921611 BFGS: 9942 18:31:15 -621.600247 6283506.756216 BFGS: 9943 18:31:15 -621.604830 7020749.859507 BFGS: 9944 18:31:15 -621.604448 4241977.115169 BFGS: 9945 18:31:15 -621.607756 5457060.450671 BFGS: 9946 18:31:16 -621.609310 5711372.699946 BFGS: 9947 18:31:16 -621.610015 5134891.656537 BFGS: 9948 18:31:16 -621.611814 5368923.831033 BFGS: 9949 18:31:16 -621.612902 5404667.490873 BFGS: 9950 18:31:16 -621.613696 5546420.790384 BFGS: 9951 18:31:16 -621.614085 5384729.271657 BFGS: 9952 18:31:16 -621.609370 2230610.921173 BFGS: 9953 18:31:17 -621.468500 6075579.670003 BFGS: 9954 18:31:17 -621.520707 4233380.651261 BFGS: 9955 18:31:17 -621.407432 19340572.279279 BFGS: 9956 18:31:17 -621.425039 26195549.079159 BFGS: 9957 18:31:17 -621.511172 9744613.226197 BFGS: 9958 18:31:17 -621.515874 6653789.519690 BFGS: 9959 18:31:17 -621.528507 8213912.307572 BFGS: 9960 18:31:17 -621.549335 2584297.622895 BFGS: 9961 18:31:17 -621.567124 3873202.849036 BFGS: 9962 18:31:17 -621.549539 9544156.878478 BFGS: 9963 18:31:17 -621.570248 6948348.246716 BFGS: 9964 18:31:18 -621.581880 3786612.677348 BFGS: 9965 18:31:18 -621.572147 7969910.401973 BFGS: 9966 18:31:18 -621.601974 2528771.502616 BFGS: 9967 18:31:18 -621.602625 4699619.385369 BFGS: 9968 18:31:18 -621.602035 4404300.728585 BFGS: 9969 18:31:18 -621.614162 2309578.943952 BFGS: 9970 18:31:19 -621.616248 2352758.259617 BFGS: 9971 18:31:19 -621.618403 2257977.189457 BFGS: 9972 18:31:19 -621.619413 2187523.603247 BFGS: 9973 18:31:19 -621.528620 18399775.344181 BFGS: 9974 18:31:19 -621.592239 4141658.105770 BFGS: 9975 18:31:20 -621.516275 14263357.246704 BFGS: 9976 18:31:20 -621.570133 7486705.331366 BFGS: 9977 18:31:20 -621.589709 3647107.744896 BFGS: 9978 18:31:20 -621.603853 3558212.722386 BFGS: 9979 18:31:21 -621.607814 2642904.374821 BFGS: 9980 18:31:21 -621.609195 2372576.551867 BFGS: 9981 18:31:21 -621.610842 2235609.874135 BFGS: 9982 18:31:22 -621.606375 4570603.951158 BFGS: 9983 18:31:22 -621.613463 3906162.324434 BFGS: 9984 18:31:22 -621.614659 2105941.170947 BFGS: 9985 18:31:22 -621.615438 2309918.988965 BFGS: 9986 18:31:22 -621.614885 2662723.257572 BFGS: 9987 18:31:23 -621.609413 4507491.768112 BFGS: 9988 18:31:23 -621.616816 2598057.033341 BFGS: 9989 18:31:23 -621.618663 2931775.996739 BFGS: 9990 18:31:23 -621.617837 1709044.499523 BFGS: 9991 18:31:23 -621.620055 3263579.933559 BFGS: 9992 18:31:23 -621.621098 2437800.968848 BFGS: 9993 18:31:23 -621.618990 5106679.794517 BFGS: 9994 18:31:24 -621.615273 1913710.245388 BFGS: 9995 18:31:24 -621.618362 2533680.621408 BFGS: 9996 18:31:24 -621.619895 2657436.769872 BFGS: 9997 18:31:24 -621.616517 3386768.451631 BFGS: 9998 18:31:24 -621.619663 3358173.151474 BFGS: 9999 18:31:24 -621.603498 2297794.458547 BFGS: 10000 18:31:25 -621.613100 2524695.836421 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2811671.5696896664 eV/Angstrom Maximum stress component: 0.25594968735292073 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 = [[3.06125484e-01 8.95710188e-01 1.50060223e-02] [6.93874516e-01 1.04289812e-01 9.84993978e-01] [1.15382361e-01 3.73411295e-01 8.67818200e-01] [8.84617639e-01 6.26588705e-01 1.32181800e-01] [5.36270427e-01 1.96766324e-01 6.49861790e-01] [4.63729573e-01 8.03233676e-01 3.50138210e-01] [6.96028024e-01 6.88057436e-01 4.07165413e-01] [3.03971976e-01 3.11942564e-01 5.92834587e-01] [8.84690377e-01 6.20663424e-01 7.43453723e-01] [1.15309623e-01 3.79336576e-01 2.56546277e-01] [8.86495346e-01 2.01626671e-02 7.41184492e-01] [1.13504654e-01 9.79837333e-01 2.58815508e-01] [2.99744238e-01 8.89089406e-01 5.95214940e-01] [7.00255762e-01 1.10910594e-01 4.04785060e-01] [4.99999996e-01 5.00000017e-01 2.21262504e-08] [5.00000004e-01 4.99999983e-01 9.99999978e-01] [4.99999996e-01 5.00000017e-01 2.21358236e-08] [5.00000004e-01 4.99999983e-01 9.99999978e-01] [5.00000000e-01 5.00000000e-01 9.99999999e-01] [5.00000000e-01 5.00000000e-01 9.82205932e-10] [5.00000978e-01 4.99995144e-01 1.08075555e-05] [4.99999022e-01 5.00004856e-01 9.99989192e-01]] cellpar = Cell([[6.325367973418031, 1.508087431192989, -0.5909972339753278], [-1.9002356904832005, 2.4015338838200613, 3.386555726542496], [0.7262936199633401, -1.196096898759089, 4.350656503197823]]) forces = [[-3.34800595e-01 -2.29676318e+00 9.84493446e-01] [ 3.34800595e-01 2.29676318e+00 -9.84493446e-01] [-4.77535717e-01 3.27223619e-01 -9.11256276e-01] [ 4.77535717e-01 -3.27223619e-01 9.11256276e-01] [ 7.77374649e-01 -3.46465098e-01 -1.22935271e+00] [-7.77374649e-01 3.46465098e-01 1.22935271e+00] [ 1.10008323e+00 1.92908347e+00 -1.72985534e+00] [-1.10008323e+00 -1.92908347e+00 1.72985534e+00] [-1.60334567e+00 4.50226607e-01 -1.34134844e+00] [ 1.60334567e+00 -4.50226607e-01 1.34134844e+00] [-1.41053264e+00 -1.27333190e+00 -1.48541350e+00] [ 1.41053264e+00 1.27333190e+00 1.48541350e+00] [ 1.18113291e+00 1.88133073e+00 -1.13630068e+00] [-1.18113291e+00 -1.88133073e+00 1.13630068e+00] [ 3.79652598e+05 -2.44651874e+06 1.17443663e+06] [-3.79652598e+05 2.44651874e+06 -1.17443663e+06] [-3.93591329e+05 2.38197379e+06 -1.12920934e+06] [ 3.93591329e+05 -2.38197379e+06 1.12920934e+06] [ 2.81167157e+06 -1.47186845e+06 -6.12321299e+05] [-2.81167157e+06 1.47186845e+06 6.12321299e+05] [ 9.46325729e+03 1.38538740e+04 3.28684715e+03] [-9.46325729e+03 -1.38538740e+04 -3.28684715e+03]] stress = [ 0.18147857 -0.25594969 0.00451257 0.15859418 0.17882509 0.08773235] energy per atom = -28.255140930492768 =============================================== ==== 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 18:31:28 -126.842573 3.177219 BFGS: 1 18:31:28 -128.190186 2.970961 BFGS: 2 18:31:29 -129.475428 2.779501 BFGS: 3 18:31:29 -130.573059 2.405736 BFGS: 4 18:31:29 -131.511107 2.162111 BFGS: 5 18:31:29 -132.286672 2.024722 BFGS: 6 18:31:30 -132.868019 1.915124 BFGS: 7 18:31:30 -133.304531 1.828193 BFGS: 8 18:31:30 -133.630595 1.745640 BFGS: 9 18:31:30 -133.876493 1.654866 BFGS: 10 18:31:30 -134.069213 1.579881 BFGS: 11 18:31:31 -134.227319 1.491980 BFGS: 12 18:31:31 -134.359321 1.389045 BFGS: 13 18:31:31 -134.475178 1.292579 BFGS: 14 18:31:31 -134.579025 1.186530 BFGS: 15 18:31:31 -134.674257 1.078981 BFGS: 16 18:31:31 -134.762909 0.969710 BFGS: 17 18:31:31 -134.845687 0.858359 BFGS: 18 18:31:31 -134.923220 0.748890 BFGS: 19 18:31:31 -134.994933 0.638448 BFGS: 20 18:31:31 -135.060037 0.605068 BFGS: 21 18:31:31 -135.117533 0.562864 BFGS: 22 18:31:31 -135.165399 0.481494 BFGS: 23 18:31:31 -135.202912 0.346071 BFGS: 24 18:31:32 -135.228024 0.277625 BFGS: 25 18:31:32 -135.239150 0.263093 BFGS: 26 18:31:32 -135.255547 0.292348 BFGS: 27 18:31:32 -135.273809 0.364536 BFGS: 28 18:31:32 -135.289478 0.473957 BFGS: 29 18:31:32 -135.314863 0.415198 BFGS: 30 18:31:32 -135.345952 1.007363 BFGS: 31 18:31:32 -135.382317 0.542464 BFGS: 32 18:31:32 -135.410200 0.645740 BFGS: 33 18:31:32 -135.439027 0.602825 BFGS: 34 18:31:32 -135.471938 0.336192 BFGS: 35 18:31:32 -135.500288 0.258400 BFGS: 36 18:31:33 -135.507814 0.175347 BFGS: 37 18:31:33 -135.517238 0.148841 BFGS: 38 18:31:33 -135.530651 0.183419 BFGS: 39 18:31:33 -135.536883 0.117250 BFGS: 40 18:31:33 -135.541555 0.130214 BFGS: 41 18:31:34 -135.546649 0.157266 BFGS: 42 18:31:34 -135.554784 0.215139 BFGS: 43 18:31:34 -135.562950 0.259150 BFGS: 44 18:31:34 -135.571411 0.292288 BFGS: 45 18:31:35 -135.580353 0.318611 BFGS: 46 18:31:35 -135.590191 0.394750 BFGS: 47 18:31:36 -135.604096 0.495157 BFGS: 48 18:31:36 -135.624458 0.610858 BFGS: 49 18:31:36 -135.659264 1.401159 BFGS: 50 18:31:36 -135.693148 1.917963 BFGS: 51 18:31:37 -135.729618 2.186629 BFGS: 52 18:31:37 -135.769539 2.269809 BFGS: 53 18:31:37 -135.809425 2.265863 BFGS: 54 18:31:37 -135.848415 2.171875 BFGS: 55 18:31:37 -135.889952 1.948949 BFGS: 56 18:31:37 -135.937357 1.632984 BFGS: 57 18:31:37 -135.986033 1.327764 BFGS: 58 18:31:37 -136.041256 1.559936 BFGS: 59 18:31:37 -136.104285 1.743150 BFGS: 60 18:31:38 -136.172210 1.865397 BFGS: 61 18:31:38 -136.247604 1.895527 BFGS: 62 18:31:38 -136.334679 1.853499 BFGS: 63 18:31:38 -136.421363 1.829017 BFGS: 64 18:31:38 -136.509958 1.774735 BFGS: 65 18:31:38 -136.601369 1.797459 BFGS: 66 18:31:39 -136.697643 2.013119 BFGS: 67 18:31:39 -136.793163 2.217981 BFGS: 68 18:31:39 -136.909212 2.543336 BFGS: 69 18:31:39 -137.025841 2.823884 BFGS: 70 18:31:39 -137.142554 3.037292 BFGS: 71 18:31:39 -137.271470 3.214881 BFGS: 72 18:31:40 -137.407012 3.353105 BFGS: 73 18:31:40 -137.553552 3.449011 BFGS: 74 18:31:40 -137.711522 3.490936 BFGS: 75 18:31:40 -137.876616 3.491488 BFGS: 76 18:31:40 -138.060935 3.408676 BFGS: 77 18:31:40 -138.216319 3.287077 BFGS: 78 18:31:40 -138.390191 3.036503 BFGS: 79 18:31:40 -138.548125 2.839657 BFGS: 80 18:31:40 -138.772427 2.764757 BFGS: 81 18:31:41 -138.948328 2.628820 BFGS: 82 18:31:41 -139.165403 2.503240 BFGS: 83 18:31:41 -139.329099 2.356665 BFGS: 84 18:31:41 -139.518929 2.272550 BFGS: 85 18:31:41 -139.718143 2.140286 BFGS: 86 18:31:41 -139.908852 1.979649 BFGS: 87 18:31:41 -140.083535 1.889987 BFGS: 88 18:31:42 -140.261066 1.980949 BFGS: 89 18:31:42 -140.444642 2.059063 BFGS: 90 18:31:42 -140.628010 2.154163 BFGS: 91 18:31:42 -140.838796 2.232552 BFGS: 92 18:31:42 -141.045429 2.312870 BFGS: 93 18:31:42 -141.257900 2.385198 BFGS: 94 18:31:42 -141.474405 2.478643 BFGS: 95 18:31:42 -141.747723 2.686700 BFGS: 96 18:31:42 -142.048175 2.574568 BFGS: 97 18:31:42 -142.299527 2.455811 BFGS: 98 18:31:42 -142.527515 2.395967 BFGS: 99 18:31:42 -142.752318 2.326831 BFGS: 100 18:31:42 -142.970870 2.379714 BFGS: 101 18:31:43 -143.176296 2.518166 BFGS: 102 18:31:43 -143.391276 2.650864 BFGS: 103 18:31:43 -143.620441 2.724699 BFGS: 104 18:31:43 -143.852563 2.918440 BFGS: 105 18:31:43 -144.077440 3.117340 BFGS: 106 18:31:43 -144.337069 3.325739 BFGS: 107 18:31:43 -144.623259 3.506315 BFGS: 108 18:31:43 -144.937996 3.704170 BFGS: 109 18:31:44 -145.307461 3.920765 BFGS: 110 18:31:44 -145.746599 4.117627 BFGS: 111 18:31:44 -146.161983 4.288870 BFGS: 112 18:31:44 -146.600769 4.540059 BFGS: 113 18:31:44 -147.145437 6.143337 BFGS: 114 18:31:45 -147.921061 5.204247 BFGS: 115 18:31:45 -148.767924 5.284292 BFGS: 116 18:31:45 -149.686649 5.298177 BFGS: 117 18:31:45 -150.463688 5.409519 BFGS: 118 18:31:45 -151.432977 5.295059 BFGS: 119 18:31:45 -152.460282 5.132546 BFGS: 120 18:31:45 -153.469830 4.900358 BFGS: 121 18:31:45 -154.446456 4.690431 BFGS: 122 18:31:46 -155.351410 4.581889 BFGS: 123 18:31:46 -156.146411 12.109113 BFGS: 124 18:31:46 -156.732812 47.702516 BFGS: 125 18:31:46 -157.128330 4.410296 BFGS: 126 18:31:46 -157.743258 8.961401 BFGS: 127 18:31:46 -158.270578 6.746850 BFGS: 128 18:31:46 -158.905277 6.474123 BFGS: 129 18:31:46 -159.854444 6.655305 BFGS: 130 18:31:46 -160.815656 7.453995 BFGS: 131 18:31:46 -161.700810 9.629038 BFGS: 132 18:31:46 -162.521031 11.836448 BFGS: 133 18:31:47 -163.406260 14.292267 BFGS: 134 18:31:47 -164.129527 16.852706 BFGS: 135 18:31:47 -164.962950 19.030338 BFGS: 136 18:31:47 -165.874701 19.768503 BFGS: 137 18:31:47 -167.960834 65.061085 BFGS: 138 18:31:47 -167.833151 56.162253 BFGS: 139 18:31:47 -169.104610 31.554840 BFGS: 140 18:31:47 -169.856097 14.643791 BFGS: 141 18:31:47 -170.339308 10.646104 BFGS: 142 18:31:47 -171.025848 9.405904 BFGS: 143 18:31:47 -171.687436 6.266278 BFGS: 144 18:31:47 -172.150795 16.809828 BFGS: 145 18:31:47 -172.556553 19.558439 BFGS: 146 18:31:47 -172.920691 34.298360 BFGS: 147 18:31:47 -173.314098 32.664265 BFGS: 148 18:31:47 -173.699400 34.792996 BFGS: 149 18:31:47 -174.084378 34.340513 BFGS: 150 18:31:47 -174.457078 34.933764 BFGS: 151 18:31:47 -174.823380 34.159000 BFGS: 152 18:31:47 -175.178025 34.259403 BFGS: 153 18:31:48 -175.523289 33.631950 BFGS: 154 18:31:48 -175.861559 33.840984 BFGS: 155 18:31:48 -176.196237 34.173538 BFGS: 156 18:31:48 -176.530957 36.386849 BFGS: 157 18:31:48 -176.865317 35.838778 BFGS: 158 18:31:48 -177.200415 34.570920 BFGS: 159 18:31:48 -177.535102 35.754994 BFGS: 160 18:31:48 -177.873605 25.855401 BFGS: 161 18:31:48 -178.190149 39.882305 BFGS: 162 18:31:48 -178.501001 60.906780 BFGS: 163 18:31:48 -178.800786 17.902993 BFGS: 164 18:31:48 -179.079706 29.750489 BFGS: 165 18:31:48 -179.324569 97.308869 BFGS: 166 18:31:48 -179.564941 121.557033 BFGS: 167 18:31:48 -179.801507 89.131351 BFGS: 168 18:31:49 -180.035526 61.562440 BFGS: 169 18:31:49 -179.878340 5061.785351 BFGS: 170 18:31:49 -180.366197 1475.957479 BFGS: 171 18:31:49 -180.570510 1009.735394 BFGS: 172 18:31:49 -180.761064 941.154551 BFGS: 173 18:31:49 -181.027514 1091.155553 BFGS: 174 18:31:50 -181.271658 888.904446 BFGS: 175 18:31:50 -181.539117 893.346053 BFGS: 176 18:31:50 -182.090966 86.020630 BFGS: 177 18:31:50 -182.481913 107.848526 BFGS: 178 18:31:50 -182.844279 191.795771 BFGS: 179 18:31:50 -183.302427 212.271932 BFGS: 180 18:31:50 -183.327419 406.140462 BFGS: 181 18:31:51 -183.695508 291.553004 BFGS: 182 18:31:51 -184.051441 279.661158 BFGS: 183 18:31:51 -184.340194 270.915401 BFGS: 184 18:31:51 -184.562634 228.612013 BFGS: 185 18:31:51 -184.783083 187.895813 BFGS: 186 18:31:51 -185.036544 152.966495 BFGS: 187 18:31:51 -185.280571 108.530372 BFGS: 188 18:31:52 -185.531730 79.898913 BFGS: 189 18:31:52 -185.758174 120.980138 BFGS: 190 18:31:52 -185.970112 212.128235 BFGS: 191 18:31:52 -186.153262 298.522558 BFGS: 192 18:31:52 -186.330668 362.745907 BFGS: 193 18:31:53 -186.506628 375.138144 BFGS: 194 18:31:53 -186.684294 394.897029 BFGS: 195 18:31:53 -186.867073 393.533716 BFGS: 196 18:31:53 -187.046320 391.049358 BFGS: 197 18:31:53 -187.238795 329.158383 BFGS: 198 18:31:53 -187.429236 306.452362 BFGS: 199 18:31:54 -187.630173 314.957209 BFGS: 200 18:31:54 -187.838637 311.994444 BFGS: 201 18:31:54 -187.980925 243.323918 BFGS: 202 18:31:54 -188.149577 258.377063 BFGS: 203 18:31:54 -188.297682 368.449967 BFGS: 204 18:31:54 -188.434356 550.429515 BFGS: 205 18:31:54 -188.579716 684.128030 BFGS: 206 18:31:54 -188.728098 837.996097 BFGS: 207 18:31:55 -188.873569 1050.787491 BFGS: 208 18:31:55 -189.034082 1371.716909 BFGS: 209 18:31:55 -189.197985 2158.982651 BFGS: 210 18:31:55 -189.451691 2820.135209 BFGS: 211 18:31:55 -189.674906 2877.007598 BFGS: 212 18:31:55 -190.083722 2034.076560 BFGS: 213 18:31:56 -190.266720 1259.562104 BFGS: 214 18:31:56 -190.467887 216.352244 BFGS: 215 18:31:56 -190.684187 721.317602 BFGS: 216 18:31:56 -190.895920 1048.864138 BFGS: 217 18:31:57 -191.110667 1224.542688 BFGS: 218 18:31:57 -191.325133 1315.597512 BFGS: 219 18:31:57 -191.503100 1421.059193 BFGS: 220 18:31:57 -191.797504 1322.389812 BFGS: 221 18:31:57 -192.270958 1088.932085 BFGS: 222 18:31:57 -192.657062 947.030462 BFGS: 223 18:31:58 -193.008936 830.181039 BFGS: 224 18:31:58 -193.345070 700.865208 BFGS: 225 18:31:58 -193.869899 555.442347 BFGS: 226 18:31:58 -194.104513 419.682448 BFGS: 227 18:31:58 -194.199798 234.872767 BFGS: 228 18:31:58 -192.801922 278.267630 BFGS: 229 18:31:58 -193.921751 1441.702663 BFGS: 230 18:31:58 -194.870992 1005.773558 BFGS: 231 18:31:58 -195.264316 430.192591 BFGS: 232 18:31:59 -195.677200 285.450502 BFGS: 233 18:31:59 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18:35:04 -263.852889 461.743293 BFGS: 1684 18:35:04 -264.290144 469.342729 BFGS: 1685 18:35:04 -264.836733 476.479259 BFGS: 1686 18:35:05 -265.526491 482.323252 BFGS: 1687 18:35:05 -266.311202 488.924966 BFGS: 1688 18:35:05 -267.134051 498.571617 BFGS: 1689 18:35:05 -267.789334 511.805957 BFGS: 1690 18:35:05 -268.407907 526.860981 BFGS: 1691 18:35:05 -269.037194 542.964521 BFGS: 1692 18:35:05 -269.621428 558.242334 BFGS: 1693 18:35:06 -270.223043 572.064783 BFGS: 1694 18:35:06 -270.884502 583.999970 BFGS: 1695 18:35:06 -271.565148 597.731439 BFGS: 1696 18:35:06 -272.281712 604.437461 BFGS: 1697 18:35:06 -272.958920 618.479289 BFGS: 1698 18:35:06 -273.611837 624.044503 BFGS: 1699 18:35:06 -274.245691 630.546577 BFGS: 1700 18:35:06 -274.825736 631.579012 BFGS: 1701 18:35:06 -275.369469 631.820474 BFGS: 1702 18:35:06 -275.879483 628.113533 BFGS: 1703 18:35:07 -276.349730 626.162703 BFGS: 1704 18:35:07 -276.783629 615.384247 BFGS: 1705 18:35:07 -277.185613 620.588659 BFGS: 1706 18:35:07 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1884 18:35:28 -300.982416 227082.887026 BFGS: 1885 18:35:28 -301.105031 223747.866247 BFGS: 1886 18:35:28 -301.230265 217989.481553 BFGS: 1887 18:35:28 -301.359645 209926.817314 BFGS: 1888 18:35:28 -301.495888 197917.333607 BFGS: 1889 18:35:28 -301.640292 181806.685774 BFGS: 1890 18:35:29 -301.797504 159688.437901 BFGS: 1891 18:35:29 -301.966360 133976.321230 BFGS: 1892 18:35:29 -302.160063 104350.541648 BFGS: 1893 18:35:29 -302.378132 83359.434785 BFGS: 1894 18:35:29 -302.527672 81175.989442 BFGS: 1895 18:35:29 -302.652504 84734.366644 BFGS: 1896 18:35:29 -302.742556 85822.083601 BFGS: 1897 18:35:29 -302.822319 83985.179549 BFGS: 1898 18:35:30 -302.864886 80631.650096 BFGS: 1899 18:35:30 -302.928950 84178.778070 BFGS: 1900 18:35:30 -302.970163 86982.924181 BFGS: 1901 18:35:30 -303.025734 88305.759434 BFGS: 1902 18:35:31 -303.162980 90259.339035 BFGS: 1903 18:35:31 -303.293738 87557.555888 BFGS: 1904 18:35:31 -303.428856 79104.537504 BFGS: 1905 18:35:31 -303.563202 61759.696333 BFGS: 1906 18:35:31 -303.647903 41520.042891 BFGS: 1907 18:35:31 -303.681869 28444.436498 BFGS: 1908 18:35:31 -303.698955 23142.865265 BFGS: 1909 18:35:32 -303.710853 23924.648506 BFGS: 1910 18:35:32 -303.725790 17588.290708 BFGS: 1911 18:35:32 -303.743832 8924.802969 BFGS: 1912 18:35:32 -303.767199 8962.859777 BFGS: 1913 18:35:32 -303.799096 27991.041732 BFGS: 1914 18:35:32 -303.834138 51265.100884 BFGS: 1915 18:35:33 -303.876427 70360.900970 BFGS: 1916 18:35:33 -303.914471 89904.876702 BFGS: 1917 18:35:33 -303.959228 109279.614778 BFGS: 1918 18:35:33 -304.004694 128927.074366 BFGS: 1919 18:35:33 -304.049992 147519.927338 BFGS: 1920 18:35:33 -304.094452 163467.381675 BFGS: 1921 18:35:34 -304.138512 173942.825956 BFGS: 1922 18:35:34 -304.186152 184740.686380 BFGS: 1923 18:35:34 -304.257698 164751.284521 BFGS: 1924 18:35:34 -304.293310 650282.633759 BFGS: 1925 18:35:34 -304.512430 351106.547673 BFGS: 1926 18:35:35 -304.548138 992502.174300 BFGS: 1927 18:35:35 -304.782785 506223.061885 BFGS: 1928 18:35:35 -304.959493 139602.659170 BFGS: 1929 18:35:35 -305.099713 80313.226494 BFGS: 1930 18:35:35 -305.177039 27463.288944 BFGS: 1931 18:35:35 -305.225415 34408.406623 BFGS: 1932 18:35:35 -305.257976 8335.564192 BFGS: 1933 18:35:35 -305.290174 55273.228669 BFGS: 1934 18:35:36 -305.315507 89060.956569 BFGS: 1935 18:35:36 -305.369133 131263.468106 BFGS: 1936 18:35:36 -305.425896 136618.330628 BFGS: 1937 18:35:36 -305.491247 130556.105130 BFGS: 1938 18:35:36 -305.559852 121238.314459 BFGS: 1939 18:35:36 -305.625181 110143.118623 BFGS: 1940 18:35:36 -305.677110 96592.803827 BFGS: 1941 18:35:36 -305.697471 83773.994185 BFGS: 1942 18:35:36 -305.705112 76381.629784 BFGS: 1943 18:35:36 -305.717029 59157.003981 BFGS: 1944 18:35:37 -305.725650 45519.945307 BFGS: 1945 18:35:37 -305.735186 22432.626601 BFGS: 1946 18:35:37 -305.742894 12309.904630 BFGS: 1947 18:35:37 -305.749630 1472.236280 BFGS: 1948 18:35:37 -305.750937 2617.777048 BFGS: 1949 18:35:37 -305.754640 4899.000920 BFGS: 1950 18:35:37 -305.755606 4615.783488 BFGS: 1951 18:35:37 -305.755980 14026.411150 BFGS: 1952 18:35:37 -305.756456 11399.256516 BFGS: 1953 18:35:37 -305.749215 43866.446901 BFGS: 1954 18:35:38 -305.737752 79776.324070 BFGS: 1955 18:35:38 -305.756219 16791.978768 BFGS: 1956 18:35:38 -305.756980 8973.803384 BFGS: 1957 18:35:38 -305.757068 5461.298308 BFGS: 1958 18:35:38 -305.757102 3749.230829 BFGS: 1959 18:35:38 -305.757127 1514.708306 BFGS: 1960 18:35:38 -305.757140 1742.791592 BFGS: 1961 18:35:38 -305.757148 2616.775239 BFGS: 1962 18:35:38 -305.757116 11745.347775 BFGS: 1963 18:35:39 -305.757161 4244.552558 BFGS: 1964 18:35:39 -305.757213 4826.030905 BFGS: 1965 18:35:39 -305.758228 7461.925830 BFGS: 1966 18:35:39 -305.759884 15124.867989 BFGS: 1967 18:35:39 -305.765519 47696.789649 BFGS: 1968 18:35:39 -305.724322 1485488.790453 BFGS: 1969 18:35:39 -305.035565 1282717.875435 BFGS: 1970 18:35:39 -305.239446 141291.830564 BFGS: 1971 18:35:40 -305.464587 149875.985331 BFGS: 1972 18:35:40 -305.604457 160400.311491 BFGS: 1973 18:35:40 -305.703406 131310.485913 BFGS: 1974 18:35:40 -305.379812 331061.143221 BFGS: 1975 18:35:40 -305.816544 22965.021113 BFGS: 1976 18:35:40 -305.831707 14628.656604 BFGS: 1977 18:35:40 -305.835220 7228.824822 BFGS: 1978 18:35:40 -305.836116 9369.249733 BFGS: 1979 18:35:41 -305.836994 9910.701552 BFGS: 1980 18:35:41 -305.838088 9588.304952 BFGS: 1981 18:35:41 -305.840685 8507.413562 BFGS: 1982 18:35:41 -305.845243 6840.419031 BFGS: 1983 18:35:41 -305.851458 5028.000465 BFGS: 1984 18:35:41 -305.855869 3834.888937 BFGS: 1985 18:35:41 -305.857231 3321.928780 BFGS: 1986 18:35:41 -305.857490 3154.523328 BFGS: 1987 18:35:41 -305.857611 3033.463567 BFGS: 1988 18:35:41 -305.857673 2928.930908 BFGS: 1989 18:35:42 -305.857710 2860.912289 BFGS: 1990 18:35:42 -305.857738 2780.081329 BFGS: 1991 18:35:42 -305.857755 2799.735579 BFGS: 1992 18:35:42 -305.857848 2843.647187 BFGS: 1993 18:35:42 -305.857961 2800.550124 BFGS: 1994 18:35:42 -305.858302 2544.328752 BFGS: 1995 18:35:42 -305.859017 2140.890344 BFGS: 1996 18:35:42 -305.860661 2819.291838 BFGS: 1997 18:35:42 -305.863945 5939.338075 BFGS: 1998 18:35:42 -305.869720 10344.009663 BFGS: 1999 18:35:42 -305.877390 13884.053616 BFGS: 2000 18:35:42 -305.883951 15036.424557 BFGS: 2001 18:35:43 -305.890717 15380.288324 BFGS: 2002 18:35:43 -305.901829 15487.219194 BFGS: 2003 18:35:43 -305.918859 15246.474567 BFGS: 2004 18:35:43 -305.942644 14837.241525 BFGS: 2005 18:35:43 -305.972156 14318.098823 BFGS: 2006 18:35:43 -306.002226 13768.432047 BFGS: 2007 18:35:43 -306.027944 13337.916979 BFGS: 2008 18:35:43 -306.046890 13110.198953 BFGS: 2009 18:35:43 -306.058977 12952.581725 BFGS: 2010 18:35:43 -306.065147 12667.994503 BFGS: 2011 18:35:43 -306.067277 12305.509245 BFGS: 2012 18:35:43 -306.069151 11607.004512 BFGS: 2013 18:35:43 -306.070928 10647.978618 BFGS: 2014 18:35:43 -306.074156 8599.347368 BFGS: 2015 18:35:43 -306.076900 6953.194480 BFGS: 2016 18:35:43 -306.078322 6406.046952 BFGS: 2017 18:35:43 -306.078643 6515.323785 BFGS: 2018 18:35:43 -306.078738 6543.148349 BFGS: 2019 18:35:43 -306.078799 6528.375075 BFGS: 2020 18:35:44 -306.078825 6501.490530 BFGS: 2021 18:35:44 -306.078850 6440.527679 BFGS: 2022 18:35:44 -306.078884 6398.927182 BFGS: 2023 18:35:44 -306.079021 6202.002805 BFGS: 2024 18:35:44 -306.079286 6060.333346 BFGS: 2025 18:35:44 -306.080826 5177.852936 BFGS: 2026 18:35:44 -306.083624 4241.496774 BFGS: 2027 18:35:45 -306.094140 3189.358858 BFGS: 2028 18:35:45 -306.097800 5122.439529 BFGS: 2029 18:35:45 -306.101355 3198.866946 BFGS: 2030 18:35:45 -306.102119 2241.778178 BFGS: 2031 18:35:45 -306.102144 2292.779163 BFGS: 2032 18:35:45 -306.102149 2314.525166 BFGS: 2033 18:35:45 -306.102152 2308.506489 BFGS: 2034 18:35:45 -306.102154 2303.785083 BFGS: 2035 18:35:45 -306.102156 2300.818723 BFGS: 2036 18:35:45 -306.102166 2292.859662 BFGS: 2037 18:35:45 -306.102185 2283.109493 BFGS: 2038 18:35:45 -306.102252 2267.506373 BFGS: 2039 18:35:45 -306.102400 2248.980241 BFGS: 2040 18:35:45 -306.102857 2237.085587 BFGS: 2041 18:35:45 -306.103960 2239.945972 BFGS: 2042 18:35:45 -306.107088 2246.738281 BFGS: 2043 18:35:45 -306.115207 2102.725464 BFGS: 2044 18:35:45 -306.134708 1692.004343 BFGS: 2045 18:35:45 -306.168943 1465.121555 BFGS: 2046 18:35:46 -306.232723 1159.904237 BFGS: 2047 18:35:46 -306.324077 922.870675 BFGS: 2048 18:35:46 -306.380146 736.148327 BFGS: 2049 18:35:46 -306.400187 587.140719 BFGS: 2050 18:35:46 -306.412136 453.724115 BFGS: 2051 18:35:46 -306.421054 324.597733 BFGS: 2052 18:35:46 -306.424275 247.993649 BFGS: 2053 18:35:46 -306.424748 225.209278 BFGS: 2054 18:35:46 -306.424883 221.367417 BFGS: 2055 18:35:46 -306.425038 223.226914 BFGS: 2056 18:35:47 -306.425184 229.776750 BFGS: 2057 18:35:47 -306.425420 241.651146 BFGS: 2058 18:35:47 -306.425819 256.944826 BFGS: 2059 18:35:47 -306.426678 277.725707 BFGS: 2060 18:35:47 -306.428486 300.007603 BFGS: 2061 18:35:47 -306.432267 314.542924 BFGS: 2062 18:35:47 -306.438666 296.918558 BFGS: 2063 18:35:47 -306.446405 234.020824 BFGS: 2064 18:35:47 -306.451451 168.241664 BFGS: 2065 18:35:47 -306.452479 151.779034 BFGS: 2066 18:35:47 -306.452549 151.900607 BFGS: 2067 18:35:48 -306.452567 151.966838 BFGS: 2068 18:35:48 -306.452578 151.998215 BFGS: 2069 18:35:48 -306.452592 152.017954 BFGS: 2070 18:35:48 -306.452625 152.040633 BFGS: 2071 18:35:48 -306.452711 152.067468 BFGS: 2072 18:35:48 -306.452920 152.102814 BFGS: 2073 18:35:48 -306.453402 152.144763 BFGS: 2074 18:35:48 -306.454269 152.189424 BFGS: 2075 18:35:48 -306.455306 152.203777 BFGS: 2076 18:35:48 -306.455921 152.185562 BFGS: 2077 18:35:48 -306.456015 152.172426 BFGS: 2078 18:35:48 -306.456020 152.174589 BFGS: 2079 18:35:49 -306.456022 152.178351 BFGS: 2080 18:35:49 -306.456022 152.185713 BFGS: 2081 18:35:49 -306.456023 152.189802 BFGS: 2082 18:35:49 -306.456024 152.213909 BFGS: 2083 18:35:49 -306.456026 152.236177 BFGS: 2084 18:35:49 -306.456031 152.283182 BFGS: 2085 18:35:49 -306.456046 152.350101 BFGS: 2086 18:35:49 -306.456084 152.458774 BFGS: 2087 18:35:49 -306.456183 152.620158 BFGS: 2088 18:35:49 -306.456442 152.850493 BFGS: 2089 18:35:49 -306.457104 153.131280 BFGS: 2090 18:35:50 -306.458729 153.337839 BFGS: 2091 18:35:50 -306.462319 153.057867 BFGS: 2092 18:35:50 -306.468554 151.512289 BFGS: 2093 18:35:50 -306.475312 148.547786 BFGS: 2094 18:35:50 -306.478826 145.939929 BFGS: 2095 18:35:50 -306.479465 145.179226 BFGS: 2096 18:35:50 -306.479512 145.220472 BFGS: 2097 18:35:51 -306.479515 145.273945 BFGS: 2098 18:35:51 -306.479516 145.309579 BFGS: 2099 18:35:51 -306.479516 145.353340 BFGS: 2100 18:35:51 -306.479516 145.352876 BFGS: 2101 18:35:51 -306.479518 145.352754 BFGS: 2102 18:35:52 -306.479521 145.354906 BFGS: 2103 18:35:52 -306.479535 145.361260 BFGS: 2104 18:35:52 -306.479565 145.369074 BFGS: 2105 18:35:52 -306.479653 145.380745 BFGS: 2106 18:35:52 -306.479876 145.392510 BFGS: 2107 18:35:52 -306.480468 145.393967 BFGS: 2108 18:35:53 -306.482010 145.347180 BFGS: 2109 18:35:53 -306.486020 221.979818 BFGS: 2110 18:35:53 -306.496807 340.209779 BFGS: 2111 18:35:53 -306.510463 417.567161 BFGS: 2112 18:35:54 -306.523261 466.615749 BFGS: 2113 18:35:54 -306.542391 491.346464 BFGS: 2114 18:35:54 -306.564137 426.727341 BFGS: 2115 18:35:55 -306.582894 332.865359 BFGS: 2116 18:35:55 -306.601456 181.777348 BFGS: 2117 18:35:55 -306.605381 165.767928 BFGS: 2118 18:35:55 -306.608096 142.434694 BFGS: 2119 18:35:55 -306.608794 142.687144 BFGS: 2120 18:35:55 -306.608999 142.795904 BFGS: 2121 18:35:55 -306.609040 142.765515 BFGS: 2122 18:35:56 -306.609044 142.747020 BFGS: 2123 18:35:56 -306.609044 142.744494 BFGS: 2124 18:35:56 -306.609045 142.750094 BFGS: 2125 18:35:56 -306.609045 142.752211 BFGS: 2126 18:35:56 -306.609045 142.757156 BFGS: 2127 18:35:56 -306.609046 142.763748 BFGS: 2128 18:35:56 -306.609046 142.772537 BFGS: 2129 18:35:56 -306.609049 142.787061 BFGS: 2130 18:35:56 -306.609056 142.809236 BFGS: 2131 18:35:57 -306.609075 142.845766 BFGS: 2132 18:35:57 -306.609123 142.905364 BFGS: 2133 18:35:57 -306.609249 143.005269 BFGS: 2134 18:35:57 -306.609588 143.185369 BFGS: 2135 18:35:57 -306.610454 143.497114 BFGS: 2136 18:35:57 -306.612747 144.093504 BFGS: 2137 18:35:57 -306.618689 145.264785 BFGS: 2138 18:35:57 -306.634387 147.703361 BFGS: 2139 18:35:58 -306.675924 173.797224 BFGS: 2140 18:35:58 -306.784068 261.112874 BFGS: 2141 18:35:58 -306.987786 407.182343 BFGS: 2142 18:35:58 -307.291724 666.203487 BFGS: 2143 18:35:58 -307.338190 24849.423549 BFGS: 2144 18:35:58 -307.323882 30763.562473 BFGS: 2145 18:35:58 -308.079953 10256.072139 BFGS: 2146 18:35:59 -309.095048 6080.911377 BFGS: 2147 18:35:59 -309.367062 5747.202067 BFGS: 2148 18:35:59 -309.420658 5585.459512 BFGS: 2149 18:35:59 -309.490940 5182.490542 BFGS: 2150 18:35:59 -310.277402 4519.795417 BFGS: 2151 18:35:59 -310.207405 3974.428382 BFGS: 2152 18:35:59 -310.890768 4168.619890 BFGS: 2153 18:35:59 -311.314801 4142.771455 BFGS: 2154 18:35:59 -311.569991 4159.823984 BFGS: 2155 18:36:00 -311.690296 4319.510169 BFGS: 2156 18:36:00 -311.767804 4347.908579 BFGS: 2157 18:36:00 -311.817669 4400.928326 BFGS: 2158 18:36:00 -311.851633 4478.353500 BFGS: 2159 18:36:00 -311.876906 4718.289556 BFGS: 2160 18:36:00 -311.908657 5122.750206 BFGS: 2161 18:36:01 -311.944975 5331.465594 BFGS: 2162 18:36:01 -311.976211 5133.528910 BFGS: 2163 18:36:01 -311.913915 2954.783396 BFGS: 2164 18:36:01 -311.984903 4823.218325 BFGS: 2165 18:36:01 -312.012606 4855.203202 BFGS: 2166 18:36:01 -312.042015 5155.525058 BFGS: 2167 18:36:02 -312.051660 4401.975731 BFGS: 2168 18:36:02 -312.056420 4434.404630 BFGS: 2169 18:36:02 -312.060666 4402.760542 BFGS: 2170 18:36:02 -312.067224 4329.465618 BFGS: 2171 18:36:02 -312.075744 4199.847306 BFGS: 2172 18:36:02 -312.083684 4048.257517 BFGS: 2173 18:36:02 -312.103045 4329.796234 BFGS: 2174 18:36:02 -312.121387 4281.785759 BFGS: 2175 18:36:03 -312.143648 4184.078526 BFGS: 2176 18:36:03 -312.171976 4096.587791 BFGS: 2177 18:36:03 -312.203898 3972.269864 BFGS: 2178 18:36:03 -312.239855 3830.298688 BFGS: 2179 18:36:03 -312.278471 3646.296119 BFGS: 2180 18:36:03 -312.320960 3403.029267 BFGS: 2181 18:36:03 -312.385486 3031.510370 BFGS: 2182 18:36:03 -312.425099 2668.343452 BFGS: 2183 18:36:04 -312.462056 2975.217944 BFGS: 2184 18:36:04 -312.476658 1696.445722 BFGS: 2185 18:36:04 -312.493051 3082.949643 BFGS: 2186 18:36:04 -312.498777 2670.068829 BFGS: 2187 18:36:05 -312.503771 2681.510770 BFGS: 2188 18:36:05 -312.499580 2689.640451 BFGS: 2189 18:36:05 -312.504946 2757.601451 BFGS: 2190 18:36:05 -312.505405 2758.318408 BFGS: 2191 18:36:05 -312.505998 2761.817716 BFGS: 2192 18:36:06 -312.509872 2529.154218 BFGS: 2193 18:36:06 -312.522940 2361.001424 BFGS: 2194 18:36:06 -312.683457 869.420844 BFGS: 2195 18:36:06 -312.727727 509.636249 BFGS: 2196 18:36:06 -312.741311 379.302299 BFGS: 2197 18:36:06 -312.742623 348.004925 BFGS: 2198 18:36:06 -312.743157 346.933666 BFGS: 2199 18:36:06 -312.743318 346.307559 BFGS: 2200 18:36:06 -312.743344 345.903741 BFGS: 2201 18:36:06 -312.743353 345.749721 BFGS: 2202 18:36:06 -312.743363 345.392157 BFGS: 2203 18:36:06 -312.743366 345.314082 BFGS: 2204 18:36:07 -312.743385 345.036085 BFGS: 2205 18:36:07 -312.743426 344.705676 BFGS: 2206 18:36:07 -312.743526 346.566784 BFGS: 2207 18:36:07 -312.743779 356.975384 BFGS: 2208 18:36:07 -312.744393 377.279156 BFGS: 2209 18:36:07 -312.745967 418.223979 BFGS: 2210 18:36:07 -312.749731 494.915641 BFGS: 2211 18:36:08 -312.757715 610.635453 BFGS: 2212 18:36:08 -312.769807 703.556207 BFGS: 2213 18:36:08 -312.775930 971.650852 BFGS: 2214 18:36:08 -312.551218 7760.392989 BFGS: 2215 18:36:08 -311.809941 8237.002458 BFGS: 2216 18:36:08 -312.499178 6707.268933 BFGS: 2217 18:36:08 -311.175913 4970.650615 BFGS: 2218 18:36:08 -311.545336 5637.856151 BFGS: 2219 18:36:08 -311.835373 5664.987693 BFGS: 2220 18:36:08 -312.423303 4446.500630 BFGS: 2221 18:36:08 -312.525810 3047.929968 BFGS: 2222 18:36:08 -312.536851 3107.574911 BFGS: 2223 18:36:08 -312.546573 3256.615265 BFGS: 2224 18:36:09 -312.561152 3287.541862 BFGS: 2225 18:36:09 -312.574539 3332.666315 BFGS: 2226 18:36:09 -312.583512 3377.175052 BFGS: 2227 18:36:09 -312.591805 3420.734706 BFGS: 2228 18:36:09 -312.602301 3374.025386 BFGS: 2229 18:36:09 -312.618970 3265.453120 BFGS: 2230 18:36:09 -312.640635 2972.759422 BFGS: 2231 18:36:09 -312.667260 2683.220173 BFGS: 2232 18:36:09 -312.691932 1936.609610 BFGS: 2233 18:36:09 -312.698514 1796.146797 BFGS: 2234 18:36:09 -312.711690 1586.960354 BFGS: 2235 18:36:09 -312.728294 1318.840664 BFGS: 2236 18:36:09 -312.740950 1044.269890 BFGS: 2237 18:36:09 -312.765763 809.763028 BFGS: 2238 18:36:09 -312.785799 747.669221 BFGS: 2239 18:36:09 -312.790078 1187.269066 BFGS: 2240 18:36:09 -312.798238 551.576274 BFGS: 2241 18:36:09 -312.802661 755.305350 BFGS: 2242 18:36:09 -312.810318 387.595280 BFGS: 2243 18:36:09 -312.812297 380.594315 BFGS: 2244 18:36:09 -312.814492 352.017036 BFGS: 2245 18:36:09 -312.813697 2012.794007 BFGS: 2246 18:36:09 -312.809257 2971.783538 BFGS: 2247 18:36:09 -312.800588 999.229799 BFGS: 2248 18:36:09 -312.813588 691.312791 BFGS: 2249 18:36:09 -312.791479 4909.650301 BFGS: 2250 18:36:09 -312.815061 485.399184 BFGS: 2251 18:36:09 -312.816135 452.356300 BFGS: 2252 18:36:09 -312.818841 457.757503 BFGS: 2253 18:36:09 -312.819563 404.648222 BFGS: 2254 18:36:09 -312.820295 288.826874 BFGS: 2255 18:36:09 -312.820913 289.209784 BFGS: 2256 18:36:09 -312.821119 769.751912 BFGS: 2257 18:36:09 -312.819313 3810.476080 BFGS: 2258 18:36:09 -312.818824 411.940521 BFGS: 2259 18:36:09 -312.820957 385.267332 BFGS: 2260 18:36:09 -312.821034 742.499685 BFGS: 2261 18:36:10 -312.821341 295.640986 BFGS: 2262 18:36:10 -312.821445 309.499521 BFGS: 2263 18:36:10 -312.821504 523.147328 BFGS: 2264 18:36:10 -312.821579 294.047910 BFGS: 2265 18:36:10 -312.821650 293.375000 BFGS: 2266 18:36:10 -312.821680 671.771416 BFGS: 2267 18:36:10 -312.821730 445.732536 BFGS: 2268 18:36:10 -312.821727 357.297687 BFGS: 2269 18:36:10 -312.821754 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18:38:49 -318.604065 1651.863303 BFGS: 3415 18:38:49 -318.626778 2112.465940 BFGS: 3416 18:38:49 -318.631470 649.106343 BFGS: 3417 18:38:50 -318.632603 260.992823 BFGS: 3418 18:38:50 -318.633883 1850.128719 BFGS: 3419 18:38:50 -318.634669 2330.372887 BFGS: 3420 18:38:50 -318.635218 4053.345485 BFGS: 3421 18:38:50 -318.635710 1616.463222 BFGS: 3422 18:38:50 -318.636025 3086.162622 BFGS: 3423 18:38:51 -318.636315 3020.017698 BFGS: 3424 18:38:51 -318.636807 3379.902753 BFGS: 3425 18:38:51 -318.636146 20930.720885 BFGS: 3426 18:38:51 -318.636977 3558.165020 BFGS: 3427 18:38:51 -318.637410 3631.265933 BFGS: 3428 18:38:51 -318.637813 2817.376479 BFGS: 3429 18:38:51 -318.637540 26318.469979 BFGS: 3430 18:38:52 -318.637945 4221.502639 BFGS: 3431 18:38:52 -318.637678 3269.143823 BFGS: 3432 18:38:52 -318.638272 1747.373615 BFGS: 3433 18:38:52 -318.636955 21695.811859 BFGS: 3434 18:38:52 -318.638375 211.261558 BFGS: 3435 18:38:52 -318.638452 1954.364725 BFGS: 3436 18:38:52 -318.638594 1099.287483 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BFGS: 9932 18:49:49 -321.474652 189076.700109 BFGS: 9933 18:49:49 -321.501032 125118.564908 BFGS: 9934 18:49:49 -321.456203 80953.025864 BFGS: 9935 18:49:49 -321.504737 144550.119982 BFGS: 9936 18:49:49 -321.393225 54415.500002 BFGS: 9937 18:49:50 -321.499203 109817.912554 BFGS: 9938 18:49:50 -321.504395 156001.167349 BFGS: 9939 18:49:50 -321.448658 71333.474675 BFGS: 9940 18:49:50 -321.498748 120786.077623 BFGS: 9941 18:49:50 -321.435237 74306.089963 BFGS: 9942 18:49:50 -321.501461 126357.613592 BFGS: 9943 18:49:50 -321.450175 65383.907706 BFGS: 9944 18:49:50 -321.489627 194918.294137 BFGS: 9945 18:49:50 -321.463970 82375.118705 BFGS: 9946 18:49:50 -321.484822 205835.286072 BFGS: 9947 18:49:50 -321.490464 121766.225966 BFGS: 9948 18:49:50 -321.502817 174041.755942 BFGS: 9949 18:49:50 -321.474636 98547.031814 BFGS: 9950 18:49:50 -321.483276 183469.325714 BFGS: 9951 18:49:51 -321.485802 98558.594146 BFGS: 9952 18:49:51 -321.486283 188124.372352 BFGS: 9953 18:49:51 -321.483192 117556.916375 BFGS: 9954 18:49:51 -321.461782 190405.408794 BFGS: 9955 18:49:51 -321.494109 117572.539031 BFGS: 9956 18:49:51 -321.468296 179160.598471 BFGS: 9957 18:49:51 -321.491200 111465.922068 BFGS: 9958 18:49:51 -321.472641 140895.470560 BFGS: 9959 18:49:51 -321.477903 82692.874387 BFGS: 9960 18:49:51 -321.486884 64784.315178 BFGS: 9961 18:49:51 -321.466761 176650.430899 BFGS: 9962 18:49:52 -321.497240 146387.323009 BFGS: 9963 18:49:52 -321.424632 202243.260289 BFGS: 9964 18:49:52 -321.503285 99681.316701 BFGS: 9965 18:49:52 -321.479668 158862.963622 BFGS: 9966 18:49:52 -321.485676 89227.018388 BFGS: 9967 18:49:52 -321.496774 136572.375931 BFGS: 9968 18:49:52 -321.490777 102833.650753 BFGS: 9969 18:49:52 -321.474671 136172.593900 BFGS: 9970 18:49:52 -321.502585 87879.265078 BFGS: 9971 18:49:52 -321.506371 133568.604651 BFGS: 9972 18:49:52 -321.486274 187251.295478 BFGS: 9973 18:49:52 -321.471578 101218.978952 BFGS: 9974 18:49:53 -321.503242 150220.234927 BFGS: 9975 18:49:53 -321.502334 136099.295320 BFGS: 9976 18:49:53 -321.483172 251474.674008 BFGS: 9977 18:49:53 -321.504673 154000.386184 BFGS: 9978 18:49:53 -321.480007 212378.155969 BFGS: 9979 18:49:53 -321.506069 169539.448642 BFGS: 9980 18:49:53 -321.503411 136540.588775 BFGS: 9981 18:49:53 -321.495854 128452.756500 BFGS: 9982 18:49:53 -321.503567 161581.399732 BFGS: 9983 18:49:53 -321.490176 104653.462059 BFGS: 9984 18:49:54 -321.505710 153007.564446 BFGS: 9985 18:49:54 -321.490702 111039.818249 BFGS: 9986 18:49:54 -321.503264 155641.998175 BFGS: 9987 18:49:54 -321.495046 113419.250128 BFGS: 9988 18:49:54 -321.502303 159231.486380 BFGS: 9989 18:49:54 -321.493425 106234.115050 BFGS: 9990 18:49:54 -321.504266 162035.827005 BFGS: 9991 18:49:54 -321.492475 95928.184901 BFGS: 9992 18:49:54 -321.488627 170344.032324 BFGS: 9993 18:49:54 -321.503627 115433.950093 BFGS: 9994 18:49:54 -321.492662 169416.317234 BFGS: 9995 18:49:55 -321.503914 119602.393677 BFGS: 9996 18:49:55 -321.493298 167350.666085 BFGS: 9997 18:49:55 -321.503322 116174.521340 BFGS: 9998 18:49:55 -321.493227 155927.054390 BFGS: 9999 18:49:55 -321.502281 103857.698757 BFGS: 10000 18:49:55 -321.489187 158051.892499 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 142157.52171619525 eV/Angstrom Maximum stress component: 0.16499451480744962 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 = [[1.79876833e-01 1.53261980e-01 2.38814779e-01] [8.20123167e-01 8.46738020e-01 7.61185221e-01] [7.98255342e-01 8.65999695e-01 3.26506983e-01] [2.01744658e-01 1.34000305e-01 6.73493017e-01] [4.75271683e-03 4.26473352e-01 6.80331167e-01] [9.95247283e-01 5.73526648e-01 3.19668833e-01] [6.80835623e-01 2.76878661e-01 8.67794550e-01] [3.19164377e-01 7.23121339e-01 1.32205450e-01] [5.37662500e-01 1.97086381e-01 4.19646808e-01] [4.62337500e-01 8.02913619e-01 5.80353192e-01] [7.98952334e-01 4.38045045e-01 2.56830760e-01] [2.01047666e-01 5.61954955e-01 7.43169240e-01] [8.34362290e-02 8.09015265e-02 9.79806829e-02] [9.16563771e-01 9.19098474e-01 9.02019317e-01] [5.00143390e-01 4.99858374e-01 4.86140154e-05] [4.99856610e-01 5.00141626e-01 9.99951386e-01] [5.00000036e-01 4.99999961e-01 5.00000028e-01] [4.99999964e-01 5.00000039e-01 4.99999972e-01] [4.97778719e-01 5.02258636e-01 9.99233152e-01] [5.02221281e-01 4.97741364e-01 7.66848486e-04] [5.00029997e-01 5.00002901e-01 4.99994269e-01] [4.99970003e-01 4.99997099e-01 5.00005731e-01]] cellpar = Cell([[3.6710238719737607, 2.41988563204885, 0.2962563944263249], [-0.7981283038930542, 6.304167692639927, 2.9150380608430644], [-1.3220544864406365, 3.841808205808415, 8.09313296802403]]) forces = [[ 1.70292794e-01 9.31153756e-01 -1.73054240e+00] [-1.70292794e-01 -9.31153756e-01 1.73054240e+00] [ 2.83062644e+00 -9.44794686e-01 1.04125295e+00] [-2.83062644e+00 9.44794686e-01 -1.04125295e+00] [-9.33523946e-01 5.86636800e-02 -7.88810091e-01] [ 9.33523946e-01 -5.86636800e-02 7.88810091e-01] [-2.08488350e+00 1.10307336e+00 -2.16575393e-01] [ 2.08488350e+00 -1.10307336e+00 2.16575393e-01] [-9.37836586e-01 2.29249625e+00 -8.93068973e-01] [ 9.37836586e-01 -2.29249625e+00 8.93068973e-01] [ 1.26217811e+00 1.11848243e-02 7.11203781e-01] [-1.26217811e+00 -1.11848243e-02 -7.11203781e-01] [ 1.37804739e+00 -5.40188060e-01 -1.09679354e-01] [-1.37804739e+00 5.40188060e-01 1.09679354e-01] [-1.02015379e+02 -1.62374434e+02 -9.89188662e+01] [ 1.02015379e+02 1.62374434e+02 9.89188662e+01] [-1.02917405e+05 -1.42157522e+05 4.64614424e+04] [ 1.02917405e+05 1.42157522e+05 -4.64614424e+04] [-3.58565252e+00 -2.75525615e+01 1.08496134e+01] [ 3.58565252e+00 2.75525615e+01 -1.08496134e+01] [ 9.08640119e+02 -1.20733869e+03 8.10671325e+02] [-9.08640119e+02 1.20733869e+03 -8.10671325e+02]] stress = [-0.04592001 0.12904892 -0.02845813 0.16499451 0.06274532 -0.13197171] energy per atom = -14.61314486895344 =============================================== ==== 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 18:49:57 -84.438735 8.289747 BFGS: 1 18:49:57 -86.692042 8.589585 BFGS: 2 18:49:57 -88.680828 8.511187 BFGS: 3 18:49:57 -90.530917 8.056165 BFGS: 4 18:49:57 -91.573944 2.603645 BFGS: 5 18:49:57 -92.181665 1.792275 BFGS: 6 18:49:57 -92.647843 1.446219 BFGS: 7 18:49:57 -93.035449 1.367130 BFGS: 8 18:49:57 -93.387568 1.312922 BFGS: 9 18:49:57 -93.725529 1.346649 BFGS: 10 18:49:57 -94.038324 1.444181 BFGS: 11 18:49:57 -94.328255 1.551857 BFGS: 12 18:49:57 -94.602027 1.589491 BFGS: 13 18:49:57 -94.860709 1.527941 BFGS: 14 18:49:57 -95.103607 1.429337 BFGS: 15 18:49:58 -95.341683 1.504609 BFGS: 16 18:49:58 -95.586617 1.626014 BFGS: 17 18:49:58 -95.831215 1.742971 BFGS: 18 18:49:58 -96.075506 1.843275 BFGS: 19 18:49:58 -96.317752 1.908725 BFGS: 20 18:49:58 -96.552941 1.816027 BFGS: 21 18:49:58 -96.782099 1.748829 BFGS: 22 18:49:58 -97.010863 1.719420 BFGS: 23 18:49:58 -97.241240 1.708312 BFGS: 24 18:49:58 -97.474430 1.711151 BFGS: 25 18:49:58 -97.712085 1.726009 BFGS: 26 18:49:58 -97.956489 1.748830 BFGS: 27 18:49:58 -98.204215 1.760649 BFGS: 28 18:49:58 -98.456194 1.765596 BFGS: 29 18:49:58 -98.713189 1.769464 BFGS: 30 18:49:58 -98.979714 1.786999 BFGS: 31 18:49:58 -99.248443 1.821935 BFGS: 32 18:49:58 -99.514568 1.793161 BFGS: 33 18:49:58 -99.776351 1.688087 BFGS: 34 18:49:58 -100.036885 1.519319 BFGS: 35 18:49:58 -100.291356 1.533281 BFGS: 36 18:49:58 -100.523516 1.569726 BFGS: 37 18:49:58 -100.804516 1.592304 BFGS: 38 18:49:58 -101.087690 1.572340 BFGS: 39 18:49:58 -101.367200 1.512594 BFGS: 40 18:49:58 -101.636771 1.423540 BFGS: 41 18:49:58 -101.896272 1.321772 BFGS: 42 18:49:58 -102.147846 1.361871 BFGS: 43 18:49:58 -102.396939 1.436233 BFGS: 44 18:49:58 -102.650971 1.514749 BFGS: 45 18:49:59 -102.893130 1.595434 BFGS: 46 18:49:59 -103.146497 1.677012 BFGS: 47 18:49:59 -103.404552 1.765415 BFGS: 48 18:49:59 -103.664066 1.859166 BFGS: 49 18:49:59 -103.960163 2.170362 BFGS: 50 18:49:59 -104.618102 2.172511 BFGS: 51 18:49:59 -105.244072 2.553932 BFGS: 52 18:49:59 -105.908798 3.770511 BFGS: 53 18:49:59 -106.547251 4.345761 BFGS: 54 18:49:59 -107.149981 4.407825 BFGS: 55 18:49:59 -107.928984 4.524781 BFGS: 56 18:49:59 -108.485249 4.476762 BFGS: 57 18:49:59 -109.150677 4.639117 BFGS: 58 18:49:59 -109.844183 4.433527 BFGS: 59 18:49:59 -110.594285 4.594682 BFGS: 60 18:49:59 -111.417985 4.242894 BFGS: 61 18:49:59 -112.164674 4.319288 BFGS: 62 18:49:59 -113.162534 4.234186 BFGS: 63 18:49:59 -114.143034 3.815759 BFGS: 64 18:49:59 -115.093154 3.613553 BFGS: 65 18:49:59 -116.043355 4.009534 BFGS: 66 18:49:59 -116.998965 4.267923 BFGS: 67 18:49:59 -117.928215 4.375206 BFGS: 68 18:49:59 -118.794152 4.414745 BFGS: 69 18:49:59 -119.588169 4.424180 BFGS: 70 18:49:59 -120.299396 4.402494 BFGS: 71 18:49:59 -121.006058 4.291149 BFGS: 72 18:49:59 -121.723157 4.190041 BFGS: 73 18:50:00 -122.472622 4.274227 BFGS: 74 18:50:00 -123.265287 4.986618 BFGS: 75 18:50:00 -123.967751 6.066091 BFGS: 76 18:50:00 -124.793640 4.531238 BFGS: 77 18:50:00 -125.537049 5.886569 BFGS: 78 18:50:00 -126.391132 8.775622 BFGS: 79 18:50:00 -127.295221 16.497603 BFGS: 80 18:50:00 -128.309299 33.359745 BFGS: 81 18:50:00 -128.405007 71.601683 BFGS: 82 18:50:00 -128.399330 66.852333 BFGS: 83 18:50:00 -129.125436 44.664843 BFGS: 84 18:50:00 -132.152274 56.543469 BFGS: 85 18:50:00 -133.141534 35.058173 BFGS: 86 18:50:00 -134.261244 39.405115 BFGS: 87 18:50:00 -135.474051 49.466987 BFGS: 88 18:50:00 -136.563954 68.689118 BFGS: 89 18:50:00 -137.717316 70.015925 BFGS: 90 18:50:00 -138.845835 64.862386 BFGS: 91 18:50:00 -139.939888 61.738390 BFGS: 92 18:50:00 -141.028419 57.751441 BFGS: 93 18:50:00 -142.093805 54.704166 BFGS: 94 18:50:00 -143.156653 50.304433 BFGS: 95 18:50:00 -144.202172 46.143301 BFGS: 96 18:50:00 -145.344058 39.348416 BFGS: 97 18:50:00 -146.455486 18.225315 BFGS: 98 18:50:00 -147.657527 39.077018 BFGS: 99 18:50:00 -148.701176 135.945317 BFGS: 100 18:50:00 -149.830794 194.395166 BFGS: 101 18:50:00 -151.074684 165.015935 BFGS: 102 18:50:00 -152.300544 121.913845 BFGS: 103 18:50:00 -153.430222 99.958869 BFGS: 104 18:50:00 -154.530686 84.045111 BFGS: 105 18:50:00 -155.593325 72.614542 BFGS: 106 18:50:00 -156.634039 63.949066 BFGS: 107 18:50:00 -157.640053 57.305453 BFGS: 108 18:50:00 -158.618184 51.617644 BFGS: 109 18:50:00 -159.590868 46.162764 BFGS: 110 18:50:00 -160.545907 40.983964 BFGS: 111 18:50:00 -161.485448 36.486651 BFGS: 112 18:50:00 -162.417064 33.196476 BFGS: 113 18:50:00 -163.345328 30.907439 BFGS: 114 18:50:00 -164.262461 29.189033 BFGS: 115 18:50:00 -165.181730 27.842472 BFGS: 116 18:50:00 -166.105715 26.658537 BFGS: 117 18:50:00 -167.092926 25.677342 BFGS: 118 18:50:00 -168.170917 24.834049 BFGS: 119 18:50:00 -169.351449 24.021986 BFGS: 120 18:50:00 -170.639316 23.152674 BFGS: 121 18:50:00 -172.034816 22.180573 BFGS: 122 18:50:01 -173.502027 21.065993 BFGS: 123 18:50:01 -175.028654 20.358776 BFGS: 124 18:50:01 -176.602958 23.246634 BFGS: 125 18:50:01 -178.184470 26.283373 BFGS: 126 18:50:01 -179.753943 28.954709 BFGS: 127 18:50:01 -181.320434 31.368702 BFGS: 128 18:50:01 -182.884406 33.704256 BFGS: 129 18:50:01 -184.447093 36.106351 BFGS: 130 18:50:01 -186.000510 38.618731 BFGS: 131 18:50:01 -187.548231 41.363199 BFGS: 132 18:50:01 -189.099100 44.342889 BFGS: 133 18:50:01 -190.649189 47.687605 BFGS: 134 18:50:01 -192.219756 51.520437 BFGS: 135 18:50:01 -193.811537 55.665554 BFGS: 136 18:50:01 -195.434014 59.754471 BFGS: 137 18:50:01 -197.023966 62.683514 BFGS: 138 18:50:01 -198.579948 61.898914 BFGS: 139 18:50:01 -200.095533 56.499977 BFGS: 140 18:50:01 -201.697976 53.095557 BFGS: 141 18:50:01 -203.128772 56.068317 BFGS: 142 18:50:01 -205.288787 50.242105 BFGS: 143 18:50:01 -207.697454 41.653260 BFGS: 144 18:50:01 -209.712435 38.154943 BFGS: 145 18:50:01 -211.343998 42.742952 BFGS: 146 18:50:01 -212.499651 37.212738 BFGS: 147 18:50:01 -213.537075 46.212568 BFGS: 148 18:50:01 -214.535746 55.617777 BFGS: 149 18:50:01 -215.530445 61.038819 BFGS: 150 18:50:01 -216.514218 64.752415 BFGS: 151 18:50:01 -217.497545 64.015654 BFGS: 152 18:50:01 -218.602378 61.707789 BFGS: 153 18:50:01 -219.722400 57.719294 BFGS: 154 18:50:01 -220.940117 51.584303 BFGS: 155 18:50:01 -222.218386 44.817841 BFGS: 156 18:50:01 -223.641986 31.579891 BFGS: 157 18:50:01 -225.007502 40.676692 BFGS: 158 18:50:01 -226.243519 59.275575 BFGS: 159 18:50:01 -227.364120 88.547177 BFGS: 160 18:50:01 -228.576949 99.064585 BFGS: 161 18:50:01 -229.659160 99.153025 BFGS: 162 18:50:01 -230.544665 327.543116 BFGS: 163 18:50:01 -231.575148 458.430088 BFGS: 164 18:50:01 -232.439847 613.448731 BFGS: 165 18:50:01 -233.167774 61.600504 BFGS: 166 18:50:01 -233.926477 72.230095 BFGS: 167 18:50:01 -234.658597 74.000925 BFGS: 168 18:50:01 -235.371146 69.034079 BFGS: 169 18:50:01 -235.977370 65.480565 BFGS: 170 18:50:02 -236.638561 55.405951 BFGS: 171 18:50:02 -237.322537 47.797284 BFGS: 172 18:50:02 -238.040847 57.022923 BFGS: 173 18:50:02 -238.707661 84.814133 BFGS: 174 18:50:02 -239.351768 134.533959 BFGS: 175 18:50:02 -240.016359 207.432529 BFGS: 176 18:50:02 -240.699343 260.987509 BFGS: 177 18:50:02 -241.390514 322.401900 BFGS: 178 18:50:02 -242.063785 366.189903 BFGS: 179 18:50:02 -242.666932 499.209521 BFGS: 180 18:50:02 -243.214750 356.818011 BFGS: 181 18:50:02 -243.860088 632.610124 BFGS: 182 18:50:02 -244.565400 737.365037 BFGS: 183 18:50:02 -245.337725 729.837917 BFGS: 184 18:50:02 -246.071654 788.152028 BFGS: 185 18:50:02 -246.657520 938.610562 BFGS: 186 18:50:03 -247.316277 1222.295894 BFGS: 187 18:50:03 -248.130031 1024.026032 BFGS: 188 18:50:03 -248.795142 1119.170130 BFGS: 189 18:50:03 -249.490060 938.791252 BFGS: 190 18:50:03 -250.087875 953.378335 BFGS: 191 18:50:03 -250.794067 889.490024 BFGS: 192 18:50:03 -251.500016 809.229739 BFGS: 193 18:50:03 -252.218136 610.616038 BFGS: 194 18:50:03 -252.901679 329.984863 BFGS: 195 18:50:03 -253.569780 389.154891 BFGS: 196 18:50:03 -254.221281 565.736015 BFGS: 197 18:50:03 -254.894606 612.497666 BFGS: 198 18:50:03 -255.507794 751.172161 BFGS: 199 18:50:03 -256.149715 712.673126 BFGS: 200 18:50:03 -256.798051 846.159607 BFGS: 201 18:50:03 -257.400325 598.568305 BFGS: 202 18:50:03 -258.060419 885.371607 BFGS: 203 18:50:04 -258.669117 853.540895 BFGS: 204 18:50:04 -259.237063 3921.064030 BFGS: 205 18:50:04 -259.778862 6081.012777 BFGS: 206 18:50:04 -260.270601 1844.157653 BFGS: 207 18:50:04 -260.638802 19344.614530 BFGS: 208 18:50:04 -260.241399 10283.341860 BFGS: 209 18:50:04 -260.461924 4856.693906 BFGS: 210 18:50:04 -261.030612 3022.466300 BFGS: 211 18:50:04 -257.150516 47014.306042 BFGS: 212 18:50:04 -261.829930 3243.714214 BFGS: 213 18:50:04 -262.797197 6952.602366 BFGS: 214 18:50:04 -263.386723 3344.206049 BFGS: 215 18:50:04 -263.906838 4185.617688 BFGS: 216 18:50:04 -264.532714 2078.863195 BFGS: 217 18:50:04 -264.997615 20691.710101 BFGS: 218 18:50:04 -265.392589 28798.022901 BFGS: 219 18:50:04 -265.688712 6660.012834 BFGS: 220 18:50:04 -266.163003 3917.462533 BFGS: 221 18:50:04 -266.659858 2653.674944 BFGS: 222 18:50:04 -267.167863 2841.909896 BFGS: 223 18:50:04 -267.661482 2758.364559 BFGS: 224 18:50:05 -268.069114 2673.200039 BFGS: 225 18:50:05 -268.502712 2104.248309 BFGS: 226 18:50:05 -268.802556 1879.418645 BFGS: 227 18:50:05 -269.209407 790.898933 BFGS: 228 18:50:05 -269.463354 763.949918 BFGS: 229 18:50:05 -269.760825 1215.722340 BFGS: 230 18:50:05 -270.063878 1618.279298 BFGS: 231 18:50:05 -270.329624 1871.312843 BFGS: 232 18:50:05 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9925 19:02:53 -318.513451 165065.624980 BFGS: 9926 19:02:54 -318.403992 162971.050093 BFGS: 9927 19:02:54 -318.475155 166924.240798 BFGS: 9928 19:02:54 -318.440074 170167.076240 BFGS: 9929 19:02:54 -318.505332 168971.801457 BFGS: 9930 19:02:54 -318.510032 170162.021257 BFGS: 9931 19:02:54 -318.519260 172997.308045 BFGS: 9932 19:02:54 -318.510236 165505.562031 BFGS: 9933 19:02:54 -318.437978 177019.949868 BFGS: 9934 19:02:54 -318.487243 172600.900947 BFGS: 9935 19:02:54 -318.504852 167430.106887 BFGS: 9936 19:02:54 -318.468519 168071.487632 BFGS: 9937 19:02:54 -318.471109 177123.558654 BFGS: 9938 19:02:55 -318.457651 170452.014773 BFGS: 9939 19:02:55 -318.352604 175617.167597 BFGS: 9940 19:02:55 -318.466427 167463.475873 BFGS: 9941 19:02:55 -318.503595 167225.362043 BFGS: 9942 19:02:55 -318.508537 165308.795730 BFGS: 9943 19:02:55 -318.527984 171219.683783 BFGS: 9944 19:02:55 -318.434329 179322.034915 BFGS: 9945 19:02:55 -318.415652 172169.185062 BFGS: 9946 19:02:55 -318.495289 169626.918857 BFGS: 9947 19:02:55 -318.334781 165317.139646 BFGS: 9948 19:02:55 -318.453958 166159.571873 BFGS: 9949 19:02:56 -318.503564 168230.702199 BFGS: 9950 19:02:56 -318.522162 173915.596932 BFGS: 9951 19:02:56 -318.517950 170864.413903 BFGS: 9952 19:02:56 -318.522845 172859.312587 BFGS: 9953 19:02:56 -318.524988 171085.459381 BFGS: 9954 19:02:56 -318.484776 172781.888027 BFGS: 9955 19:02:56 -318.506763 171347.388380 BFGS: 9956 19:02:56 -318.510885 170704.818748 BFGS: 9957 19:02:56 -318.512437 167187.549653 BFGS: 9958 19:02:56 -318.494324 167793.881704 BFGS: 9959 19:02:56 -318.402626 162657.796987 BFGS: 9960 19:02:56 -318.495144 169091.302636 BFGS: 9961 19:02:56 -318.505404 166486.648975 BFGS: 9962 19:02:57 -318.520847 167624.110370 BFGS: 9963 19:02:57 -318.524602 169280.402112 BFGS: 9964 19:02:57 -318.451273 168938.258911 BFGS: 9965 19:02:57 -318.445766 168203.592355 BFGS: 9966 19:02:57 -318.478800 169772.622449 BFGS: 9967 19:02:57 -318.431467 175940.205199 BFGS: 9968 19:02:57 -318.389038 171991.449721 BFGS: 9969 19:02:57 -318.297979 180061.632193 BFGS: 9970 19:02:57 -318.484010 168006.480067 BFGS: 9971 19:02:57 -318.274434 170141.176866 BFGS: 9972 19:02:57 -318.472898 169109.992460 BFGS: 9973 19:02:57 -318.517809 165680.686005 BFGS: 9974 19:02:57 -318.503133 165993.761611 BFGS: 9975 19:02:57 -318.487817 165121.703179 BFGS: 9976 19:02:58 -318.501223 166402.978704 BFGS: 9977 19:02:58 -318.521201 168781.104719 BFGS: 9978 19:02:58 -318.525035 170229.566435 BFGS: 9979 19:02:58 -318.528884 167944.719595 BFGS: 9980 19:02:58 -318.529217 170106.559756 BFGS: 9981 19:02:58 -318.529384 168280.678997 BFGS: 9982 19:02:58 -318.525695 168344.320520 BFGS: 9983 19:02:58 -318.529555 168681.183331 BFGS: 9984 19:02:58 -318.522951 168969.942274 BFGS: 9985 19:02:58 -318.525959 169305.608987 BFGS: 9986 19:02:58 -318.527201 167608.265409 BFGS: 9987 19:02:58 -318.517242 167563.529136 BFGS: 9988 19:02:58 -318.520250 167115.077253 BFGS: 9989 19:02:58 -318.525187 167434.921773 BFGS: 9990 19:02:59 -318.477890 162634.339562 BFGS: 9991 19:02:59 -318.463153 173079.728535 BFGS: 9992 19:02:59 -318.388762 163607.264869 BFGS: 9993 19:02:59 -318.424678 178406.004034 BFGS: 9994 19:02:59 -318.475633 169596.019378 BFGS: 9995 19:02:59 -318.458913 165912.047347 BFGS: 9996 19:02:59 -318.485269 164956.608417 BFGS: 9997 19:02:59 -318.490128 169729.497468 BFGS: 9998 19:02:59 -318.518179 164838.008474 BFGS: 9999 19:02:59 -318.504520 164379.422218 BFGS: 10000 19:02:59 -318.403780 175673.016922 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 181266.00802302806 eV/Angstrom Maximum stress component: 0.2700652512840852 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 = [[4.47111692e-01 9.73108326e-01 1.12927665e-01] [5.52888308e-01 2.68916742e-02 8.87072335e-01] [9.97883843e-01 7.98982729e-01 2.54686423e-01] [2.11615692e-03 2.01017271e-01 7.45313577e-01] [7.73126606e-01 5.67450358e-01 4.34487247e-01] [2.26873394e-01 4.32549642e-01 5.65512753e-01] [1.25585002e-02 4.21612788e-01 2.44513493e-01] [9.87441500e-01 5.78387212e-01 7.55486507e-01] [2.63453469e-01 2.64962502e-01 3.04291168e-01] [7.36546531e-01 7.35037498e-01 6.95708832e-01] [7.03441345e-01 9.72454755e-01 2.96252181e-01] [2.96558655e-01 2.75452447e-02 7.03747819e-01] [5.21200597e-01 8.28420629e-01 5.11440495e-01] [4.78799403e-01 1.71579371e-01 4.88559505e-01] [5.22767270e-06 8.01007966e-06 2.60486132e-06] [9.99994772e-01 9.99991990e-01 9.99997395e-01] [9.99995385e-01 9.99992896e-01 9.99997687e-01] [4.61529485e-06 7.10393412e-06 2.31313588e-06] [9.88414116e-01 7.05802601e-01 3.93465540e-01] [1.15858836e-02 2.94197399e-01 6.06534460e-01] [9.99994835e-01 9.99991988e-01 9.99997381e-01] [5.16522370e-06 8.01173592e-06 2.61878427e-06]] cellpar = Cell([[4.428262007370057, -1.2559004259222497, -0.3561238216752742], [-1.9618921756514658, 5.046459662471527, 1.4493612161077027], [0.7383960844286676, -4.178592717740484, 6.760898628628991]]) forces = [[ 4.33599204e-01 9.28966811e-01 2.68824948e-01] [-4.33599204e-01 -9.28966811e-01 -2.68824948e-01] [-1.38659300e+00 3.70734416e+00 -2.32377018e+00] [ 1.38659300e+00 -3.70734416e+00 2.32377018e+00] [-5.13531815e-01 2.33023177e+00 2.63628002e+00] [ 5.13531815e-01 -2.33023177e+00 -2.63628002e+00] [ 1.18755387e+00 -5.37681009e-01 -2.92765303e+00] [-1.18755387e+00 5.37681009e-01 2.92765303e+00] [ 3.81489727e+00 2.39933376e+00 -1.52273140e+00] [-3.81489727e+00 -2.39933376e+00 1.52273140e+00] [-4.08282297e-01 -7.01291367e-01 -2.71235706e+00] [ 4.08282297e-01 7.01291367e-01 2.71235706e+00] [ 9.71725141e-02 -1.83184562e+00 1.34809197e+00] [-9.71725141e-02 1.83184562e+00 -1.34809197e+00] [-1.36596720e+05 7.12690825e+04 -8.96689667e+04] [ 1.36596720e+05 -7.12690825e+04 8.96689667e+04] [ 4.44818637e+04 -1.55247216e+03 -2.25793237e+03] [-4.44818637e+04 1.55247216e+03 2.25793237e+03] [-1.77410598e-01 -4.33903017e+00 2.78486499e+00] [ 1.77410598e-01 4.33903017e+00 -2.78486499e+00] [-1.81266008e+05 7.26889870e+04 -8.72086243e+04] [ 1.81266008e+05 -7.26889870e+04 8.72086243e+04]] stress = [-0.10224927 -0.11446876 0.27006525 0.15231618 -0.22425076 -0.21672922] energy per atom = -14.472899089286408 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.