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 11:56:12 -76.948581 12.295712 BFGS: 1 11:56:12 -82.009354 12.825786 BFGS: 2 11:56:12 -86.413747 9.963158 BFGS: 3 11:56:12 -89.131571 6.395193 BFGS: 4 11:56:13 -90.161536 2.601643 BFGS: 5 11:56:13 -91.192371 2.491303 BFGS: 6 11:56:13 -92.064901 2.352889 BFGS: 7 11:56:13 -92.801906 2.261359 BFGS: 8 11:56:13 -93.419939 2.147456 BFGS: 9 11:56:13 -93.964065 1.984235 BFGS: 10 11:56:13 -94.452298 1.874405 BFGS: 11 11:56:13 -94.882955 1.774692 BFGS: 12 11:56:13 -95.271686 1.671285 BFGS: 13 11:56:13 -95.630729 1.582704 BFGS: 14 11:56:13 -95.968054 1.526509 BFGS: 15 11:56:13 -96.280189 1.475952 BFGS: 16 11:56:13 -96.571826 1.412978 BFGS: 17 11:56:13 -96.847928 1.333690 BFGS: 18 11:56:13 -97.110434 1.240840 BFGS: 19 11:56:13 -97.356289 1.154284 BFGS: 20 11:56:13 -97.584214 1.196045 BFGS: 21 11:56:13 -97.798222 1.307053 BFGS: 22 11:56:13 -98.000729 1.418817 BFGS: 23 11:56:13 -98.187918 1.498989 BFGS: 24 11:56:13 -98.366757 1.584381 BFGS: 25 11:56:13 -98.547635 1.665855 BFGS: 26 11:56:13 -98.735130 1.823905 BFGS: 27 11:56:13 -98.933137 2.043207 BFGS: 28 11:56:13 -99.198262 2.338805 BFGS: 29 11:56:13 -99.524845 2.409663 BFGS: 30 11:56:13 -99.846209 2.152232 BFGS: 31 11:56:13 -100.134728 1.677106 BFGS: 32 11:56:13 -100.412128 1.581521 BFGS: 33 11:56:13 -100.700818 1.518004 BFGS: 34 11:56:13 -100.986497 1.457899 BFGS: 35 11:56:13 -101.266856 1.396123 BFGS: 36 11:56:13 -101.537536 1.334965 BFGS: 37 11:56:13 -101.792681 1.225759 BFGS: 38 11:56:13 -102.025947 1.168194 BFGS: 39 11:56:13 -102.232516 1.131150 BFGS: 40 11:56:13 -102.416060 1.126940 BFGS: 41 11:56:13 -102.582955 1.122376 BFGS: 42 11:56:13 -102.740160 1.049553 BFGS: 43 11:56:13 -102.889286 0.920426 BFGS: 44 11:56:13 -103.036209 0.884488 BFGS: 45 11:56:13 -103.184635 1.026624 BFGS: 46 11:56:13 -103.334789 1.071692 BFGS: 47 11:56:13 -103.467504 1.051780 BFGS: 48 11:56:13 -103.591507 1.004924 BFGS: 49 11:56:13 -103.756697 1.347589 BFGS: 50 11:56:13 -103.977454 1.362917 BFGS: 51 11:56:13 -104.172894 1.358210 BFGS: 52 11:56:13 -104.364930 1.317997 BFGS: 53 11:56:13 -104.556777 1.203939 BFGS: 54 11:56:13 -104.758356 1.084550 BFGS: 55 11:56:13 -104.953766 0.924441 BFGS: 56 11:56:13 -105.105274 0.864985 BFGS: 57 11:56:13 -105.241442 0.856831 BFGS: 58 11:56:13 -105.354069 0.848368 BFGS: 59 11:56:13 -105.476134 0.732014 BFGS: 60 11:56:13 -105.638614 0.767080 BFGS: 61 11:56:13 -105.780255 0.766444 BFGS: 62 11:56:14 -105.905963 1.018327 BFGS: 63 11:56:14 -106.012478 1.034083 BFGS: 64 11:56:14 -106.106941 0.813837 BFGS: 65 11:56:14 -106.183137 0.566577 BFGS: 66 11:56:14 -106.228148 0.676829 BFGS: 67 11:56:14 -106.314164 0.653251 BFGS: 68 11:56:14 -106.371458 0.700848 BFGS: 69 11:56:14 -106.460497 0.757596 BFGS: 70 11:56:14 -106.535456 0.804267 BFGS: 71 11:56:14 -106.600184 0.840710 BFGS: 72 11:56:14 -106.657137 0.867357 BFGS: 73 11:56:14 -106.711723 0.885692 BFGS: 74 11:56:14 -106.765542 0.896022 BFGS: 75 11:56:14 -106.819421 0.898657 BFGS: 76 11:56:14 -106.873643 0.893955 BFGS: 77 11:56:14 -106.928513 0.882285 BFGS: 78 11:56:14 -106.984131 0.865034 BFGS: 79 11:56:14 -107.041729 0.861613 BFGS: 80 11:56:14 -107.098997 0.863227 BFGS: 81 11:56:14 -107.157354 0.858736 BFGS: 82 11:56:14 -107.218962 0.851624 BFGS: 83 11:56:14 -107.283281 0.851912 BFGS: 84 11:56:14 -107.346945 0.986980 BFGS: 85 11:56:14 -107.410847 1.087524 BFGS: 86 11:56:14 -107.473202 1.176012 BFGS: 87 11:56:14 -107.536661 1.249886 BFGS: 88 11:56:14 -107.601931 1.313696 BFGS: 89 11:56:14 -107.669097 1.368528 BFGS: 90 11:56:14 -107.736988 1.416254 BFGS: 91 11:56:14 -107.805480 1.456161 BFGS: 92 11:56:14 -107.875481 1.488338 BFGS: 93 11:56:14 -107.941008 1.515501 BFGS: 94 11:56:14 -108.010349 1.548395 BFGS: 95 11:56:14 -108.086913 1.578899 BFGS: 96 11:56:14 -108.169126 1.599038 BFGS: 97 11:56:14 -108.257381 1.597722 BFGS: 98 11:56:14 -108.352684 1.582934 BFGS: 99 11:56:14 -108.454964 1.552699 BFGS: 100 11:56:14 -108.564248 1.523970 BFGS: 101 11:56:14 -108.679855 1.488256 BFGS: 102 11:56:14 -108.800750 1.424425 BFGS: 103 11:56:14 -108.927106 1.347095 BFGS: 104 11:56:14 -109.058995 1.262269 BFGS: 105 11:56:14 -109.195010 1.167554 BFGS: 106 11:56:14 -109.332927 1.061713 BFGS: 107 11:56:14 -109.470756 0.946336 BFGS: 108 11:56:14 -109.606072 0.826232 BFGS: 109 11:56:14 -109.730745 0.714673 BFGS: 110 11:56:14 -109.843204 0.727757 BFGS: 111 11:56:14 -109.948721 0.737832 BFGS: 112 11:56:14 -110.047755 0.748180 BFGS: 113 11:56:14 -110.140546 0.752721 BFGS: 114 11:56:14 -110.228457 0.766609 BFGS: 115 11:56:14 -110.314857 0.781152 BFGS: 116 11:56:14 -110.400430 0.795098 BFGS: 117 11:56:14 -110.485272 0.807162 BFGS: 118 11:56:14 -110.569576 0.815846 BFGS: 119 11:56:14 -110.653325 0.819867 BFGS: 120 11:56:14 -110.737205 0.823532 BFGS: 121 11:56:14 -110.827388 0.857869 BFGS: 122 11:56:14 -110.901642 0.875093 BFGS: 123 11:56:14 -110.985309 0.885837 BFGS: 124 11:56:14 -111.064470 0.883497 BFGS: 125 11:56:14 -111.138287 0.869604 BFGS: 126 11:56:14 -111.209510 0.863994 BFGS: 127 11:56:14 -111.275857 0.902636 BFGS: 128 11:56:14 -111.341209 0.939666 BFGS: 129 11:56:14 -111.410630 0.972285 BFGS: 130 11:56:14 -111.480733 1.002326 BFGS: 131 11:56:14 -111.550102 1.032222 BFGS: 132 11:56:14 -111.641387 1.060291 BFGS: 133 11:56:14 -111.738062 1.088919 BFGS: 134 11:56:15 -111.841807 1.118120 BFGS: 135 11:56:15 -111.954197 1.147429 BFGS: 136 11:56:15 -112.077740 1.176761 BFGS: 137 11:56:15 -112.212008 1.204971 BFGS: 138 11:56:15 -112.354907 1.230084 BFGS: 139 11:56:15 -112.502696 1.250215 BFGS: 140 11:56:15 -112.657829 1.261882 BFGS: 141 11:56:15 -112.818514 1.264881 BFGS: 142 11:56:15 -112.979524 1.260765 BFGS: 143 11:56:15 -113.140058 1.283929 BFGS: 144 11:56:15 -113.296583 1.362836 BFGS: 145 11:56:15 -113.443868 1.452210 BFGS: 146 11:56:15 -113.608182 1.526293 BFGS: 147 11:56:15 -113.787306 1.577323 BFGS: 148 11:56:15 -113.957037 1.630392 BFGS: 149 11:56:15 -114.129043 1.667100 BFGS: 150 11:56:15 -114.294382 1.696738 BFGS: 151 11:56:15 -114.453852 1.718582 BFGS: 152 11:56:15 -114.606596 1.727271 BFGS: 153 11:56:15 -114.755230 1.734865 BFGS: 154 11:56:15 -114.903143 1.742885 BFGS: 155 11:56:15 -115.051738 1.745700 BFGS: 156 11:56:15 -115.201243 1.744323 BFGS: 157 11:56:15 -115.351551 1.745049 BFGS: 158 11:56:15 -115.503390 1.744827 BFGS: 159 11:56:15 -115.655692 1.805386 BFGS: 160 11:56:15 -115.808207 1.881620 BFGS: 161 11:56:15 -115.965034 1.949886 BFGS: 162 11:56:15 -116.124749 2.011979 BFGS: 163 11:56:15 -116.286888 2.066138 BFGS: 164 11:56:15 -116.451185 2.112486 BFGS: 165 11:56:15 -116.616201 2.134754 BFGS: 166 11:56:15 -116.778323 2.133228 BFGS: 167 11:56:15 -116.932302 2.130978 BFGS: 168 11:56:15 -117.074962 2.130861 BFGS: 169 11:56:15 -117.210020 2.132817 BFGS: 170 11:56:15 -117.401153 2.141246 BFGS: 171 11:56:15 -117.600417 2.132898 BFGS: 172 11:56:15 -117.820002 2.116416 BFGS: 173 11:56:15 -118.063024 2.117306 BFGS: 174 11:56:15 -118.347303 2.138464 BFGS: 175 11:56:15 -118.679306 2.164327 BFGS: 176 11:56:15 -119.057379 2.192102 BFGS: 177 11:56:15 -119.482901 2.222785 BFGS: 178 11:56:15 -119.947996 2.264077 BFGS: 179 11:56:15 -120.447485 2.306959 BFGS: 180 11:56:15 -120.972601 2.354493 BFGS: 181 11:56:15 -121.509409 2.398431 BFGS: 182 11:56:15 -122.067889 2.455970 BFGS: 183 11:56:15 -122.654642 2.516082 BFGS: 184 11:56:15 -123.217482 2.565980 BFGS: 185 11:56:15 -123.762581 2.648602 BFGS: 186 11:56:15 -124.315721 2.741962 BFGS: 187 11:56:15 -124.882671 2.802859 BFGS: 188 11:56:15 -125.448033 2.853197 BFGS: 189 11:56:15 -125.991127 2.907957 BFGS: 190 11:56:15 -126.547962 2.925785 BFGS: 191 11:56:15 -127.093567 2.941759 BFGS: 192 11:56:15 -127.657003 2.941425 BFGS: 193 11:56:15 -128.274592 2.930992 BFGS: 194 11:56:15 -128.941504 2.884398 BFGS: 195 11:56:15 -129.643774 2.849219 BFGS: 196 11:56:15 -130.384821 2.821007 BFGS: 197 11:56:15 -131.165864 2.774550 BFGS: 198 11:56:15 -131.955108 2.689855 BFGS: 199 11:56:15 -132.690431 2.590119 BFGS: 200 11:56:15 -133.333907 2.712466 BFGS: 201 11:56:15 -133.992802 2.796565 BFGS: 202 11:56:15 -134.609742 2.895455 BFGS: 203 11:56:15 -135.291610 2.945646 BFGS: 204 11:56:15 -135.875017 2.971728 BFGS: 205 11:56:15 -136.522211 2.913482 BFGS: 206 11:56:15 -137.092342 2.835287 BFGS: 207 11:56:15 -137.706564 2.783608 BFGS: 208 11:56:15 -138.236397 2.783670 BFGS: 209 11:56:15 -138.747284 2.746385 BFGS: 210 11:56:15 -139.200692 2.700214 BFGS: 211 11:56:15 -139.637277 2.640630 BFGS: 212 11:56:15 -140.052253 2.563822 BFGS: 213 11:56:15 -140.444120 2.483670 BFGS: 214 11:56:15 -140.830812 2.433845 BFGS: 215 11:56:15 -141.208110 2.406256 BFGS: 216 11:56:16 -141.610241 2.367626 BFGS: 217 11:56:16 -141.979448 2.335989 BFGS: 218 11:56:16 -142.411368 2.201764 BFGS: 219 11:56:16 -142.785049 2.198760 BFGS: 220 11:56:16 -143.153579 2.272326 BFGS: 221 11:56:16 -143.565014 3.631609 BFGS: 222 11:56:16 -143.985208 5.795158 BFGS: 223 11:56:16 -144.284440 5.093904 BFGS: 224 11:56:16 -144.572083 3.232718 BFGS: 225 11:56:16 -144.844401 4.115810 BFGS: 226 11:56:16 -145.107730 4.800149 BFGS: 227 11:56:16 -145.342082 5.312312 BFGS: 228 11:56:16 -145.573720 3.170667 BFGS: 229 11:56:16 -145.770431 1.514737 BFGS: 230 11:56:16 -145.934312 8.329597 BFGS: 231 11:56:16 -146.093009 12.896773 BFGS: 232 11:56:16 -146.240808 8.628690 BFGS: 233 11:56:16 -146.398236 31.347672 BFGS: 234 11:56:16 -146.585792 6.840433 BFGS: 235 11:56:16 -146.576832 241.027700 BFGS: 236 11:56:16 -146.700105 80.994770 BFGS: 237 11:56:16 -146.556327 76.678933 BFGS: 238 11:56:16 -146.843000 50.596511 BFGS: 239 11:56:16 -147.302071 59.103213 BFGS: 240 11:56:16 -147.637909 56.182576 BFGS: 241 11:56:16 -147.932715 51.577871 BFGS: 242 11:56:16 -148.222672 51.509328 BFGS: 243 11:56:16 -148.515194 52.538570 BFGS: 244 11:56:16 -148.799135 47.636992 BFGS: 245 11:56:16 -149.087805 36.560253 BFGS: 246 11:56:16 -149.399322 9.259801 BFGS: 247 11:56:16 -149.660162 63.462693 BFGS: 248 11:56:16 -149.929167 8.506484 BFGS: 249 11:56:16 -150.230687 6.080929 BFGS: 250 11:56:16 -150.490399 8.774600 BFGS: 251 11:56:16 -150.940471 7.105817 BFGS: 252 11:56:16 -151.386411 7.637238 BFGS: 253 11:56:16 -152.050628 23.137684 BFGS: 254 11:56:16 -152.727740 5.679077 BFGS: 255 11:56:16 -153.386654 16.396319 BFGS: 256 11:56:16 -154.052935 26.585316 BFGS: 257 11:56:16 -154.739299 29.708474 BFGS: 258 11:56:16 -155.459888 28.447816 BFGS: 259 11:56:16 -156.208486 25.782085 BFGS: 260 11:56:16 -156.972966 23.038194 BFGS: 261 11:56:16 -157.744326 20.559387 BFGS: 262 11:56:16 -158.509556 18.484102 BFGS: 263 11:56:16 -159.265887 16.745047 BFGS: 264 11:56:16 -160.006440 15.281499 BFGS: 265 11:56:16 -160.723387 14.009464 BFGS: 266 11:56:16 -161.460899 12.914452 BFGS: 267 11:56:16 -162.320496 11.988211 BFGS: 268 11:56:16 -162.692243 11.239200 BFGS: 269 11:56:16 -164.147050 14.058391 BFGS: 270 11:56:16 -164.872112 17.746220 BFGS: 271 11:56:16 -165.876092 14.442701 BFGS: 272 11:56:16 -166.456106 14.911925 BFGS: 273 11:56:16 -167.288724 10.931081 BFGS: 274 11:56:16 -168.089835 7.662941 BFGS: 275 11:56:16 -168.814313 7.043060 BFGS: 276 11:56:16 -169.537599 6.817760 BFGS: 277 11:56:16 -170.317776 6.799916 BFGS: 278 11:56:16 -171.199030 7.509878 BFGS: 279 11:56:16 -172.100731 8.011946 BFGS: 280 11:56:16 -172.994697 8.414408 BFGS: 281 11:56:16 -173.854106 8.625102 BFGS: 282 11:56:16 -174.708535 8.884571 BFGS: 283 11:56:16 -175.543936 8.897899 BFGS: 284 11:56:16 -176.408754 9.108577 BFGS: 285 11:56:16 -177.237861 9.032607 BFGS: 286 11:56:16 -178.061440 9.103241 BFGS: 287 11:56:16 -178.881941 9.040342 BFGS: 288 11:56:16 -179.712311 8.954891 BFGS: 289 11:56:16 -180.558484 8.793538 BFGS: 290 11:56:16 -181.422500 8.603221 BFGS: 291 11:56:16 -182.290376 8.385942 BFGS: 292 11:56:17 -183.190455 8.099736 BFGS: 293 11:56:17 -184.132716 7.730079 BFGS: 294 11:56:17 -185.092828 7.387862 BFGS: 295 11:56:17 -186.070721 7.035714 BFGS: 296 11:56:17 -187.051519 6.917806 BFGS: 297 11:56:17 -188.029580 7.099121 BFGS: 298 11:56:17 -188.994245 7.302051 BFGS: 299 11:56:17 -189.945006 7.515021 BFGS: 300 11:56:17 -190.925099 7.736636 BFGS: 301 11:56:17 -191.915260 7.974503 BFGS: 302 11:56:17 -192.951137 8.238478 BFGS: 303 11:56:17 -194.069455 8.555151 BFGS: 304 11:56:17 -195.209304 9.178589 BFGS: 305 11:56:17 -196.285904 9.781960 BFGS: 306 11:56:17 -197.377613 10.222001 BFGS: 307 11:56:17 -198.491240 10.554794 BFGS: 308 11:56:17 -199.615378 10.671803 BFGS: 309 11:56:17 -200.717053 10.346304 BFGS: 310 11:56:17 -201.709852 9.730712 BFGS: 311 11:56:17 -202.974940 9.768472 BFGS: 312 11:56:17 -204.308488 9.800326 BFGS: 313 11:56:17 -205.495696 9.851253 BFGS: 314 11:56:17 -206.601244 9.921345 BFGS: 315 11:56:17 -207.864350 10.033216 BFGS: 316 11:56:17 -209.190065 11.199243 BFGS: 317 11:56:17 -210.531671 12.255009 BFGS: 318 11:56:17 -211.838492 12.978630 BFGS: 319 11:56:17 -213.108871 13.327477 BFGS: 320 11:56:17 -214.351676 13.491709 BFGS: 321 11:56:17 -215.587272 13.619884 BFGS: 322 11:56:17 -216.830843 13.807262 BFGS: 323 11:56:17 -218.062427 14.029738 BFGS: 324 11:56:17 -219.340122 14.244496 BFGS: 325 11:56:17 -220.609475 14.447150 BFGS: 326 11:56:17 -221.900588 14.667519 BFGS: 327 11:56:17 -223.193038 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55582083.722482 BFGS: 1631 11:56:50 -540.149516 16159802.700058 BFGS: 1632 11:56:50 -540.171905 17522414.515593 BFGS: 1633 11:56:51 -540.174057 4497069.643000 BFGS: 1634 11:56:51 -540.152103 9514553.099253 BFGS: 1635 11:56:51 -540.055098 14144260.506507 BFGS: 1636 11:56:51 -540.032212 18593597.956163 BFGS: 1637 11:56:51 -540.169334 9575557.863186 BFGS: 1638 11:56:51 -540.200996 4798994.218641 BFGS: 1639 11:56:51 -540.045943 14432594.972079 BFGS: 1640 11:56:51 -540.184062 17246638.295872 BFGS: 1641 11:56:51 -540.206915 8680109.563153 BFGS: 1642 11:56:51 -540.182538 2147406.175572 BFGS: 1643 11:56:51 -540.159181 36120595.022885 BFGS: 1644 11:56:51 -540.067545 24106896.462208 BFGS: 1645 11:56:51 -540.129845 25413381.071623 BFGS: 1646 11:56:51 -540.174892 16881651.245648 BFGS: 1647 11:56:51 -540.044934 29193313.621074 BFGS: 1648 11:56:51 -540.116368 13194150.719477 BFGS: 1649 11:56:51 -540.185110 12815208.705071 BFGS: 1650 11:56:51 -540.140908 17999185.902455 BFGS: 1651 11:56:51 -539.275386 13322599.718716 BFGS: 1652 11:56:51 -539.352734 16147965.695585 BFGS: 1653 11:56:51 -539.975922 26897464.098865 BFGS: 1654 11:56:51 -540.154555 13054492.652854 BFGS: 1655 11:56:51 -540.176125 36645505.258335 BFGS: 1656 11:56:51 -540.168123 12118824.558069 BFGS: 1657 11:56:51 -539.814274 5030048.484535 BFGS: 1658 11:56:51 -540.068130 9117839.653543 BFGS: 1659 11:56:51 -540.132609 9516818.610555 BFGS: 1660 11:56:51 -540.159921 11281209.592482 BFGS: 1661 11:56:51 -540.138011 8783043.220030 BFGS: 1662 11:56:51 -540.123124 45608474.567526 BFGS: 1663 11:56:51 -540.186417 41916563.267335 BFGS: 1664 11:56:51 -540.209444 11541160.710428 BFGS: 1665 11:56:51 -540.221124 8425864.200154 BFGS: 1666 11:56:51 -540.191215 13553667.554171 BFGS: 1667 11:56:51 -540.207694 6565459.742775 BFGS: 1668 11:56:51 -540.226457 9698738.617429 BFGS: 1669 11:56:52 -540.154037 8121215.236767 BFGS: 1670 11:56:52 -540.154317 7270681.479507 BFGS: 1671 11:56:52 -540.199945 11219802.225294 BFGS: 1672 11:56:52 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11:56:53 -539.989241 12814098.701668 BFGS: 1715 11:56:53 -540.018258 39319984.346332 BFGS: 1716 11:56:53 -540.023992 32034370.563127 BFGS: 1717 11:56:53 -539.948383 14930831.615291 BFGS: 1718 11:56:53 -540.153999 10706418.661029 BFGS: 1719 11:56:53 -540.186662 6019155.107427 BFGS: 1720 11:56:53 -540.088398 5366165.035192 BFGS: 1721 11:56:53 -540.193627 7958825.646750 BFGS: 1722 11:56:53 -540.222476 5372295.037072 BFGS: 1723 11:56:53 -540.164256 14302710.316158 BFGS: 1724 11:56:53 -540.177479 3321605.070440 BFGS: 1725 11:56:53 -540.138813 22761520.512833 BFGS: 1726 11:56:53 -540.080616 85465892.287676 BFGS: 1727 11:56:53 -539.973513 65995140.789153 BFGS: 1728 11:56:53 -539.812022 54972035.226312 BFGS: 1729 11:56:53 -540.054479 11051760.968613 BFGS: 1730 11:56:53 -540.100301 22633770.603750 BFGS: 1731 11:56:53 -540.146429 55558156.155564 BFGS: 1732 11:56:53 -540.081302 22460138.198335 BFGS: 1733 11:56:53 -540.170333 24110081.686739 BFGS: 1734 11:56:53 -540.144210 16137237.577144 BFGS: 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11:56:55 -540.173748 13079638.536935 BFGS: 1820 11:56:55 -539.863658 21697044.033186 BFGS: 1821 11:56:55 -539.910756 33164751.788168 BFGS: 1822 11:56:55 -539.989692 27858915.724737 BFGS: 1823 11:56:55 -540.012238 10830602.768588 BFGS: 1824 11:56:55 -540.140066 3113294.193609 BFGS: 1825 11:56:55 -540.053736 8638741.185564 BFGS: 1826 11:56:55 -540.031747 1396730.179394 BFGS: 1827 11:56:55 -540.088008 25494206.014628 BFGS: 1828 11:56:55 -540.165466 26831837.741806 BFGS: 1829 11:56:55 -540.209291 17064675.333274 BFGS: 1830 11:56:55 -540.147709 8514184.299040 BFGS: 1831 11:56:55 -540.173103 5383254.197029 BFGS: 1832 11:56:55 -540.165142 2867371.929886 BFGS: 1833 11:56:55 -540.125238 24506891.161371 BFGS: 1834 11:56:55 -540.168458 10639388.665150 BFGS: 1835 11:56:55 -540.167046 12035311.394553 BFGS: 1836 11:56:55 -540.152235 10946901.258701 BFGS: 1837 11:56:55 -540.212119 5055905.192289 BFGS: 1838 11:56:55 -540.123537 9389180.595108 BFGS: 1839 11:56:55 -540.071313 4618585.461482 BFGS: 1840 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7756567.027893 BFGS: 2009 11:56:57 -540.172528 4209465.014888 BFGS: 2010 11:56:57 -540.210587 4334529.858897 BFGS: 2011 11:56:57 -540.216776 1458057.802218 BFGS: 2012 11:56:57 -540.117800 1782469.223361 BFGS: 2013 11:56:57 -540.159562 1997573.337164 BFGS: 2014 11:56:57 -540.153566 12495421.813107 BFGS: 2015 11:56:57 -540.187114 14252440.752973 BFGS: 2016 11:56:58 -539.966751 18203544.915138 BFGS: 2017 11:56:58 -539.972183 44367952.637664 BFGS: 2018 11:56:58 -540.082373 35693316.703047 BFGS: 2019 11:56:58 -540.122374 9607871.247983 BFGS: 2020 11:56:58 -540.125683 4872498.929907 BFGS: 2021 11:56:58 -540.156736 24322380.344925 BFGS: 2022 11:56:58 -540.022943 22951295.808801 BFGS: 2023 11:56:58 -540.004631 14956459.109008 BFGS: 2024 11:56:58 -539.977879 24675934.273209 BFGS: 2025 11:56:58 -540.016282 32960011.141840 BFGS: 2026 11:56:58 -540.049281 13549266.624434 BFGS: 2027 11:56:58 -540.075517 7767948.570292 BFGS: 2028 11:56:58 -540.115179 8571791.676572 BFGS: 2029 11:56:58 -540.139375 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2434936.436710 BFGS: 4211 11:57:51 -513.884997 2871933.610011 BFGS: 4212 11:57:51 -513.905277 1907495.623597 BFGS: 4213 11:57:51 -513.920723 2109818.305006 BFGS: 4214 11:57:51 -513.923546 2809868.143815 BFGS: 4215 11:57:51 -513.736754 846984.789713 BFGS: 4216 11:57:51 -513.895720 1912560.341903 BFGS: 4217 11:57:51 -513.944387 2290304.695128 BFGS: 4218 11:57:51 -513.938213 2492933.426215 BFGS: 4219 11:57:51 -512.921501 4441721.589378 BFGS: 4220 11:57:51 -511.863416 5127262.106730 BFGS: 4221 11:57:51 -513.422523 4895683.734991 BFGS: 4222 11:57:51 -512.938055 5280268.029032 BFGS: 4223 11:57:51 -513.662760 4872456.644058 BFGS: 4224 11:57:51 -512.756496 5187536.813001 BFGS: 4225 11:57:51 -513.095522 5142373.322594 BFGS: 4226 11:57:51 -513.498105 4962233.164977 BFGS: 4227 11:57:51 -513.640852 4902464.260862 BFGS: 4228 11:57:51 -512.810195 4257875.816772 BFGS: 4229 11:57:51 -513.694108 5294018.474792 BFGS: 4230 11:57:51 -513.390476 5970087.659131 BFGS: 4231 11:57:51 -513.658579 6039413.358572 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790971.916779 BFGS: 4296 11:57:52 -514.064029 625977.223204 BFGS: 4297 11:57:52 -513.994357 1837007.119361 BFGS: 4298 11:57:52 -514.068818 1566030.149895 BFGS: 4299 11:57:52 -514.035676 1157347.153100 BFGS: 4300 11:57:52 -513.983345 1824689.612814 BFGS: 4301 11:57:52 -511.036515 4951974.506939 BFGS: 4302 11:57:52 -511.728981 4602670.534397 BFGS: 4303 11:57:52 -513.339976 5087067.519697 BFGS: 4304 11:57:52 -513.778346 4021008.793904 BFGS: 4305 11:57:52 -514.154469 4052885.455400 BFGS: 4306 11:57:52 -514.157825 4375004.018579 BFGS: 4307 11:57:52 -514.184322 4200170.375773 BFGS: 4308 11:57:52 -514.218300 3784043.828061 BFGS: 4309 11:57:52 -514.231819 3920844.495960 BFGS: 4310 11:57:52 -513.805309 5302421.885425 BFGS: 4311 11:57:52 -514.270199 4029148.958653 BFGS: 4312 11:57:52 -514.259492 3691476.888505 BFGS: 4313 11:57:52 -514.279490 3807003.137413 BFGS: 4314 11:57:52 -514.284743 3754405.641084 BFGS: 4315 11:57:52 -514.127396 4517255.158418 BFGS: 4316 11:57:52 -513.902924 2806888.549463 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-511.551401 11515751.254112 BFGS: 4909 11:58:06 -511.589084 11001988.560461 BFGS: 4910 11:58:06 -511.599835 10830284.004274 BFGS: 4911 11:58:06 -511.607151 10701627.081992 BFGS: 4912 11:58:06 -511.578905 10729741.383325 BFGS: 4913 11:58:06 -511.625490 10089177.434634 BFGS: 4914 11:58:06 -511.641139 10350260.706318 BFGS: 4915 11:58:06 -511.661031 10817499.627857 BFGS: 4916 11:58:06 -511.672449 10239427.097655 BFGS: 4917 11:58:06 -511.704537 10404175.461221 BFGS: 4918 11:58:06 -511.703835 10813492.831672 BFGS: 4919 11:58:06 -511.723536 10172205.171795 BFGS: 4920 11:58:06 -511.730743 10311392.512958 BFGS: 4921 11:58:06 -511.751407 10451513.009963 BFGS: 4922 11:58:06 -511.761229 10072926.875243 BFGS: 4923 11:58:06 -511.760118 10229191.396269 BFGS: 4924 11:58:06 -511.761617 10189697.650765 BFGS: 4925 11:58:07 -511.776879 9793919.136120 BFGS: 4926 11:58:07 -511.782017 9720507.978034 BFGS: 4927 11:58:07 -511.781047 10013835.871443 BFGS: 4928 11:58:07 -511.798796 9659633.739160 BFGS: 4929 11:58:07 -511.767166 9079869.415227 BFGS: 4930 11:58:07 -511.705465 11121033.548591 BFGS: 4931 11:58:07 -511.723180 9937355.345513 BFGS: 4932 11:58:07 -511.817176 10241369.822596 BFGS: 4933 11:58:07 -511.849582 9794685.629372 BFGS: 4934 11:58:07 -511.896750 10361694.153822 BFGS: 4935 11:58:07 -511.912675 10439743.865962 BFGS: 4936 11:58:07 -511.931900 10467140.936801 BFGS: 4937 11:58:07 -511.957493 10960389.419792 BFGS: 4938 11:58:07 -511.968812 11663402.879697 BFGS: 4939 11:58:07 -511.907151 11262296.110936 BFGS: 4940 11:58:07 -511.892546 11825076.207362 BFGS: 4941 11:58:07 -511.990874 11931014.740974 BFGS: 4942 11:58:07 -511.141355 11498577.330860 BFGS: 4943 11:58:07 -511.870066 13143557.894757 BFGS: 4944 11:58:07 -510.849275 6673072.444549 BFGS: 4945 11:58:07 -510.837725 7565392.848722 BFGS: 4946 11:58:07 -510.308633 12802407.748684 BFGS: 4947 11:58:07 -510.555581 5228659.891263 BFGS: 4948 11:58:07 -510.591424 9155067.744075 BFGS: 4949 11:58:07 -510.709990 6622773.607555 BFGS: 4950 11:58:07 -510.957306 8060365.378353 BFGS: 4951 11:58:07 -511.125219 9073611.899048 BFGS: 4952 11:58:07 -511.210557 10077820.127349 BFGS: 4953 11:58:07 -511.176304 15039756.054145 BFGS: 4954 11:58:07 -511.033823 7838364.036512 BFGS: 4955 11:58:07 -511.312541 10767175.160985 BFGS: 4956 11:58:07 -511.469383 10690775.417163 BFGS: 4957 11:58:07 -511.590334 11088505.954211 BFGS: 4958 11:58:07 -511.696002 12183742.377547 BFGS: 4959 11:58:07 -511.771421 13020451.695114 BFGS: 4960 11:58:07 -511.875395 12952064.951109 BFGS: 4961 11:58:07 -511.855249 14373430.046102 BFGS: 4962 11:58:07 -511.548423 10432470.401028 BFGS: 4963 11:58:07 -511.766853 11676971.643635 BFGS: 4964 11:58:07 -511.822584 12688987.792839 BFGS: 4965 11:58:07 -511.849855 12395044.971969 BFGS: 4966 11:58:07 -511.877686 12487066.362096 BFGS: 4967 11:58:07 -511.889791 13080543.681687 BFGS: 4968 11:58:07 -511.919301 13106976.246016 BFGS: 4969 11:58:07 -511.911352 12620077.046540 BFGS: 4970 11:58:07 -511.363427 15537380.501729 BFGS: 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5400963.760785 BFGS: 5180 11:58:13 -513.569703 7252330.902101 BFGS: 5181 11:58:13 -513.602820 4820237.387315 BFGS: 5182 11:58:13 -513.618489 7607626.420904 BFGS: 5183 11:58:13 -513.583845 6651777.883119 BFGS: 5184 11:58:13 -513.542782 12521562.989272 BFGS: 5185 11:58:13 -513.534413 19550205.282862 BFGS: 5186 11:58:14 -513.603375 14759934.198812 BFGS: 5187 11:58:14 -513.671035 5143092.214100 BFGS: 5188 11:58:14 -513.675721 8078419.515647 BFGS: 5189 11:58:14 -513.644242 10403015.797740 BFGS: 5190 11:58:14 -513.227486 3360769.699148 BFGS: 5191 11:58:14 -511.906814 24220911.187996 BFGS: 5192 11:58:14 -512.991128 11452113.014491 BFGS: 5193 11:58:14 -513.331937 4277084.244633 BFGS: 5194 11:58:14 -513.173271 11656769.998315 BFGS: 5195 11:58:14 -512.717235 12038126.005123 BFGS: 5196 11:58:14 -513.165867 2895455.245622 BFGS: 5197 11:58:14 -513.289379 25838322.513178 BFGS: 5198 11:58:14 -512.490946 16587206.678948 BFGS: 5199 11:58:14 -512.365328 31155798.505389 BFGS: 5200 11:58:14 -513.073861 24643602.764810 BFGS: 5201 11:58:14 -509.161399 10337127.751842 BFGS: 5202 11:58:14 -509.664715 3007144.121121 BFGS: 5203 11:58:14 -510.226007 7506123.283586 BFGS: 5204 11:58:14 -510.579350 10564274.367765 BFGS: 5205 11:58:14 -511.090261 12824104.879116 BFGS: 5206 11:58:14 -512.116000 58095881.432629 BFGS: 5207 11:58:14 -512.417519 57272683.048182 BFGS: 5208 11:58:14 -512.287572 8207266.898997 BFGS: 5209 11:58:14 -512.815360 13775833.655985 BFGS: 5210 11:58:14 -513.054784 23244755.878645 BFGS: 5211 11:58:14 -512.594705 18153402.595785 BFGS: 5212 11:58:14 -512.148271 26672828.168392 BFGS: 5213 11:58:14 -509.965821 48151752.419169 BFGS: 5214 11:58:14 -510.664471 52325820.264192 BFGS: 5215 11:58:14 -512.605343 17444115.955866 BFGS: 5216 11:58:14 -510.784939 49130860.191698 BFGS: 5217 11:58:14 -512.935178 15418405.403046 BFGS: 5218 11:58:14 -512.526933 57377493.269751 BFGS: 5219 11:58:14 -512.840699 9308488.330281 BFGS: 5220 11:58:14 -512.910768 52975364.447480 BFGS: 5221 11:58:14 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837591.585363 BFGS: 6417 11:58:36 -514.564703 791203.767762 BFGS: 6418 11:58:36 -514.456316 644553.955378 BFGS: 6419 11:58:36 -514.439699 577944.603484 BFGS: 6420 11:58:36 -514.560508 643454.576040 BFGS: 6421 11:58:36 -514.568151 610133.985557 BFGS: 6422 11:58:36 -514.580294 573131.614018 BFGS: 6423 11:58:36 -514.175358 650473.920915 BFGS: 6424 11:58:36 -514.544114 514551.126838 BFGS: 6425 11:58:36 -514.551887 494790.081303 BFGS: 6426 11:58:36 -514.391005 594612.196069 BFGS: 6427 11:58:36 -514.550968 541645.480744 BFGS: 6428 11:58:36 -514.556175 534165.271322 BFGS: 6429 11:58:36 -514.573308 536275.126351 BFGS: 6430 11:58:36 -514.579416 531403.392324 BFGS: 6431 11:58:36 -514.580597 547471.726534 BFGS: 6432 11:58:36 -514.584318 540131.917809 BFGS: 6433 11:58:37 -514.463902 1024128.285273 BFGS: 6434 11:58:37 -514.552978 665943.904955 BFGS: 6435 11:58:37 -514.583307 644138.450440 BFGS: 6436 11:58:37 -514.523360 559789.572820 BFGS: 6437 11:58:37 -514.577643 655299.044593 BFGS: 6438 11:58:37 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16763.973734 BFGS: 8827 11:59:17 -523.694997 14963.307398 BFGS: 8828 11:59:17 -523.768404 14008.334693 BFGS: 8829 11:59:17 -523.877449 12671.063418 BFGS: 8830 11:59:17 -523.938568 10069.189162 BFGS: 8831 11:59:17 -524.007172 9061.813732 BFGS: 8832 11:59:17 -524.068110 8975.577772 BFGS: 8833 11:59:17 -524.144869 8603.345973 BFGS: 8834 11:59:17 -524.069707 6333.830856 BFGS: 8835 11:59:17 -522.076450 7408.877764 BFGS: 8836 11:59:17 -523.278335 7614.357573 BFGS: 8837 11:59:17 -512.526436 5639.840740 BFGS: 8838 11:59:17 -512.680148 5668.432999 BFGS: 8839 11:59:17 -512.796933 5706.830597 BFGS: 8840 11:59:17 -514.845338 5863.853345 BFGS: 8841 11:59:17 -518.491358 5393.437563 BFGS: 8842 11:59:17 -518.716174 5528.574581 BFGS: 8843 11:59:17 -519.173438 5887.989314 BFGS: 8844 11:59:17 -519.379451 6224.354217 BFGS: 8845 11:59:17 -520.584623 8105.476061 BFGS: 8846 11:59:17 -520.703820 8323.159807 BFGS: 8847 11:59:17 -521.068424 8733.018734 BFGS: 8848 11:59:17 -521.274074 8358.984053 BFGS: 8849 11:59:17 -521.536904 7891.988099 BFGS: 8850 11:59:17 -521.789498 7412.041486 BFGS: 8851 11:59:17 -522.170397 6475.659581 BFGS: 8852 11:59:17 -522.544769 5419.053579 BFGS: 8853 11:59:17 -523.063338 4460.469441 BFGS: 8854 11:59:17 -523.468174 3283.691406 BFGS: 8855 11:59:17 -523.445276 3120.568546 BFGS: 8856 11:59:17 -520.067361 2601.984503 BFGS: 8857 11:59:17 -521.292564 2493.432762 BFGS: 8858 11:59:17 -521.807388 3529.639866 BFGS: 8859 11:59:17 -521.983011 3505.559562 BFGS: 8860 11:59:17 -518.590528 2345.745773 BFGS: 8861 11:59:17 -520.419286 2418.980936 BFGS: 8862 11:59:17 -517.956996 3504.239169 BFGS: 8863 11:59:17 -518.077259 3453.247096 BFGS: 8864 11:59:18 -518.749909 3328.919066 BFGS: 8865 11:59:18 -521.363546 3033.863428 BFGS: 8866 11:59:18 -522.770278 2548.896985 BFGS: 8867 11:59:18 -523.208612 2396.928465 BFGS: 8868 11:59:18 -522.588703 2134.960526 BFGS: 8869 11:59:18 -523.446538 1797.939192 BFGS: 8870 11:59:18 -523.750806 1867.749068 BFGS: 8871 11:59:18 -523.797143 1842.028890 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1678.966400 BFGS: 8895 11:59:18 -523.900046 1875.249428 BFGS: 8896 11:59:18 -523.934650 1876.122083 BFGS: 8897 11:59:18 -523.600793 1766.369435 BFGS: 8898 11:59:18 -523.655338 1732.276666 BFGS: 8899 11:59:18 -523.922722 1723.077684 BFGS: 8900 11:59:18 -523.966632 1679.271617 BFGS: 8901 11:59:18 -520.060740 4332.937215 BFGS: 8902 11:59:18 -522.950589 1694.277375 BFGS: 8903 11:59:18 -523.349485 1466.177724 BFGS: 8904 11:59:18 -523.463407 1655.854783 BFGS: 8905 11:59:18 -523.523466 1684.784325 BFGS: 8906 11:59:18 -523.835314 1711.521377 BFGS: 8907 11:59:18 -523.732427 2012.255939 BFGS: 8908 11:59:18 -522.003488 1839.832867 BFGS: 8909 11:59:18 -522.440581 1834.244806 BFGS: 8910 11:59:19 -523.186605 1820.730203 BFGS: 8911 11:59:19 -522.204390 2646.004326 BFGS: 8912 11:59:19 -523.297634 2151.795749 BFGS: 8913 11:59:19 -523.771366 1769.337833 BFGS: 8914 11:59:19 -523.621867 1737.795749 BFGS: 8915 11:59:19 -523.720247 1735.136173 BFGS: 8916 11:59:19 -523.851253 1810.692352 BFGS: 8917 11:59:19 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-519.974483 81069.127740 BFGS: 9907 11:59:34 -521.751033 104792.994750 BFGS: 9908 11:59:34 -521.830980 100964.849341 BFGS: 9909 11:59:35 -521.828230 84040.927105 BFGS: 9910 11:59:35 -521.885762 86361.358783 BFGS: 9911 11:59:35 -521.791906 98948.949745 BFGS: 9912 11:59:35 -521.920406 103556.067865 BFGS: 9913 11:59:35 -521.950295 107820.211549 BFGS: 9914 11:59:35 -522.015125 103402.538980 BFGS: 9915 11:59:35 -522.068118 96164.766502 BFGS: 9916 11:59:35 -522.099381 89436.667141 BFGS: 9917 11:59:35 -522.092179 90912.260089 BFGS: 9918 11:59:35 -522.115101 90114.546420 BFGS: 9919 11:59:35 -522.118352 91133.344467 BFGS: 9920 11:59:35 -522.127024 91098.979734 BFGS: 9921 11:59:35 -522.114835 93203.037739 BFGS: 9922 11:59:35 -522.141946 90534.792490 BFGS: 9923 11:59:35 -522.134204 93164.368294 BFGS: 9924 11:59:35 -522.083730 89754.946285 BFGS: 9925 11:59:35 -520.548701 94969.231900 BFGS: 9926 11:59:35 -521.809732 84460.228538 BFGS: 9927 11:59:35 -521.693478 75567.183954 BFGS: 9928 11:59:35 -521.439555 87844.109021 BFGS: 9929 11:59:35 -521.874506 86679.087224 BFGS: 9930 11:59:35 -521.934008 121075.725864 BFGS: 9931 11:59:35 -521.575783 92657.780095 BFGS: 9932 11:59:35 -521.449974 89943.874535 BFGS: 9933 11:59:35 -517.623817 106551.924779 BFGS: 9934 11:59:35 -520.244489 85642.460071 BFGS: 9935 11:59:35 -521.733516 70783.839730 BFGS: 9936 11:59:35 -509.747385 750805.981976 BFGS: 9937 11:59:35 -516.973062 29839.509433 BFGS: 9938 11:59:35 -517.763139 30805.054899 BFGS: 9939 11:59:35 -520.655604 36233.576119 BFGS: 9940 11:59:35 -520.050764 54222.545256 BFGS: 9941 11:59:35 -520.844923 42006.026491 BFGS: 9942 11:59:35 -521.030337 41952.049177 BFGS: 9943 11:59:35 -521.117627 48453.742197 BFGS: 9944 11:59:35 -521.333812 48562.172329 BFGS: 9945 11:59:35 -521.403105 60385.004312 BFGS: 9946 11:59:35 -519.214344 66603.736589 BFGS: 9947 11:59:35 -521.615404 88753.665144 BFGS: 9948 11:59:35 -519.811929 69752.136066 BFGS: 9949 11:59:35 -521.127598 81748.001494 BFGS: 9950 11:59:35 -517.955439 137970.142517 BFGS: 9951 11:59:35 -520.359267 99372.660647 BFGS: 9952 11:59:35 -521.238121 94807.586174 BFGS: 9953 11:59:35 -521.246262 84905.457163 BFGS: 9954 11:59:35 -521.449618 86074.414753 BFGS: 9955 11:59:35 -521.550447 81635.105115 BFGS: 9956 11:59:35 -521.133677 75540.961898 BFGS: 9957 11:59:35 -521.174720 75636.336191 BFGS: 9958 11:59:35 -521.428018 81831.769845 BFGS: 9959 11:59:35 -520.241764 91387.942840 BFGS: 9960 11:59:35 -520.771566 82843.071940 BFGS: 9961 11:59:35 -519.292290 60172.046157 BFGS: 9962 11:59:35 -520.166936 92841.905616 BFGS: 9963 11:59:35 -519.876200 128910.789452 BFGS: 9964 11:59:35 -519.185393 34725.826952 BFGS: 9965 11:59:35 -519.463214 34168.926067 BFGS: 9966 11:59:35 -519.750554 48991.018365 BFGS: 9967 11:59:35 -518.574169 34756.238614 BFGS: 9968 11:59:35 -520.145446 62953.831912 BFGS: 9969 11:59:35 -519.757073 292594.524334 BFGS: 9970 11:59:35 -520.231187 283984.349694 BFGS: 9971 11:59:35 -520.316170 101226.565552 BFGS: 9972 11:59:35 -520.339780 55243.233623 BFGS: 9973 11:59:35 -520.359608 72407.481737 BFGS: 9974 11:59:35 -520.403102 46581.905069 BFGS: 9975 11:59:35 -520.427897 58386.304563 BFGS: 9976 11:59:35 -520.480991 55416.529612 BFGS: 9977 11:59:35 -520.289097 36485.584186 BFGS: 9978 11:59:35 -514.450396 10620.656016 BFGS: 9979 11:59:35 -509.741665 16934.371955 BFGS: 9980 11:59:35 -518.435182 463419.908351 BFGS: 9981 11:59:36 -509.011044 7447.851021 BFGS: 9982 11:59:36 -518.648677 28139.218260 BFGS: 9983 11:59:36 -512.457315 33934.717633 BFGS: 9984 11:59:36 -515.550204 58956.542379 BFGS: 9985 11:59:36 -517.394845 718217.641024 BFGS: 9986 11:59:36 -513.015217 16288.217174 BFGS: 9987 11:59:36 -515.359210 15612.954561 BFGS: 9988 11:59:36 -517.955464 17916.909918 BFGS: 9989 11:59:36 -518.688608 21713.949768 BFGS: 9990 11:59:36 -518.960542 20436.371543 BFGS: 9991 11:59:36 -519.204392 19805.673990 BFGS: 9992 11:59:36 -519.537693 21441.848824 BFGS: 9993 11:59:36 -519.714291 24934.760434 BFGS: 9994 11:59:36 -519.809672 27220.262059 BFGS: 9995 11:59:36 -517.307893 659440.043079 BFGS: 9996 11:59:36 -518.367805 32025.641786 BFGS: 9997 11:59:36 -513.576903 4930.566629 BFGS: 9998 11:59:36 -515.934181 3812.008428 BFGS: 9999 11:59:36 -516.746047 3140.851060 BFGS: 10000 11:59:36 -518.603690 4829.414404 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9105.735463876275 eV/Angstrom Maximum stress component: 0.9225367782613116 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 = [[1.60974032e-01 7.15691215e-01 9.26245147e-01] [8.39025968e-01 2.84308785e-01 7.37548535e-02] [1.65680209e-01 2.97343868e-01 9.11983872e-01] [8.34319791e-01 7.02656132e-01 8.80161276e-02] [4.96202918e-01 9.94143789e-01 8.07588172e-01] [5.03797082e-01 5.85621102e-03 1.92411828e-01] [8.50788074e-01 7.01852121e-01 6.74600992e-01] [1.49211926e-01 2.98147879e-01 3.25399008e-01] [7.06273408e-02 2.43009156e-03 6.56245623e-01] [9.29372659e-01 9.97569908e-01 3.43754377e-01] [8.44984153e-01 2.87904395e-01 6.60838527e-01] [1.55015847e-01 7.12095605e-01 3.39161473e-01] [5.93563228e-01 6.53617841e-01 4.63131460e-01] [4.06436772e-01 3.46382159e-01 5.36868540e-01] [5.00496323e-01 4.98383906e-01 9.99759277e-01] [4.99503677e-01 5.01616094e-01 2.40722595e-04] [4.99361852e-01 5.01235074e-01 9.99798824e-01] [5.00638148e-01 4.98764926e-01 2.01176134e-04] [5.00593067e-01 4.98395852e-01 9.99767770e-01] [4.99406933e-01 5.01604148e-01 2.32229748e-04] [4.99494019e-01 5.01644644e-01 2.41790816e-04] [5.00505981e-01 4.98355356e-01 9.99758209e-01]] cellpar = Cell([[6.4951469183117885, 0.6152934474147715, 0.48990141363477535], [-0.5285091069861824, 4.264790040229394, 1.8535159562060617], [1.0743213273316794, -1.7165818286985695, 4.1644956635124375]]) forces = [[ 3.71031001e-02 3.82436290e+00 1.12090638e+00] [-3.71031001e-02 -3.82436290e+00 -1.12090638e+00] [ 2.11811484e+00 -2.70659952e+00 3.15789223e+00] [-2.11811484e+00 2.70659952e+00 -3.15789223e+00] [-1.43023054e+00 6.26667160e+00 2.47738758e+00] [ 1.43023054e+00 -6.26667160e+00 -2.47738758e+00] [-3.99701345e-01 -2.06064366e+00 -3.97481816e+00] [ 3.99701345e-01 2.06064366e+00 3.97481816e+00] [-4.48500451e+00 -4.70094555e+00 3.05601564e+00] [ 4.48500451e+00 4.70094555e+00 -3.05601564e+00] [ 5.92893441e+00 7.19173312e-01 3.37418765e+00] [-5.92893441e+00 -7.19173312e-01 -3.37418765e+00] [ 2.73782458e+00 -2.54625794e+00 5.39217949e+00] [-2.73782458e+00 2.54625794e+00 -5.39217949e+00] [-1.21057072e+03 -2.71654424e+03 9.10573546e+03] [ 1.21057072e+03 2.71654424e+03 -9.10573546e+03] [ 8.53968638e+00 6.51702345e+02 4.02722034e+02] [-8.53968638e+00 -6.51702345e+02 -4.02722034e+02] [ 2.21924838e+03 -3.46069994e+03 -5.34016862e+03] [-2.21924838e+03 3.46069994e+03 5.34016862e+03] [ 1.19677673e+03 -6.86301730e+03 3.95674832e+03] [-1.19677673e+03 6.86301730e+03 -3.95674832e+03]] stress = [-0.13354742 0.92253678 0.07385998 0.30149513 0.12442554 0.07135598] energy per atom = -23.572894999829995 =============================================== ==== 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 11:59:37 -126.842573 3.177219 BFGS: 1 11:59:38 -128.190186 2.970961 BFGS: 2 11:59:38 -129.475428 2.779501 BFGS: 3 11:59:38 -130.573059 2.405736 BFGS: 4 11:59:38 -131.511107 2.162111 BFGS: 5 11:59:38 -132.286672 2.024722 BFGS: 6 11:59:38 -132.868019 1.915124 BFGS: 7 11:59:38 -133.304531 1.828193 BFGS: 8 11:59:38 -133.630595 1.745640 BFGS: 9 11:59:38 -133.876493 1.654866 BFGS: 10 11:59:38 -134.069213 1.579881 BFGS: 11 11:59:39 -134.227319 1.491980 BFGS: 12 11:59:39 -134.359321 1.389045 BFGS: 13 11:59:39 -134.475178 1.292579 BFGS: 14 11:59:39 -134.579025 1.186530 BFGS: 15 11:59:39 -134.674257 1.078981 BFGS: 16 11:59:39 -134.762909 0.969710 BFGS: 17 11:59:39 -134.845687 0.858359 BFGS: 18 11:59:39 -134.923220 0.748890 BFGS: 19 11:59:39 -134.994933 0.638448 BFGS: 20 11:59:39 -135.060037 0.605068 BFGS: 21 11:59:39 -135.117533 0.562864 BFGS: 22 11:59:39 -135.165399 0.481494 BFGS: 23 11:59:39 -135.202912 0.346071 BFGS: 24 11:59:39 -135.228024 0.277625 BFGS: 25 11:59:39 -135.239150 0.263093 BFGS: 26 11:59:39 -135.255547 0.292348 BFGS: 27 11:59:39 -135.273809 0.364536 BFGS: 28 11:59:39 -135.289478 0.473957 BFGS: 29 11:59:39 -135.314863 0.415198 BFGS: 30 11:59:39 -135.345952 1.007363 BFGS: 31 11:59:39 -135.382317 0.542464 BFGS: 32 11:59:39 -135.410200 0.645740 BFGS: 33 11:59:39 -135.439027 0.602825 BFGS: 34 11:59:39 -135.471938 0.336192 BFGS: 35 11:59:39 -135.500288 0.258400 BFGS: 36 11:59:39 -135.507814 0.175347 BFGS: 37 11:59:39 -135.517238 0.148841 BFGS: 38 11:59:39 -135.530651 0.183419 BFGS: 39 11:59:39 -135.536883 0.117250 BFGS: 40 11:59:39 -135.541555 0.130214 BFGS: 41 11:59:39 -135.546649 0.157266 BFGS: 42 11:59:39 -135.554784 0.215139 BFGS: 43 11:59:39 -135.562950 0.259150 BFGS: 44 11:59:39 -135.571411 0.292288 BFGS: 45 11:59:39 -135.580353 0.318611 BFGS: 46 11:59:39 -135.590191 0.394750 BFGS: 47 11:59:39 -135.604096 0.495157 BFGS: 48 11:59:39 -135.624458 0.610858 BFGS: 49 11:59:39 -135.659264 1.401159 BFGS: 50 11:59:39 -135.693148 1.917963 BFGS: 51 11:59:39 -135.729618 2.186629 BFGS: 52 11:59:39 -135.769539 2.269809 BFGS: 53 11:59:39 -135.809425 2.265863 BFGS: 54 11:59:39 -135.848415 2.171875 BFGS: 55 11:59:39 -135.889952 1.948949 BFGS: 56 11:59:39 -135.937357 1.632984 BFGS: 57 11:59:39 -135.986033 1.327764 BFGS: 58 11:59:39 -136.041256 1.559936 BFGS: 59 11:59:39 -136.104285 1.743150 BFGS: 60 11:59:39 -136.172210 1.865397 BFGS: 61 11:59:39 -136.247604 1.895527 BFGS: 62 11:59:39 -136.334679 1.853499 BFGS: 63 11:59:39 -136.421363 1.829017 BFGS: 64 11:59:39 -136.509958 1.774735 BFGS: 65 11:59:39 -136.601369 1.797459 BFGS: 66 11:59:39 -136.697643 2.013119 BFGS: 67 11:59:39 -136.793163 2.217981 BFGS: 68 11:59:39 -136.909212 2.543336 BFGS: 69 11:59:39 -137.025841 2.823884 BFGS: 70 11:59:39 -137.142554 3.037292 BFGS: 71 11:59:39 -137.271470 3.214881 BFGS: 72 11:59:39 -137.407012 3.353105 BFGS: 73 11:59:39 -137.553552 3.449011 BFGS: 74 11:59:39 -137.711522 3.490936 BFGS: 75 11:59:39 -137.876616 3.491488 BFGS: 76 11:59:39 -138.060935 3.408676 BFGS: 77 11:59:40 -138.216319 3.287077 BFGS: 78 11:59:40 -138.390191 3.036503 BFGS: 79 11:59:40 -138.548125 2.839657 BFGS: 80 11:59:40 -138.772427 2.764757 BFGS: 81 11:59:40 -138.948328 2.628820 BFGS: 82 11:59:40 -139.165403 2.503240 BFGS: 83 11:59:40 -139.329099 2.356665 BFGS: 84 11:59:40 -139.518929 2.272550 BFGS: 85 11:59:40 -139.718143 2.140286 BFGS: 86 11:59:40 -139.908852 1.979649 BFGS: 87 11:59:40 -140.083535 1.889987 BFGS: 88 11:59:40 -140.261066 1.980949 BFGS: 89 11:59:40 -140.444642 2.059063 BFGS: 90 11:59:40 -140.628010 2.154163 BFGS: 91 11:59:40 -140.838796 2.232552 BFGS: 92 11:59:40 -141.045429 2.312870 BFGS: 93 11:59:40 -141.257900 2.385198 BFGS: 94 11:59:40 -141.474405 2.478643 BFGS: 95 11:59:40 -141.747723 2.686700 BFGS: 96 11:59:40 -142.048175 2.574568 BFGS: 97 11:59:40 -142.299527 2.455811 BFGS: 98 11:59:40 -142.527515 2.395967 BFGS: 99 11:59:40 -142.752318 2.326831 BFGS: 100 11:59:40 -142.970870 2.379714 BFGS: 101 11:59:40 -143.176296 2.518166 BFGS: 102 11:59:40 -143.391276 2.650864 BFGS: 103 11:59:40 -143.620441 2.724699 BFGS: 104 11:59:41 -143.852563 2.918440 BFGS: 105 11:59:41 -144.077440 3.117340 BFGS: 106 11:59:41 -144.337069 3.325739 BFGS: 107 11:59:41 -144.623259 3.506315 BFGS: 108 11:59:41 -144.937996 3.704170 BFGS: 109 11:59:41 -145.307461 3.920765 BFGS: 110 11:59:41 -145.746599 4.117627 BFGS: 111 11:59:41 -146.161983 4.288870 BFGS: 112 11:59:41 -146.600769 4.540059 BFGS: 113 11:59:41 -147.145437 6.143337 BFGS: 114 11:59:41 -147.921060 5.204249 BFGS: 115 11:59:41 -148.767922 5.284296 BFGS: 116 11:59:41 -149.686644 5.298184 BFGS: 117 11:59:41 -150.463685 5.409535 BFGS: 118 11:59:41 -151.432948 5.295070 BFGS: 119 11:59:41 -152.460226 5.132560 BFGS: 120 11:59:41 -153.469748 4.900376 BFGS: 121 11:59:41 -154.446353 4.690416 BFGS: 122 11:59:41 -155.351289 4.581857 BFGS: 123 11:59:41 -156.146309 12.106723 BFGS: 124 11:59:41 -156.732749 47.692706 BFGS: 125 11:59:41 -157.128148 4.410237 BFGS: 126 11:59:41 -157.743133 8.964221 BFGS: 127 11:59:41 -158.270368 6.747786 BFGS: 128 11:59:41 -158.905038 6.473944 BFGS: 129 11:59:41 -159.855620 6.655966 BFGS: 130 11:59:41 -160.816594 7.455154 BFGS: 131 11:59:41 -161.702648 9.633741 BFGS: 132 11:59:41 -162.520969 11.835465 BFGS: 133 11:59:41 -163.409778 14.290976 BFGS: 134 11:59:41 -164.134648 16.866119 BFGS: 135 11:59:41 -164.969259 19.016568 BFGS: 136 11:59:41 -165.866014 19.557151 BFGS: 137 11:59:41 -167.596687 32.187214 BFGS: 138 11:59:41 -168.440336 42.660561 BFGS: 139 11:59:41 -169.292773 28.080746 BFGS: 140 11:59:41 -170.012450 26.503392 BFGS: 141 11:59:41 -170.836392 13.354619 BFGS: 142 11:59:41 -171.349850 18.887017 BFGS: 143 11:59:41 -171.813805 23.536672 BFGS: 144 11:59:41 -172.303604 26.903468 BFGS: 145 11:59:41 -172.762669 31.512160 BFGS: 146 11:59:41 -173.228497 33.629239 BFGS: 147 11:59:41 -173.678016 40.584054 BFGS: 148 11:59:41 -174.134669 42.204451 BFGS: 149 11:59:41 -174.589252 49.282908 BFGS: 150 11:59:41 -175.033017 47.242683 BFGS: 151 11:59:41 -175.493947 48.283514 BFGS: 152 11:59:41 -175.944382 63.468161 BFGS: 153 11:59:41 -176.399321 48.955277 BFGS: 154 11:59:41 -176.860536 62.081047 BFGS: 155 11:59:41 -177.319776 65.079722 BFGS: 156 11:59:41 -177.411238 5824.830849 BFGS: 157 11:59:41 -177.792539 4438.069108 BFGS: 158 11:59:41 -178.177107 1361.244368 BFGS: 159 11:59:41 -177.314391 6203.003967 BFGS: 160 11:59:41 -178.456084 4739.144721 BFGS: 161 11:59:41 -179.144113 931.901789 BFGS: 162 11:59:41 -179.511569 758.212737 BFGS: 163 11:59:41 -179.872693 615.985549 BFGS: 164 11:59:41 -180.194273 506.830538 BFGS: 165 11:59:41 -180.533554 413.161251 BFGS: 166 11:59:41 -180.868551 343.307256 BFGS: 167 11:59:41 -181.190829 297.671321 BFGS: 168 11:59:41 -181.513549 281.138811 BFGS: 169 11:59:41 -181.831247 286.579509 BFGS: 170 11:59:41 -182.141156 299.845448 BFGS: 171 11:59:41 -182.439931 320.850004 BFGS: 172 11:59:41 -182.726478 352.509696 BFGS: 173 11:59:41 -183.019205 364.657770 BFGS: 174 11:59:41 -183.285044 467.434800 BFGS: 175 11:59:41 -182.772169 5037.672894 BFGS: 176 11:59:41 -183.083973 2116.145470 BFGS: 177 11:59:41 -183.749653 502.243975 BFGS: 178 11:59:41 -184.472302 553.563617 BFGS: 179 11:59:41 -184.816080 536.366940 BFGS: 180 11:59:41 -185.156592 518.100311 BFGS: 181 11:59:41 -185.467436 501.594661 BFGS: 182 11:59:41 -185.753784 487.202645 BFGS: 183 11:59:41 -186.028244 472.370923 BFGS: 184 11:59:41 -186.293458 457.977704 BFGS: 185 11:59:41 -186.558775 442.908082 BFGS: 186 11:59:41 -186.826006 426.891135 BFGS: 187 11:59:41 -187.100041 410.014187 BFGS: 188 11:59:41 -187.377538 392.423469 BFGS: 189 11:59:41 -187.645082 375.776307 BFGS: 190 11:59:42 -187.900787 360.648171 BFGS: 191 11:59:42 -188.149753 346.908479 BFGS: 192 11:59:42 -188.396409 334.251129 BFGS: 193 11:59:42 -188.640648 322.429391 BFGS: 194 11:59:42 -188.883974 311.330544 BFGS: 195 11:59:42 -189.126759 300.887772 BFGS: 196 11:59:42 -189.384692 290.457290 BFGS: 197 11:59:42 -189.655954 278.990304 BFGS: 198 11:59:42 -189.930161 267.162301 BFGS: 199 11:59:42 -190.200804 254.983088 BFGS: 200 11:59:42 -190.472198 244.548560 BFGS: 201 11:59:42 -190.779233 234.951304 BFGS: 202 11:59:42 -191.197709 220.204626 BFGS: 203 11:59:42 -191.685855 212.170488 BFGS: 204 11:59:42 -192.256646 202.556436 BFGS: 205 11:59:42 -192.713172 191.914949 BFGS: 206 11:59:42 -193.088685 184.367562 BFGS: 207 11:59:42 -193.406529 182.749309 BFGS: 208 11:59:42 -193.762797 181.772220 BFGS: 209 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12:00:34 -468.804667 99818.717969 BFGS: 1858 12:00:34 -468.745922 125124.578247 BFGS: 1859 12:00:34 -468.744426 146835.942004 BFGS: 1860 12:00:34 -468.771665 115085.766482 BFGS: 1861 12:00:34 -468.774322 150889.020222 BFGS: 1862 12:00:34 -468.785680 99111.775752 BFGS: 1863 12:00:34 -468.735727 51704.390424 BFGS: 1864 12:00:34 -468.798252 63522.204459 BFGS: 1865 12:00:34 -468.817757 143600.074486 BFGS: 1866 12:00:34 -468.786084 61654.213752 BFGS: 1867 12:00:34 -468.810693 99704.025363 BFGS: 1868 12:00:34 -468.738455 143231.825759 BFGS: 1869 12:00:34 -468.788470 122040.112531 BFGS: 1870 12:00:34 -468.811240 108586.554043 BFGS: 1871 12:00:34 -468.807644 132646.590363 BFGS: 1872 12:00:34 -468.686517 2426654.926390 BFGS: 1873 12:00:34 -468.717381 255831.283438 BFGS: 1874 12:00:34 -468.798091 103288.190728 BFGS: 1875 12:00:34 -468.809975 137874.307653 BFGS: 1876 12:00:34 -468.817631 124644.530172 BFGS: 1877 12:00:34 -468.817623 106565.182783 BFGS: 1878 12:00:34 -468.813250 129016.920527 BFGS: 1879 12:00:34 -468.808973 120436.920387 BFGS: 1880 12:00:34 -468.815458 120627.307843 BFGS: 1881 12:00:34 -468.817704 110233.810548 BFGS: 1882 12:00:34 -468.819215 115492.554553 BFGS: 1883 12:00:34 -468.819330 114042.513754 BFGS: 1884 12:00:34 -468.818994 111705.517779 BFGS: 1885 12:00:34 -468.817072 119206.265706 BFGS: 1886 12:00:34 -468.804258 119318.499657 BFGS: 1887 12:00:34 -468.815462 110652.690550 BFGS: 1888 12:00:34 -468.816782 111602.047846 BFGS: 1889 12:00:34 -468.811115 131988.923122 BFGS: 1890 12:00:34 -468.771842 427884.600985 BFGS: 1891 12:00:34 -468.795469 184614.165916 BFGS: 1892 12:00:34 -468.793613 105883.786024 BFGS: 1893 12:00:34 -468.799280 151418.012541 BFGS: 1894 12:00:34 -468.793115 146022.244158 BFGS: 1895 12:00:34 -468.762565 116306.281676 BFGS: 1896 12:00:34 -468.799210 92589.902441 BFGS: 1897 12:00:34 -468.817764 98120.277056 BFGS: 1898 12:00:34 -468.793163 139593.811821 BFGS: 1899 12:00:34 -468.804632 89368.204139 BFGS: 1900 12:00:34 -468.808578 149126.572115 BFGS: 1901 12:00:34 -468.796763 131952.573159 BFGS: 1902 12:00:34 -468.750811 67769.165326 BFGS: 1903 12:00:34 -468.791815 120919.185997 BFGS: 1904 12:00:34 -468.816678 120156.964320 BFGS: 1905 12:00:34 -468.818557 116566.779242 BFGS: 1906 12:00:34 -468.819321 111259.274285 BFGS: 1907 12:00:34 -468.819296 112573.135682 BFGS: 1908 12:00:34 -468.818354 113494.395348 BFGS: 1909 12:00:34 -468.817389 124317.213787 BFGS: 1910 12:00:34 -468.817517 116983.937890 BFGS: 1911 12:00:34 -468.779356 129060.237716 BFGS: 1912 12:00:34 -468.806291 149427.105314 BFGS: 1913 12:00:34 -468.734735 96137.788470 BFGS: 1914 12:00:34 -468.780800 133590.194558 BFGS: 1915 12:00:34 -468.766552 138132.529534 BFGS: 1916 12:00:34 -468.779174 152031.707624 BFGS: 1917 12:00:34 -468.794024 131859.820679 BFGS: 1918 12:00:34 -468.803342 134931.961598 BFGS: 1919 12:00:34 -468.762078 148078.840659 BFGS: 1920 12:00:35 -468.702807 65103.281035 BFGS: 1921 12:00:35 -468.797858 116055.922091 BFGS: 1922 12:00:35 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-468.815829 116285.408084 BFGS: 1988 12:00:35 -468.815323 95354.690203 BFGS: 1989 12:00:35 -468.807076 114238.812033 BFGS: 1990 12:00:35 -468.818524 120326.241235 BFGS: 1991 12:00:35 -468.819354 93255.817505 BFGS: 1992 12:00:35 -468.819153 102847.387927 BFGS: 1993 12:00:35 -468.819199 111597.068608 BFGS: 1994 12:00:35 -468.819406 105129.389724 BFGS: 1995 12:00:35 -468.819433 109960.995133 BFGS: 1996 12:00:35 -468.819422 107323.058112 BFGS: 1997 12:00:35 -468.819447 106825.092643 BFGS: 1998 12:00:35 -468.819458 110375.983105 BFGS: 1999 12:00:35 -468.819439 109459.214018 BFGS: 2000 12:00:35 -468.819456 108997.322130 BFGS: 2001 12:00:35 -468.819455 108118.740778 BFGS: 2002 12:00:35 -468.819464 110196.851026 BFGS: 2003 12:00:35 -468.819229 105838.402025 BFGS: 2004 12:00:35 -468.819452 111237.473074 BFGS: 2005 12:00:35 -468.819383 110714.565250 BFGS: 2006 12:00:35 -468.816473 92719.915226 BFGS: 2007 12:00:35 -468.818607 113156.171664 BFGS: 2008 12:00:35 -468.817178 92288.503169 BFGS: 2009 12:00:36 -468.818813 114860.504894 BFGS: 2010 12:00:36 -468.819334 112305.105880 BFGS: 2011 12:00:36 -468.819280 112564.212784 BFGS: 2012 12:00:36 -468.819384 112433.314879 BFGS: 2013 12:00:36 -468.819265 113536.094672 BFGS: 2014 12:00:36 -468.819291 108116.717791 BFGS: 2015 12:00:36 -468.815752 125809.657516 BFGS: 2016 12:00:36 -468.817351 110208.410605 BFGS: 2017 12:00:36 -468.818511 107066.856066 BFGS: 2018 12:00:36 -468.797766 71693.733002 BFGS: 2019 12:00:36 -468.790172 142619.518890 BFGS: 2020 12:00:36 -468.781141 169999.584604 BFGS: 2021 12:00:36 -468.809892 126691.418973 BFGS: 2022 12:00:36 -468.815057 110510.724381 BFGS: 2023 12:00:36 -468.805846 164645.770040 BFGS: 2024 12:00:36 -468.807872 100222.833795 BFGS: 2025 12:00:36 -468.803539 109540.827938 BFGS: 2026 12:00:36 -468.813002 131756.568681 BFGS: 2027 12:00:36 -468.768904 103908.871681 BFGS: 2028 12:00:36 -468.771517 195722.276947 BFGS: 2029 12:00:36 -468.796719 120054.757873 BFGS: 2030 12:00:36 -468.798209 153446.473192 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12:01:45 -468.824087 147066.613684 BFGS: 5620 12:01:45 -468.798854 124113.848118 BFGS: 5621 12:01:45 -468.833103 148707.336828 BFGS: 5622 12:01:45 -468.818963 134348.823078 BFGS: 5623 12:01:45 -468.682737 104386.592607 BFGS: 5624 12:01:45 -468.781381 125036.516269 BFGS: 5625 12:01:45 -468.819521 90205.007388 BFGS: 5626 12:01:45 -468.601814 149513.225924 BFGS: 5627 12:01:45 -468.652802 162031.591998 BFGS: 5628 12:01:45 -468.721265 159580.921429 BFGS: 5629 12:01:45 -468.778773 129040.408668 BFGS: 5630 12:01:45 -468.786206 149583.628887 BFGS: 5631 12:01:45 -468.782645 108375.833944 BFGS: 5632 12:01:45 -468.672508 72503.640876 BFGS: 5633 12:01:45 -468.707321 235141.580596 BFGS: 5634 12:01:45 -468.747644 118409.950009 BFGS: 5635 12:01:45 -468.819154 90053.559092 BFGS: 5636 12:01:45 -468.833694 149048.028933 BFGS: 5637 12:01:45 -468.819995 158464.074381 BFGS: 5638 12:01:45 -468.838151 133710.024965 BFGS: 5639 12:01:45 -468.838747 138784.323679 BFGS: 5640 12:01:45 -468.839438 129024.136420 BFGS: 5641 12:01:45 -468.807330 135266.100012 BFGS: 5642 12:01:45 -468.783744 118706.214704 BFGS: 5643 12:01:45 -468.751786 183296.794237 BFGS: 5644 12:01:45 -468.827496 152112.517126 BFGS: 5645 12:01:45 -468.833041 124783.995513 BFGS: 5646 12:01:45 -468.836789 133431.569904 BFGS: 5647 12:01:45 -468.842025 121711.869381 BFGS: 5648 12:01:46 -468.842336 115149.075024 BFGS: 5649 12:01:46 -468.842191 112482.841041 BFGS: 5650 12:01:46 -468.834747 89904.757357 BFGS: 5651 12:01:46 -468.790680 168115.803375 BFGS: 5652 12:01:46 -468.813649 93429.691712 BFGS: 5653 12:01:46 -468.804413 211665.286334 BFGS: 5654 12:01:46 -468.766019 81503.503665 BFGS: 5655 12:01:46 -468.764761 181661.206636 BFGS: 5656 12:01:46 -468.773660 161476.358981 BFGS: 5657 12:01:46 -468.685696 67434.056233 BFGS: 5658 12:01:46 -468.769705 94343.850170 BFGS: 5659 12:01:46 -468.816364 60770.386315 BFGS: 5660 12:01:46 -468.735319 240519.558305 BFGS: 5661 12:01:46 -468.837350 141261.658714 BFGS: 5662 12:01:46 -468.812781 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12:01:46 -468.693233 230209.565642 BFGS: 5707 12:01:46 -468.591352 143694.614226 BFGS: 5708 12:01:46 -468.703840 101311.447400 BFGS: 5709 12:01:46 -468.756581 139431.068932 BFGS: 5710 12:01:46 -468.752609 263488.103416 BFGS: 5711 12:01:46 -468.767370 122484.253706 BFGS: 5712 12:01:46 -468.798422 159456.917957 BFGS: 5713 12:01:46 -468.730830 88683.490719 BFGS: 5714 12:01:46 -468.769819 135608.495381 BFGS: 5715 12:01:46 -468.786432 195533.972622 BFGS: 5716 12:01:46 -468.813975 167397.530496 BFGS: 5717 12:01:46 -468.836127 135937.485507 BFGS: 5718 12:01:46 -468.838714 117467.053776 BFGS: 5719 12:01:46 -468.835068 103603.815959 BFGS: 5720 12:01:46 -468.792359 88618.464441 BFGS: 5721 12:01:47 -468.797880 58295.111939 BFGS: 5722 12:01:47 -468.821830 159494.061412 BFGS: 5723 12:01:47 -468.778712 147168.418459 BFGS: 5724 12:01:47 -468.718302 94285.333875 BFGS: 5725 12:01:47 -468.806056 190124.974410 BFGS: 5726 12:01:47 -468.763106 101170.789102 BFGS: 5727 12:01:47 -468.756322 110245.363554 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141887.618119 BFGS: 5946 12:01:54 -468.757194 244718.202463 BFGS: 5947 12:01:54 -468.697055 124429.089039 BFGS: 5948 12:01:54 -468.726203 165987.809151 BFGS: 5949 12:01:54 -468.795260 101300.154386 BFGS: 5950 12:01:54 -468.813133 124068.827066 BFGS: 5951 12:01:54 -468.809634 147731.052453 BFGS: 5952 12:01:54 -468.666610 101726.442401 BFGS: 5953 12:01:54 -468.791462 80558.993450 BFGS: 5954 12:01:54 -468.804680 146712.575934 BFGS: 5955 12:01:55 -468.835828 124634.947024 BFGS: 5956 12:01:55 -468.842109 128837.339421 BFGS: 5957 12:01:55 -468.726456 168526.182371 BFGS: 5958 12:01:55 -468.623221 125436.754425 BFGS: 5959 12:01:55 -468.800663 163075.649199 BFGS: 5960 12:01:55 -468.806805 197175.198836 BFGS: 5961 12:01:55 -468.828342 135056.539440 BFGS: 5962 12:01:55 -468.749926 145688.766732 BFGS: 5963 12:01:55 -468.813438 98949.681045 BFGS: 5964 12:01:55 -468.797223 247627.624277 BFGS: 5965 12:01:55 -468.823236 182694.935130 BFGS: 5966 12:01:55 -468.827427 103796.938988 BFGS: 5967 12:01:55 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12:01:55 -468.770838 80323.994994 BFGS: 5990 12:01:55 -468.822373 119119.669086 BFGS: 5991 12:01:55 -468.718698 183947.219207 BFGS: 5992 12:01:55 -468.739219 217280.517761 BFGS: 5993 12:01:55 -468.836979 88442.167627 BFGS: 5994 12:01:55 -468.838386 111627.519582 BFGS: 5995 12:01:55 -468.842144 79562.495510 BFGS: 5996 12:01:56 -468.839813 116384.131627 BFGS: 5997 12:01:56 -468.841220 119944.180354 BFGS: 5998 12:01:56 -468.759105 69349.191668 BFGS: 5999 12:01:56 -468.765326 75112.052496 BFGS: 6000 12:01:56 -468.805789 61868.963361 BFGS: 6001 12:01:56 -468.804662 106588.144008 BFGS: 6002 12:01:56 -468.800712 32699.318526 BFGS: 6003 12:01:56 -468.812896 199845.186662 BFGS: 6004 12:01:56 -468.719104 85571.396392 BFGS: 6005 12:01:56 -468.708375 158625.800373 BFGS: 6006 12:01:56 -468.783927 209836.065896 BFGS: 6007 12:01:56 -468.729575 246384.362142 BFGS: 6008 12:01:56 -468.778703 292611.004693 BFGS: 6009 12:01:56 -468.778884 171326.996174 BFGS: 6010 12:01:56 -468.680138 216518.637612 BFGS: 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126377.951925 BFGS: 6055 12:01:56 -468.755619 107303.745661 BFGS: 6056 12:01:56 -468.778567 110289.663437 BFGS: 6057 12:01:56 -468.831387 131284.097011 BFGS: 6058 12:01:56 -468.839621 109146.951415 BFGS: 6059 12:01:56 -468.828606 106060.078990 BFGS: 6060 12:01:56 -468.783706 110585.445821 BFGS: 6061 12:01:56 -468.828029 132393.699093 BFGS: 6062 12:01:56 -468.824899 125246.050797 BFGS: 6063 12:01:56 -468.807017 90333.974888 BFGS: 6064 12:01:56 -468.799615 90455.768218 BFGS: 6065 12:01:56 -468.810128 93265.570497 BFGS: 6066 12:01:56 -468.835176 102211.040033 BFGS: 6067 12:01:56 -468.836866 111130.567807 BFGS: 6068 12:01:56 -468.705031 202641.502163 BFGS: 6069 12:01:56 -468.792522 206112.321831 BFGS: 6070 12:01:56 -468.678760 171456.856169 BFGS: 6071 12:01:56 -468.683936 121051.195778 BFGS: 6072 12:01:56 -468.743817 125970.401222 BFGS: 6073 12:01:56 -468.730416 176513.497568 BFGS: 6074 12:01:56 -468.799309 127269.911190 BFGS: 6075 12:01:56 -468.831006 113294.032928 BFGS: 6076 12:01:57 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12:01:57 -468.813522 108686.288683 BFGS: 6099 12:01:57 -468.778569 208390.245215 BFGS: 6100 12:01:57 -468.821972 89108.710638 BFGS: 6101 12:01:57 -468.799612 207699.325432 BFGS: 6102 12:01:57 -468.818769 166902.514849 BFGS: 6103 12:01:57 -468.791199 130933.051492 BFGS: 6104 12:01:57 -468.821147 177183.215711 BFGS: 6105 12:01:57 -468.836380 142253.313937 BFGS: 6106 12:01:57 -468.821406 98151.555864 BFGS: 6107 12:01:57 -468.820817 172982.652485 BFGS: 6108 12:01:57 -468.817494 125781.185066 BFGS: 6109 12:01:57 -468.818531 46933.490581 BFGS: 6110 12:01:57 -468.794168 75502.683872 BFGS: 6111 12:01:57 -468.827590 147376.097286 BFGS: 6112 12:01:57 -468.838379 118947.562875 BFGS: 6113 12:01:57 -468.827963 156783.303248 BFGS: 6114 12:01:57 -468.824366 160443.205593 BFGS: 6115 12:01:57 -468.834157 163263.844516 BFGS: 6116 12:01:57 -468.825158 74938.025128 BFGS: 6117 12:01:57 -468.830446 101769.142626 BFGS: 6118 12:01:57 -468.839938 120388.544474 BFGS: 6119 12:01:57 -468.817064 124631.278247 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12:02:21 -468.830451 144487.974243 BFGS: 7275 12:02:21 -468.829293 113481.465181 BFGS: 7276 12:02:21 -468.790769 211298.725966 BFGS: 7277 12:02:21 -468.796367 90893.282654 BFGS: 7278 12:02:21 -468.723735 185783.325170 BFGS: 7279 12:02:21 -468.796493 139297.406632 BFGS: 7280 12:02:21 -468.812931 57653.035939 BFGS: 7281 12:02:21 -468.784429 170505.901516 BFGS: 7282 12:02:21 -468.796401 100631.289704 BFGS: 7283 12:02:21 -468.822009 129906.816388 BFGS: 7284 12:02:21 -468.823042 109130.808345 BFGS: 7285 12:02:21 -468.842310 136482.747272 BFGS: 7286 12:02:21 -468.840253 89090.453668 BFGS: 7287 12:02:21 -468.842129 120738.565317 BFGS: 7288 12:02:21 -468.841086 120905.425306 BFGS: 7289 12:02:21 -468.842605 120990.722183 BFGS: 7290 12:02:22 -468.843244 130564.854542 BFGS: 7291 12:02:22 -468.844606 119452.989559 BFGS: 7292 12:02:22 -468.844836 120012.706716 BFGS: 7293 12:02:22 -468.843553 111336.398745 BFGS: 7294 12:02:22 -468.844701 120610.061030 BFGS: 7295 12:02:22 -468.844740 115195.489186 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12:02:27 -468.833623 99279.515393 BFGS: 7449 12:02:27 -468.796649 91558.146048 BFGS: 7450 12:02:27 -468.831990 104881.660557 BFGS: 7451 12:02:27 -468.756681 95423.542379 BFGS: 7452 12:02:27 -468.820273 109508.772724 BFGS: 7453 12:02:27 -468.819553 134681.600219 BFGS: 7454 12:02:27 -468.797079 82902.801941 BFGS: 7455 12:02:27 -468.702222 179070.074315 BFGS: 7456 12:02:27 -468.643920 97025.360476 BFGS: 7457 12:02:27 -468.699317 148735.707669 BFGS: 7458 12:02:27 -468.689479 174172.413049 BFGS: 7459 12:02:27 -468.793947 149550.138380 BFGS: 7460 12:02:27 -468.808544 135254.369500 BFGS: 7461 12:02:27 -468.838157 88336.230951 BFGS: 7462 12:02:27 -468.843503 113864.809326 BFGS: 7463 12:02:27 -468.834041 152603.849978 BFGS: 7464 12:02:27 -468.820791 57087.172577 BFGS: 7465 12:02:27 -468.779181 98270.473472 BFGS: 7466 12:02:27 -468.755383 74811.400281 BFGS: 7467 12:02:27 -468.824013 75790.958168 BFGS: 7468 12:02:27 -468.755893 191520.081047 BFGS: 7469 12:02:27 -468.755024 130787.614752 BFGS: 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12:02:30 -468.796711 193329.015487 BFGS: 7558 12:02:30 -468.811350 185168.397049 BFGS: 7559 12:02:30 -468.810713 148630.132318 BFGS: 7560 12:02:30 -468.841170 135995.482080 BFGS: 7561 12:02:30 -468.769623 128780.882168 BFGS: 7562 12:02:30 -468.774903 89298.890531 BFGS: 7563 12:02:30 -468.779715 119458.749467 BFGS: 7564 12:02:30 -468.808731 91489.020478 BFGS: 7565 12:02:30 -468.707587 103736.174136 BFGS: 7566 12:02:30 -468.806304 44042.016098 BFGS: 7567 12:02:30 -468.820684 171718.052416 BFGS: 7568 12:02:30 -468.788003 49879.951115 BFGS: 7569 12:02:30 -468.819554 113776.463752 BFGS: 7570 12:02:30 -468.804006 108508.393017 BFGS: 7571 12:02:31 -468.837291 122342.143618 BFGS: 7572 12:02:31 -468.843617 117892.741310 BFGS: 7573 12:02:31 -468.843894 122496.381744 BFGS: 7574 12:02:31 -468.844300 121567.920573 BFGS: 7575 12:02:31 -468.795308 85584.177941 BFGS: 7576 12:02:31 -468.724092 138781.532035 BFGS: 7577 12:02:31 -468.781892 120611.229166 BFGS: 7578 12:02:31 -468.778416 136219.867707 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12:02:33 -468.731315 224063.991440 BFGS: 7645 12:02:33 -468.815491 163214.003201 BFGS: 7646 12:02:33 -468.817187 73935.792382 BFGS: 7647 12:02:33 -468.813831 136749.643188 BFGS: 7648 12:02:33 -468.793806 146976.172839 BFGS: 7649 12:02:33 -468.832356 85561.179500 BFGS: 7650 12:02:33 -468.778191 43662.912209 BFGS: 7651 12:02:33 -468.707794 82451.053022 BFGS: 7652 12:02:33 -468.803464 121743.055226 BFGS: 7653 12:02:33 -468.816911 142054.723242 BFGS: 7654 12:02:33 -468.813281 112061.797037 BFGS: 7655 12:02:33 -468.804951 91793.846778 BFGS: 7656 12:02:33 -468.841065 97442.528649 BFGS: 7657 12:02:33 -468.836670 136281.634698 BFGS: 7658 12:02:33 -468.825528 123655.811247 BFGS: 7659 12:02:33 -468.835303 106198.991506 BFGS: 7660 12:02:33 -468.840882 97549.662928 BFGS: 7661 12:02:33 -468.813513 140175.790003 BFGS: 7662 12:02:33 -468.820935 142835.507590 BFGS: 7663 12:02:33 -468.790568 157081.486023 BFGS: 7664 12:02:33 -468.777510 49229.170989 BFGS: 7665 12:02:33 -468.785166 182156.860616 BFGS: 7666 12:02:34 -468.825522 123434.649822 BFGS: 7667 12:02:34 -468.731139 56246.017782 BFGS: 7668 12:02:34 -468.737046 52459.324142 BFGS: 7669 12:02:34 -468.717720 228337.941059 BFGS: 7670 12:02:34 -468.693967 397945.636743 BFGS: 7671 12:02:34 -468.787827 95671.314827 BFGS: 7672 12:02:34 -468.816329 130414.929341 BFGS: 7673 12:02:34 -468.800303 151208.964124 BFGS: 7674 12:02:34 -468.832666 58231.713438 BFGS: 7675 12:02:34 -468.811075 188755.543459 BFGS: 7676 12:02:34 -468.823317 132541.981093 BFGS: 7677 12:02:34 -468.781115 138629.242264 BFGS: 7678 12:02:34 -468.830933 72822.137799 BFGS: 7679 12:02:34 -468.823952 144609.385803 BFGS: 7680 12:02:34 -468.813775 33803.032579 BFGS: 7681 12:02:34 -468.712646 336094.280661 BFGS: 7682 12:02:34 -468.771108 37162.939327 BFGS: 7683 12:02:34 -468.818974 108890.751625 BFGS: 7684 12:02:34 -468.837904 136306.370331 BFGS: 7685 12:02:34 -468.834237 92579.611048 BFGS: 7686 12:02:34 -468.841125 125197.043761 BFGS: 7687 12:02:34 -468.844362 122572.969579 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12:02:37 -468.817745 185363.602823 BFGS: 7776 12:02:37 -468.769403 68640.658804 BFGS: 7777 12:02:37 -468.779226 179618.892913 BFGS: 7778 12:02:37 -468.811426 120497.961974 BFGS: 7779 12:02:37 -468.711227 218813.906757 BFGS: 7780 12:02:37 -468.818282 120086.514845 BFGS: 7781 12:02:37 -468.718737 146867.672311 BFGS: 7782 12:02:37 -468.786952 95147.186238 BFGS: 7783 12:02:37 -468.732202 215377.822251 BFGS: 7784 12:02:37 -468.770304 177995.797241 BFGS: 7785 12:02:37 -468.805905 152341.122842 BFGS: 7786 12:02:37 -468.792847 78480.123941 BFGS: 7787 12:02:37 -468.739316 152833.678516 BFGS: 7788 12:02:37 -468.792222 35671.737221 BFGS: 7789 12:02:37 -468.809343 169195.424476 BFGS: 7790 12:02:37 -468.826394 130589.138814 BFGS: 7791 12:02:37 -468.842949 136810.038987 BFGS: 7792 12:02:37 -468.840398 103654.957596 BFGS: 7793 12:02:38 -468.778564 96498.133222 BFGS: 7794 12:02:38 -468.822657 74083.625896 BFGS: 7795 12:02:38 -468.814852 193792.141668 BFGS: 7796 12:02:38 -468.798641 52432.939030 BFGS: 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12:02:52 -468.824862 129238.122369 BFGS: 8299 12:02:52 -468.825907 121606.371152 BFGS: 8300 12:02:52 -468.826099 132270.149792 BFGS: 8301 12:02:52 -468.836572 108933.398600 BFGS: 8302 12:02:52 -468.654310 98055.983769 BFGS: 8303 12:02:52 -468.750753 119892.184015 BFGS: 8304 12:02:52 -468.542867 67875.781541 BFGS: 8305 12:02:52 -468.752466 107841.789522 BFGS: 8306 12:02:52 -468.677026 97315.451816 BFGS: 8307 12:02:52 -468.757845 83837.774674 BFGS: 8308 12:02:52 -468.837482 119797.728912 BFGS: 8309 12:02:52 -468.844615 122961.180511 BFGS: 8310 12:02:52 -468.708248 69735.164689 BFGS: 8311 12:02:52 -468.776295 175892.918996 BFGS: 8312 12:02:52 -468.760175 56240.829037 BFGS: 8313 12:02:52 -468.788187 184946.327585 BFGS: 8314 12:02:53 -468.791412 76619.053774 BFGS: 8315 12:02:53 -468.822575 119960.287219 BFGS: 8316 12:02:53 -468.793344 190293.648991 BFGS: 8317 12:02:53 -468.779570 68968.862502 BFGS: 8318 12:02:53 -468.782754 153477.571897 BFGS: 8319 12:02:53 -468.788986 150519.591215 BFGS: 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12:03:22 -468.833798 43405.675249 BFGS: 9319 12:03:22 -468.838945 161516.005808 BFGS: 9320 12:03:22 -468.829616 104944.050898 BFGS: 9321 12:03:22 -468.836849 128682.926129 BFGS: 9322 12:03:22 -468.830856 150713.873413 BFGS: 9323 12:03:22 -468.808738 61000.092465 BFGS: 9324 12:03:22 -468.720122 25917.000544 BFGS: 9325 12:03:22 -468.783897 86886.094807 BFGS: 9326 12:03:22 -468.747913 245231.942212 BFGS: 9327 12:03:22 -468.839281 71344.032908 BFGS: 9328 12:03:22 -468.715489 65473.277034 BFGS: 9329 12:03:22 -468.772203 116815.157204 BFGS: 9330 12:03:22 -468.818110 174815.202039 BFGS: 9331 12:03:22 -468.841463 119472.751682 BFGS: 9332 12:03:22 -468.839577 91176.048993 BFGS: 9333 12:03:22 -468.845047 96868.580691 BFGS: 9334 12:03:22 -468.764202 256623.131500 BFGS: 9335 12:03:22 -468.786985 39456.473043 BFGS: 9336 12:03:22 -468.825627 109132.971736 BFGS: 9337 12:03:22 -468.712185 171179.898850 BFGS: 9338 12:03:22 -468.762975 79640.652378 BFGS: 9339 12:03:23 -468.802105 148694.882911 BFGS: 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9668 12:03:31 -468.845251 94041.213711 BFGS: 9669 12:03:31 -468.847436 82483.051673 BFGS: 9670 12:03:31 -468.848008 89873.890082 BFGS: 9671 12:03:31 -468.848126 87268.897740 BFGS: 9672 12:03:31 -468.848056 83804.959012 BFGS: 9673 12:03:31 -468.847858 84099.831731 BFGS: 9674 12:03:31 -468.820785 77391.407129 BFGS: 9675 12:03:31 -468.834484 111664.366970 BFGS: 9676 12:03:31 -468.836768 111771.386737 BFGS: 9677 12:03:31 -468.845135 84007.140428 BFGS: 9678 12:03:31 -468.847546 81158.944695 BFGS: 9679 12:03:31 -468.803204 103962.536726 BFGS: 9680 12:03:32 -468.840224 109802.664550 BFGS: 9681 12:03:32 -468.846486 106240.738111 BFGS: 9682 12:03:32 -468.838651 78743.212004 BFGS: 9683 12:03:32 -468.846392 89090.178925 BFGS: 9684 12:03:32 -468.845575 85352.939400 BFGS: 9685 12:03:32 -468.840435 129807.631293 BFGS: 9686 12:03:32 -468.816672 80922.819687 BFGS: 9687 12:03:32 -468.743048 149558.453916 BFGS: 9688 12:03:32 -468.694436 192636.613281 BFGS: 9689 12:03:32 -468.796873 85383.801637 BFGS: 9690 12:03:32 -468.842853 100224.255973 BFGS: 9691 12:03:32 -468.837507 118955.084428 BFGS: 9692 12:03:32 -468.841586 66902.542841 BFGS: 9693 12:03:32 -468.752247 116822.656167 BFGS: 9694 12:03:32 -468.726247 164704.444092 BFGS: 9695 12:03:32 -468.806546 139914.887280 BFGS: 9696 12:03:32 -468.741747 95622.302823 BFGS: 9697 12:03:32 -468.634917 106763.133917 BFGS: 9698 12:03:32 -468.672215 140022.735414 BFGS: 9699 12:03:32 -468.823923 100494.242728 BFGS: 9700 12:03:32 -468.828940 136890.155507 BFGS: 9701 12:03:32 -468.675023 30973.614972 BFGS: 9702 12:03:32 -468.684206 51586.419136 BFGS: 9703 12:03:32 -468.648229 105646.209683 BFGS: 9704 12:03:32 -468.811544 106007.817654 BFGS: 9705 12:03:32 -468.820083 66499.106632 BFGS: 9706 12:03:32 -468.819743 81143.502345 BFGS: 9707 12:03:32 -468.758877 139961.316834 BFGS: 9708 12:03:32 -468.797227 126971.885584 BFGS: 9709 12:03:32 -468.811692 73429.982635 BFGS: 9710 12:03:32 -468.768596 48653.851577 BFGS: 9711 12:03:32 -468.721039 112595.243367 BFGS: 9712 12:03:33 -468.661379 206858.432512 BFGS: 9713 12:03:33 -468.819696 112127.314635 BFGS: 9714 12:03:33 -468.772268 110199.353307 BFGS: 9715 12:03:33 -468.812729 122985.781901 BFGS: 9716 12:03:33 -468.819992 62384.074595 BFGS: 9717 12:03:33 -468.785771 75689.762005 BFGS: 9718 12:03:33 -468.763262 193619.246293 BFGS: 9719 12:03:33 -468.786474 172142.432120 BFGS: 9720 12:03:33 -468.763582 174729.597148 BFGS: 9721 12:03:33 -468.692767 126875.221433 BFGS: 9722 12:03:33 -468.712190 154070.763686 BFGS: 9723 12:03:33 -468.782428 84266.149263 BFGS: 9724 12:03:33 -468.743710 75708.262618 BFGS: 9725 12:03:33 -468.775602 172431.186053 BFGS: 9726 12:03:33 -468.776136 92361.489248 BFGS: 9727 12:03:33 -468.793103 54883.767247 BFGS: 9728 12:03:33 -468.733439 116684.247438 BFGS: 9729 12:03:33 -468.818172 96737.689430 BFGS: 9730 12:03:33 -468.793890 71736.059717 BFGS: 9731 12:03:33 -468.768740 127710.307978 BFGS: 9732 12:03:33 -468.837272 76828.930188 BFGS: 9733 12:03:33 -468.842425 119041.717183 BFGS: 9734 12:03:33 -468.840823 71331.639971 BFGS: 9735 12:03:33 -468.840796 119134.565187 BFGS: 9736 12:03:33 -468.777680 98790.063775 BFGS: 9737 12:03:33 -468.762601 146031.757667 BFGS: 9738 12:03:33 -468.697379 171259.479354 BFGS: 9739 12:03:33 -468.774507 140805.177188 BFGS: 9740 12:03:33 -468.821498 92345.774508 BFGS: 9741 12:03:33 -468.816667 115797.229698 BFGS: 9742 12:03:34 -468.782251 123047.085447 BFGS: 9743 12:03:34 -468.787848 125601.166045 BFGS: 9744 12:03:34 -468.756882 121186.157260 BFGS: 9745 12:03:34 -468.531570 330055.112478 BFGS: 9746 12:03:34 -468.753701 44716.207274 BFGS: 9747 12:03:34 -468.695815 120633.055788 BFGS: 9748 12:03:34 -468.677909 288145.270888 BFGS: 9749 12:03:34 -468.682569 215827.964928 BFGS: 9750 12:03:34 -468.828434 90489.532824 BFGS: 9751 12:03:34 -468.818509 72900.730014 BFGS: 9752 12:03:34 -468.712145 242458.222414 BFGS: 9753 12:03:34 -468.708326 179530.501678 BFGS: 9754 12:03:34 -468.783008 171345.374602 BFGS: 9755 12:03:34 -468.761115 226794.897589 BFGS: 9756 12:03:34 -468.805150 170807.259315 BFGS: 9757 12:03:34 -468.794863 78780.448431 BFGS: 9758 12:03:34 -468.809822 114842.679861 BFGS: 9759 12:03:34 -468.777007 118107.843278 BFGS: 9760 12:03:34 -468.796721 103707.023905 BFGS: 9761 12:03:34 -468.742110 177172.135357 BFGS: 9762 12:03:34 -468.718761 132060.171011 BFGS: 9763 12:03:34 -468.742237 189371.673210 BFGS: 9764 12:03:34 -468.742627 132346.338674 BFGS: 9765 12:03:34 -468.750664 154038.676435 BFGS: 9766 12:03:34 -468.786151 135592.167193 BFGS: 9767 12:03:34 -468.724497 98801.586604 BFGS: 9768 12:03:34 -468.782416 182168.691643 BFGS: 9769 12:03:34 -468.756463 141161.192798 BFGS: 9770 12:03:34 -468.807065 88118.423536 BFGS: 9771 12:03:34 -468.836481 98581.159537 BFGS: 9772 12:03:34 -468.795965 86195.551143 BFGS: 9773 12:03:34 -468.791514 114909.204156 BFGS: 9774 12:03:35 -468.720624 69477.600213 BFGS: 9775 12:03:35 -468.678698 136001.000809 BFGS: 9776 12:03:35 -468.752617 99323.773003 BFGS: 9777 12:03:35 -468.801663 167339.208494 BFGS: 9778 12:03:35 -468.792306 130772.389572 BFGS: 9779 12:03:35 -468.798440 86595.971267 BFGS: 9780 12:03:35 -468.787771 42015.567491 BFGS: 9781 12:03:35 -468.818217 66115.625777 BFGS: 9782 12:03:35 -468.790409 143489.156601 BFGS: 9783 12:03:35 -468.803249 135751.214339 BFGS: 9784 12:03:35 -468.836313 86473.366036 BFGS: 9785 12:03:35 -468.787325 90281.752596 BFGS: 9786 12:03:35 -468.742552 203651.844279 BFGS: 9787 12:03:35 -468.731182 176266.913566 BFGS: 9788 12:03:35 -468.823519 109101.545788 BFGS: 9789 12:03:35 -468.834559 83340.068103 BFGS: 9790 12:03:35 -468.749489 111878.398071 BFGS: 9791 12:03:35 -468.775783 63679.966905 BFGS: 9792 12:03:35 -468.844249 116260.466351 BFGS: 9793 12:03:35 -468.845410 88186.880998 BFGS: 9794 12:03:35 -468.826684 129184.985290 BFGS: 9795 12:03:35 -468.834333 85290.026077 BFGS: 9796 12:03:35 -468.839413 116073.665024 BFGS: 9797 12:03:35 -468.837162 103538.900424 BFGS: 9798 12:03:35 -468.845078 110961.941220 BFGS: 9799 12:03:35 -468.837883 96783.083201 BFGS: 9800 12:03:35 -468.739247 332392.417075 BFGS: 9801 12:03:35 -468.734732 187913.653241 BFGS: 9802 12:03:35 -468.730119 220952.572535 BFGS: 9803 12:03:35 -468.807673 119304.316984 BFGS: 9804 12:03:35 -468.768560 250079.464378 BFGS: 9805 12:03:35 -468.826449 116439.208330 BFGS: 9806 12:03:35 -468.777720 84877.480211 BFGS: 9807 12:03:35 -468.796974 126139.846699 BFGS: 9808 12:03:35 -468.824092 125219.729599 BFGS: 9809 12:03:35 -468.733906 172170.358784 BFGS: 9810 12:03:35 -468.820565 151376.982247 BFGS: 9811 12:03:35 -468.710843 142895.815101 BFGS: 9812 12:03:36 -468.787690 192266.976082 BFGS: 9813 12:03:36 -468.813488 129130.948337 BFGS: 9814 12:03:36 -468.750534 86159.601607 BFGS: 9815 12:03:36 -468.788094 126217.334020 BFGS: 9816 12:03:36 -468.837075 84806.007076 BFGS: 9817 12:03:36 -468.819710 64636.964915 BFGS: 9818 12:03:36 -468.727989 90946.321020 BFGS: 9819 12:03:36 -468.823663 60591.143731 BFGS: 9820 12:03:36 -468.837113 55453.717800 BFGS: 9821 12:03:36 -468.838155 105377.081371 BFGS: 9822 12:03:36 -468.837846 110585.704092 BFGS: 9823 12:03:36 -468.715379 90484.196537 BFGS: 9824 12:03:36 -468.776118 172229.323135 BFGS: 9825 12:03:36 -468.826088 45933.386743 BFGS: 9826 12:03:36 -468.763166 96587.574813 BFGS: 9827 12:03:36 -468.760895 147958.360445 BFGS: 9828 12:03:36 -468.774777 98234.690597 BFGS: 9829 12:03:36 -468.723147 170060.085716 BFGS: 9830 12:03:36 -468.702323 131515.648648 BFGS: 9831 12:03:36 -468.781439 69891.334782 BFGS: 9832 12:03:36 -468.808083 71697.681093 BFGS: 9833 12:03:36 -468.784997 105442.818354 BFGS: 9834 12:03:36 -468.748374 59493.989024 BFGS: 9835 12:03:36 -468.811726 94280.326505 BFGS: 9836 12:03:36 -468.798264 121733.289270 BFGS: 9837 12:03:36 -468.830247 54411.901066 BFGS: 9838 12:03:36 -468.831943 126695.191795 BFGS: 9839 12:03:36 -468.839333 108304.529596 BFGS: 9840 12:03:36 -468.775616 165848.064823 BFGS: 9841 12:03:36 -468.744860 112894.707362 BFGS: 9842 12:03:36 -468.729475 238322.192106 BFGS: 9843 12:03:36 -468.722234 86027.793944 BFGS: 9844 12:03:36 -468.829231 113690.260861 BFGS: 9845 12:03:36 -468.829865 99587.438159 BFGS: 9846 12:03:36 -468.803071 116511.575928 BFGS: 9847 12:03:36 -468.758167 121190.362098 BFGS: 9848 12:03:36 -468.801700 35197.021458 BFGS: 9849 12:03:36 -468.800656 63488.993957 BFGS: 9850 12:03:37 -468.810411 110808.184935 BFGS: 9851 12:03:37 -468.819536 107051.416689 BFGS: 9852 12:03:37 -468.771814 74955.658606 BFGS: 9853 12:03:37 -468.747331 124757.833444 BFGS: 9854 12:03:37 -468.673568 122211.943299 BFGS: 9855 12:03:37 -468.781352 126720.984701 BFGS: 9856 12:03:37 -468.825274 103967.339728 BFGS: 9857 12:03:37 -468.781168 66202.786253 BFGS: 9858 12:03:37 -468.771281 115860.837690 BFGS: 9859 12:03:37 -468.827280 35306.971369 BFGS: 9860 12:03:37 -468.835304 99268.017956 BFGS: 9861 12:03:37 -468.840245 113644.385432 BFGS: 9862 12:03:37 -468.847666 84177.377505 BFGS: 9863 12:03:37 -468.840268 84212.778292 BFGS: 9864 12:03:37 -468.838863 82173.388655 BFGS: 9865 12:03:37 -468.784568 112907.372353 BFGS: 9866 12:03:37 -468.829447 94625.026058 BFGS: 9867 12:03:37 -468.765332 120499.268168 BFGS: 9868 12:03:37 -468.799166 112498.854139 BFGS: 9869 12:03:37 -468.726924 79746.272977 BFGS: 9870 12:03:37 -468.753805 65202.682790 BFGS: 9871 12:03:37 -468.687415 85726.933862 BFGS: 9872 12:03:37 -468.651103 136053.882857 BFGS: 9873 12:03:37 -468.778507 129583.947305 BFGS: 9874 12:03:37 -468.761288 32017.851600 BFGS: 9875 12:03:37 -468.813264 48379.677213 BFGS: 9876 12:03:37 -468.819578 69824.720878 BFGS: 9877 12:03:37 -468.816603 117741.865226 BFGS: 9878 12:03:37 -468.811397 111545.302844 BFGS: 9879 12:03:37 -468.810815 156941.462522 BFGS: 9880 12:03:37 -468.802629 161519.092815 BFGS: 9881 12:03:37 -468.794353 165102.255975 BFGS: 9882 12:03:37 -468.832480 77539.852123 BFGS: 9883 12:03:37 -468.824918 39013.970061 BFGS: 9884 12:03:37 -468.826180 108109.161683 BFGS: 9885 12:03:37 -468.833007 79690.102560 BFGS: 9886 12:03:37 -468.702512 172683.911824 BFGS: 9887 12:03:37 -468.781618 110360.786746 BFGS: 9888 12:03:37 -468.697488 54917.992882 BFGS: 9889 12:03:37 -468.783393 27141.907443 BFGS: 9890 12:03:37 -468.764033 128214.744125 BFGS: 9891 12:03:37 -468.777991 142246.957121 BFGS: 9892 12:03:37 -468.762259 175774.917555 BFGS: 9893 12:03:37 -468.757605 117316.168134 BFGS: 9894 12:03:37 -468.717505 37173.408188 BFGS: 9895 12:03:37 -468.740103 107383.489287 BFGS: 9896 12:03:37 -468.827494 61671.015756 BFGS: 9897 12:03:38 -468.730379 121371.881041 BFGS: 9898 12:03:38 -468.735519 39744.177295 BFGS: 9899 12:03:38 -468.762524 70296.760911 BFGS: 9900 12:03:38 -468.832647 115464.904834 BFGS: 9901 12:03:38 -468.773311 108918.387923 BFGS: 9902 12:03:38 -468.804117 96831.547273 BFGS: 9903 12:03:38 -468.842062 110480.649492 BFGS: 9904 12:03:38 -468.845717 93798.465409 BFGS: 9905 12:03:38 -468.845510 102457.512252 BFGS: 9906 12:03:38 -468.847775 89631.588385 BFGS: 9907 12:03:38 -468.846660 90022.546645 BFGS: 9908 12:03:38 -468.788248 144855.278509 BFGS: 9909 12:03:38 -468.768885 174273.920110 BFGS: 9910 12:03:38 -468.804468 110335.779000 BFGS: 9911 12:03:38 -468.841183 89177.014748 BFGS: 9912 12:03:38 -468.837803 119741.629879 BFGS: 9913 12:03:38 -468.800555 74795.863558 BFGS: 9914 12:03:38 -468.780792 84191.339877 BFGS: 9915 12:03:38 -468.812175 67476.911126 BFGS: 9916 12:03:38 -468.844862 82079.508543 BFGS: 9917 12:03:38 -468.822065 103773.307589 BFGS: 9918 12:03:38 -468.836040 72498.631506 BFGS: 9919 12:03:38 -468.836990 84692.243714 BFGS: 9920 12:03:38 -468.805772 76628.176893 BFGS: 9921 12:03:38 -468.808422 83305.474607 BFGS: 9922 12:03:38 -468.821899 96963.400257 BFGS: 9923 12:03:38 -468.766334 144039.111948 BFGS: 9924 12:03:38 -468.764250 74573.062649 BFGS: 9925 12:03:38 -468.766771 130247.671745 BFGS: 9926 12:03:38 -468.783707 88749.109756 BFGS: 9927 12:03:38 -468.779866 106936.970557 BFGS: 9928 12:03:38 -468.837011 114225.842963 BFGS: 9929 12:03:38 -468.835975 63562.477620 BFGS: 9930 12:03:38 -468.765871 119542.484771 BFGS: 9931 12:03:38 -468.819911 50209.998366 BFGS: 9932 12:03:38 -468.783573 100312.258608 BFGS: 9933 12:03:38 -468.807764 161281.651115 BFGS: 9934 12:03:38 -468.767086 196315.707122 BFGS: 9935 12:03:38 -468.544447 251605.617363 BFGS: 9936 12:03:38 -468.790396 119664.310817 BFGS: 9937 12:03:38 -468.786805 199534.255259 BFGS: 9938 12:03:38 -468.826962 88773.375346 BFGS: 9939 12:03:38 -468.798086 66583.860959 BFGS: 9940 12:03:38 -468.799842 149272.856984 BFGS: 9941 12:03:38 -468.779146 85682.390827 BFGS: 9942 12:03:38 -468.718589 38850.138371 BFGS: 9943 12:03:38 -468.793073 27683.340363 BFGS: 9944 12:03:38 -468.779788 61857.455900 BFGS: 9945 12:03:39 -468.769237 57264.720636 BFGS: 9946 12:03:39 -468.810033 70008.251398 BFGS: 9947 12:03:39 -468.772719 83703.868466 BFGS: 9948 12:03:39 -468.826629 94733.007975 BFGS: 9949 12:03:39 -468.821940 107793.316765 BFGS: 9950 12:03:39 -468.836356 102469.359869 BFGS: 9951 12:03:39 -468.805225 80906.365340 BFGS: 9952 12:03:39 -468.638771 153847.592123 BFGS: 9953 12:03:39 -468.673732 185693.939412 BFGS: 9954 12:03:39 -468.702970 96761.594048 BFGS: 9955 12:03:39 -468.795331 178563.110382 BFGS: 9956 12:03:39 -468.783103 113039.559990 BFGS: 9957 12:03:39 -468.803290 51033.210983 BFGS: 9958 12:03:39 -468.750263 113673.294867 BFGS: 9959 12:03:39 -468.752237 108429.618843 BFGS: 9960 12:03:39 -468.624650 246520.322338 BFGS: 9961 12:03:39 -468.678565 266904.028392 BFGS: 9962 12:03:39 -468.697466 148592.951374 BFGS: 9963 12:03:39 -468.781242 128171.193054 BFGS: 9964 12:03:39 -468.811541 99130.085985 BFGS: 9965 12:03:39 -468.825359 90778.514005 BFGS: 9966 12:03:39 -468.769419 118014.491127 BFGS: 9967 12:03:39 -468.811316 69272.971051 BFGS: 9968 12:03:39 -468.839131 80953.342923 BFGS: 9969 12:03:39 -468.819909 149298.717752 BFGS: 9970 12:03:39 -468.830838 98527.971679 BFGS: 9971 12:03:39 -468.808731 112030.952167 BFGS: 9972 12:03:39 -468.839180 113991.118201 BFGS: 9973 12:03:39 -468.762384 146033.396079 BFGS: 9974 12:03:39 -468.784748 120518.494441 BFGS: 9975 12:03:39 -468.723836 206199.304806 BFGS: 9976 12:03:39 -468.681463 338553.028064 BFGS: 9977 12:03:39 -468.801875 116526.162372 BFGS: 9978 12:03:39 -468.770014 196640.865047 BFGS: 9979 12:03:39 -468.686568 203219.124943 BFGS: 9980 12:03:39 -468.768213 156001.648175 BFGS: 9981 12:03:39 -468.804660 96523.375252 BFGS: 9982 12:03:39 -468.818767 109647.527909 BFGS: 9983 12:03:39 -468.770825 188814.508915 BFGS: 9984 12:03:39 -468.762534 169099.622982 BFGS: 9985 12:03:39 -468.827185 143568.857783 BFGS: 9986 12:03:39 -468.827855 109387.227151 BFGS: 9987 12:03:39 -468.812655 96038.092083 BFGS: 9988 12:03:39 -468.723131 87926.596628 BFGS: 9989 12:03:39 -468.804357 80300.600542 BFGS: 9990 12:03:39 -468.771825 161311.853829 BFGS: 9991 12:03:39 -468.758926 102900.022740 BFGS: 9992 12:03:39 -468.752475 50636.797479 BFGS: 9993 12:03:40 -468.750245 111929.413995 BFGS: 9994 12:03:40 -468.744811 162681.851895 BFGS: 9995 12:03:40 -468.835394 131290.727512 BFGS: 9996 12:03:40 -468.748063 21708.963885 BFGS: 9997 12:03:40 -468.740487 102303.098236 BFGS: 9998 12:03:40 -468.808421 105763.228046 BFGS: 9999 12:03:40 -468.807278 106623.412658 BFGS: 10000 12:03:40 -468.715078 113294.530222 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 96363.0608458765 eV/Angstrom Maximum stress component: 0.3878287473592864 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.2134664 0.91386729 0.2998748 ] [0.7865336 0.08613271 0.7001252 ] [0.7542425 0.11659938 0.23548739] [0.2457575 0.88340062 0.76451261] [0.09492494 0.21282027 0.88206385] [0.90507506 0.78717973 0.11793615] [0.68504386 0.43866623 0.79843507] [0.31495614 0.56133377 0.20156493] [0.38350891 0.11380097 0.38564191] [0.61649109 0.88619903 0.61435809] [0.97294845 0.3208764 0.29294251] [0.02705155 0.6791236 0.70705749] [0.6837446 0.6459818 0.02422971] [0.3162554 0.3540182 0.97577029] [0.50001047 0.49999747 0.50002785] [0.49998953 0.50000253 0.49997215] [0.49999104 0.50000303 0.49997069] [0.50000896 0.49999697 0.50002931] [0.50011464 0.49997009 0.50032433] [0.49988536 0.50002991 0.49967567] [0.50001047 0.49999747 0.50002786] [0.49998953 0.50000253 0.49997214]] cellpar = Cell([[5.716213766464938, -0.5790499121382598, 0.09526168966620846], [1.67337129443112, 4.229528344632552, 0.508796445978671], [3.1265263623172537, 1.4177648924204846, 5.4920339345894575]]) forces = [[-7.44573846e-01 -3.87720330e+00 -6.85791613e-01] [ 7.44573846e-01 3.87720330e+00 6.85791613e-01] [-7.84633070e-02 -2.25536875e+00 -8.38111760e-01] [ 7.84633070e-02 2.25536875e+00 8.38111760e-01] [-3.70374133e+00 3.57119493e+00 1.96069131e+00] [ 3.70374133e+00 -3.57119493e+00 -1.96069131e+00] [ 4.65014151e+00 -4.57516326e+00 1.43836946e+00] [-4.65014151e+00 4.57516326e+00 -1.43836946e+00] [-1.81972271e+00 1.54386397e+00 2.22905557e+00] [ 1.81972271e+00 -1.54386397e+00 -2.22905557e+00] [ 4.64496531e-01 3.35061477e+00 -8.41796319e-01] [-4.64496531e-01 -3.35061477e+00 8.41796319e-01] [-1.19549014e+00 -3.20235398e+00 3.87024309e+00] [ 1.19549014e+00 3.20235398e+00 -3.87024309e+00] [ 8.36334419e+04 -5.59490337e+04 -7.07875641e+04] [-8.36334419e+04 5.59490337e+04 7.07875641e+04] [-1.28718916e+04 -9.69086137e+03 -5.65133600e+03] [ 1.28718916e+04 9.69086137e+03 5.65133600e+03] [-4.00852240e+01 -3.78424769e+01 1.02806990e+01] [ 4.00852240e+01 3.78424769e+01 -1.02806990e+01] [-9.63630608e+04 4.63581350e+04 6.50312985e+04] [ 9.63630608e+04 -4.63581350e+04 -6.50312985e+04]] stress = [-0.38782875 -0.14220998 0.17152923 -0.07227067 -0.09882204 0.31979096] energy per atom = -21.305230838914134 =============================================== ==== 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 12:03:41 -84.438735 8.289747 BFGS: 1 12:03:41 -86.692042 8.589585 BFGS: 2 12:03:41 -88.680828 8.511187 BFGS: 3 12:03:41 -90.530917 8.056165 BFGS: 4 12:03:41 -91.573944 2.603645 BFGS: 5 12:03:41 -92.181665 1.792275 BFGS: 6 12:03:41 -92.647843 1.446219 BFGS: 7 12:03:41 -93.035449 1.367130 BFGS: 8 12:03:41 -93.387568 1.312922 BFGS: 9 12:03:41 -93.725529 1.346649 BFGS: 10 12:03:41 -94.038324 1.444181 BFGS: 11 12:03:41 -94.328255 1.551857 BFGS: 12 12:03:41 -94.602027 1.589491 BFGS: 13 12:03:42 -94.860709 1.527941 BFGS: 14 12:03:42 -95.103607 1.429337 BFGS: 15 12:03:42 -95.341683 1.504609 BFGS: 16 12:03:42 -95.586617 1.626014 BFGS: 17 12:03:42 -95.831215 1.742971 BFGS: 18 12:03:42 -96.075506 1.843275 BFGS: 19 12:03:42 -96.317752 1.908725 BFGS: 20 12:03:42 -96.552941 1.816027 BFGS: 21 12:03:42 -96.782099 1.748829 BFGS: 22 12:03:42 -97.010863 1.719420 BFGS: 23 12:03:42 -97.241240 1.708312 BFGS: 24 12:03:42 -97.474430 1.711151 BFGS: 25 12:03:42 -97.712085 1.726009 BFGS: 26 12:03:42 -97.956489 1.748830 BFGS: 27 12:03:42 -98.204215 1.760649 BFGS: 28 12:03:42 -98.456194 1.765596 BFGS: 29 12:03:42 -98.713189 1.769464 BFGS: 30 12:03:42 -98.979714 1.786999 BFGS: 31 12:03:42 -99.248443 1.821935 BFGS: 32 12:03:42 -99.514568 1.793161 BFGS: 33 12:03:42 -99.776351 1.688087 BFGS: 34 12:03:42 -100.036885 1.519319 BFGS: 35 12:03:42 -100.291356 1.533281 BFGS: 36 12:03:42 -100.523516 1.569726 BFGS: 37 12:03:42 -100.804516 1.592304 BFGS: 38 12:03:42 -101.087690 1.572340 BFGS: 39 12:03:42 -101.367200 1.512594 BFGS: 40 12:03:42 -101.636771 1.423540 BFGS: 41 12:03:42 -101.896272 1.321772 BFGS: 42 12:03:42 -102.147846 1.361871 BFGS: 43 12:03:42 -102.396939 1.436233 BFGS: 44 12:03:42 -102.650971 1.514749 BFGS: 45 12:03:42 -102.893130 1.595434 BFGS: 46 12:03:43 -103.146497 1.677012 BFGS: 47 12:03:43 -103.404552 1.765415 BFGS: 48 12:03:43 -103.664066 1.859166 BFGS: 49 12:03:43 -103.960163 2.170362 BFGS: 50 12:03:43 -104.618102 2.172511 BFGS: 51 12:03:43 -105.244072 2.553932 BFGS: 52 12:03:43 -105.908798 3.770511 BFGS: 53 12:03:43 -106.547251 4.345761 BFGS: 54 12:03:43 -107.149981 4.407825 BFGS: 55 12:03:43 -107.928984 4.524781 BFGS: 56 12:03:43 -108.485249 4.476762 BFGS: 57 12:03:43 -109.150677 4.639117 BFGS: 58 12:03:43 -109.844183 4.433527 BFGS: 59 12:03:43 -110.594285 4.594682 BFGS: 60 12:03:43 -111.417985 4.242894 BFGS: 61 12:03:43 -112.164674 4.319288 BFGS: 62 12:03:43 -113.162534 4.234186 BFGS: 63 12:03:43 -114.143034 3.815759 BFGS: 64 12:03:43 -115.093154 3.613553 BFGS: 65 12:03:43 -116.043355 4.009534 BFGS: 66 12:03:43 -116.998965 4.267923 BFGS: 67 12:03:43 -117.928215 4.375206 BFGS: 68 12:03:43 -118.794152 4.414745 BFGS: 69 12:03:43 -119.588169 4.424180 BFGS: 70 12:03:43 -120.299396 4.402494 BFGS: 71 12:03:43 -121.006058 4.291149 BFGS: 72 12:03:43 -121.723157 4.190041 BFGS: 73 12:03:43 -122.472622 4.274228 BFGS: 74 12:03:43 -123.265287 4.986618 BFGS: 75 12:03:43 -123.967751 6.066091 BFGS: 76 12:03:43 -124.793640 4.531238 BFGS: 77 12:03:43 -125.537049 5.886569 BFGS: 78 12:03:43 -126.391132 8.775622 BFGS: 79 12:03:43 -127.295221 16.497603 BFGS: 80 12:03:43 -128.309299 33.359780 BFGS: 81 12:03:44 -128.405004 71.601762 BFGS: 82 12:03:44 -128.399332 66.852316 BFGS: 83 12:03:44 -129.125434 44.665129 BFGS: 84 12:03:44 -132.152272 56.544769 BFGS: 85 12:03:44 -133.141496 35.059556 BFGS: 86 12:03:44 -134.261211 39.405545 BFGS: 87 12:03:44 -135.474028 49.467092 BFGS: 88 12:03:44 -136.563961 68.685908 BFGS: 89 12:03:44 -137.717290 70.015754 BFGS: 90 12:03:44 -138.845780 64.862379 BFGS: 91 12:03:44 -139.939796 61.739414 BFGS: 92 12:03:44 -141.028292 57.753490 BFGS: 93 12:03:44 -142.093640 54.707866 BFGS: 94 12:03:44 -143.156454 50.310953 BFGS: 95 12:03:44 -144.201950 46.152735 BFGS: 96 12:03:44 -145.343839 39.362915 BFGS: 97 12:03:44 -146.455267 18.236448 BFGS: 98 12:03:44 -147.657454 39.066532 BFGS: 99 12:03:44 -148.700905 136.084964 BFGS: 100 12:03:44 -149.829348 194.473387 BFGS: 101 12:03:44 -151.073593 164.837138 BFGS: 102 12:03:44 -152.299007 121.793172 BFGS: 103 12:03:44 -153.428626 99.845109 BFGS: 104 12:03:44 -154.529044 83.952685 BFGS: 105 12:03:44 -155.591624 72.540895 BFGS: 106 12:03:44 -156.632243 63.893767 BFGS: 107 12:03:44 -157.638103 57.263760 BFGS: 108 12:03:44 -158.616151 51.579613 BFGS: 109 12:03:44 -159.587715 46.121787 BFGS: 110 12:03:44 -160.541708 40.926489 BFGS: 111 12:03:44 -161.480901 36.406763 BFGS: 112 12:03:44 -162.412193 33.099141 BFGS: 113 12:03:44 -163.340038 30.801234 BFGS: 114 12:03:44 -164.256960 29.081171 BFGS: 115 12:03:45 -165.175602 27.736515 BFGS: 116 12:03:45 -166.099397 26.558746 BFGS: 117 12:03:45 -167.087583 25.587849 BFGS: 118 12:03:45 -168.167582 24.756098 BFGS: 119 12:03:45 -169.350964 23.955228 BFGS: 120 12:03:45 -170.641959 23.095718 BFGS: 121 12:03:45 -172.039992 22.131386 BFGS: 122 12:03:45 -173.509645 21.023808 BFGS: 123 12:03:45 -175.038276 20.388574 BFGS: 124 12:03:45 -176.614223 23.263855 BFGS: 125 12:03:45 -178.197258 26.274458 BFGS: 126 12:03:45 -179.767748 28.923115 BFGS: 127 12:03:45 -181.335500 31.319028 BFGS: 128 12:03:45 -182.901010 33.639784 BFGS: 129 12:03:45 -184.465315 36.028442 BFGS: 130 12:03:45 -186.020536 38.532819 BFGS: 131 12:03:45 -187.569636 41.270345 BFGS: 132 12:03:45 -189.121838 44.249479 BFGS: 133 12:03:45 -190.673789 47.611716 BFGS: 134 12:03:45 -192.246240 51.454175 BFGS: 135 12:03:45 -193.839779 55.607271 BFGS: 136 12:03:45 -195.464445 59.690435 BFGS: 137 12:03:45 -197.061498 62.577607 BFGS: 138 12:03:45 -198.623353 61.650258 BFGS: 139 12:03:45 -200.144156 56.143969 BFGS: 140 12:03:45 -201.750059 53.030223 BFGS: 141 12:03:45 -203.133994 55.421215 BFGS: 142 12:03:45 -205.295718 50.244153 BFGS: 143 12:03:45 -207.769177 42.155701 BFGS: 144 12:03:45 -209.852641 38.255459 BFGS: 145 12:03:45 -211.439313 42.849256 BFGS: 146 12:03:45 -212.503371 35.567154 BFGS: 147 12:03:45 -213.634940 43.223292 BFGS: 148 12:03:45 -214.717708 55.284868 BFGS: 149 12:03:45 -215.571046 58.335924 BFGS: 150 12:03:45 -216.506028 62.641579 BFGS: 151 12:03:45 -217.536262 61.705518 BFGS: 152 12:03:45 -218.651407 60.726587 BFGS: 153 12:03:45 -219.799565 57.490288 BFGS: 154 12:03:45 -221.015986 53.811369 BFGS: 155 12:03:45 -222.284103 48.679708 BFGS: 156 12:03:46 -223.619006 42.202756 BFGS: 157 12:03:46 -225.018521 34.307952 BFGS: 158 12:03:46 -226.445590 33.184206 BFGS: 159 12:03:46 -227.842236 44.132145 BFGS: 160 12:03:46 -229.077986 69.073633 BFGS: 161 12:03:46 -230.369718 72.578190 BFGS: 162 12:03:46 -231.472090 162.359288 BFGS: 163 12:03:46 -232.576035 71.333352 BFGS: 164 12:03:46 -231.927803 1698.369592 BFGS: 165 12:03:46 -232.715591 472.745986 BFGS: 166 12:03:46 -230.853197 157.307484 BFGS: 167 12:03:46 -233.362294 188.883291 BFGS: 168 12:03:46 -234.285322 289.785087 BFGS: 169 12:03:46 -235.712291 151.422502 BFGS: 170 12:03:46 -236.955838 120.905798 BFGS: 171 12:03:46 -238.189003 110.065392 BFGS: 172 12:03:46 -239.435518 108.026796 BFGS: 173 12:03:46 -240.585653 105.180433 BFGS: 174 12:03:46 -241.418735 95.839283 BFGS: 175 12:03:46 -242.032119 108.882876 BFGS: 176 12:03:46 -241.393445 227.585805 BFGS: 177 12:03:46 -242.752856 128.799152 BFGS: 178 12:03:46 -242.796803 181.943088 BFGS: 179 12:03:46 -243.958575 88.033580 BFGS: 180 12:03:46 -244.432496 96.560507 BFGS: 181 12:03:46 -244.915485 103.189386 BFGS: 182 12:03:46 -245.408787 109.580455 BFGS: 183 12:03:46 -245.904800 116.278942 BFGS: 184 12:03:46 -246.399489 123.596787 BFGS: 185 12:03:46 -246.887139 130.784769 BFGS: 186 12:03:46 -247.363297 136.858294 BFGS: 187 12:03:46 -247.825698 141.614518 BFGS: 188 12:03:46 -248.276953 145.122188 BFGS: 189 12:03:46 -248.718910 147.005428 BFGS: 190 12:03:46 -249.153396 146.796788 BFGS: 191 12:03:46 -249.571025 143.228200 BFGS: 192 12:03:46 -249.951112 145.026113 BFGS: 193 12:03:46 -250.325501 128.124825 BFGS: 194 12:03:46 -250.552275 1688.252091 BFGS: 195 12:03:46 -249.422423 7398.166256 BFGS: 196 12:03:46 -249.858306 3598.264132 BFGS: 197 12:03:46 -251.118446 7784.442549 BFGS: 198 12:03:46 -248.825208 9352.460842 BFGS: 199 12:03:46 -249.968803 6179.612456 BFGS: 200 12:03:46 -251.123527 2617.745136 BFGS: 201 12:03:46 -251.696859 665.575260 BFGS: 202 12:03:46 -252.299406 602.548655 BFGS: 203 12:03:46 -252.649775 1167.453746 BFGS: 204 12:03:46 -253.060444 1420.903567 BFGS: 205 12:03:46 -253.456897 1513.565613 BFGS: 206 12:03:46 -253.821908 1491.850978 BFGS: 207 12:03:46 -254.170151 1411.232010 BFGS: 208 12:03:46 -254.504136 1302.856350 BFGS: 209 12:03:46 -254.849281 1185.419093 BFGS: 210 12:03:46 -255.176192 1060.609163 BFGS: 211 12:03:46 -255.402289 950.119625 BFGS: 212 12:03:46 -255.360431 841.144578 BFGS: 213 12:03:46 -255.728168 819.076432 BFGS: 214 12:03:46 -255.754667 752.300247 BFGS: 215 12:03:46 -256.021060 676.294064 BFGS: 216 12:03:46 -256.089727 495.089602 BFGS: 217 12:03:46 -256.270746 463.863478 BFGS: 218 12:03:46 -256.433473 449.897757 BFGS: 219 12:03:46 -256.609672 426.446390 BFGS: 220 12:03:47 -256.207974 2103.924773 BFGS: 221 12:03:47 -256.645989 301.489837 BFGS: 222 12:03:47 -256.828145 165.029705 BFGS: 223 12:03:47 -256.792338 742.108322 BFGS: 224 12:03:47 -256.970461 74.282131 BFGS: 225 12:03:47 -257.037980 136.336651 BFGS: 226 12:03:47 -257.136572 237.922634 BFGS: 227 12:03:47 -257.211060 283.576546 BFGS: 228 12:03:47 -257.290346 287.350365 BFGS: 229 12:03:47 -257.379505 241.983358 BFGS: 230 12:03:47 -257.503857 293.599476 BFGS: 231 12:03:47 -257.636383 447.017249 BFGS: 232 12:03:47 -257.787867 528.766795 BFGS: 233 12:03:47 -257.941685 259.677339 BFGS: 234 12:03:47 -258.082037 219.052204 BFGS: 235 12:03:47 -258.198733 578.038637 BFGS: 236 12:03:47 -258.330670 428.239219 BFGS: 237 12:03:47 -258.478853 261.932666 BFGS: 238 12:03:47 -258.596965 212.285173 BFGS: 239 12:03:47 -258.721600 177.911434 BFGS: 240 12:03:47 -258.860167 166.091624 BFGS: 241 12:03:47 -259.019055 274.480046 BFGS: 242 12:03:47 -259.130424 274.677115 BFGS: 243 12:03:47 -259.296697 262.340471 BFGS: 244 12:03:47 -259.417879 433.926592 BFGS: 245 12:03:47 -259.473998 7744.090375 BFGS: 246 12:03:47 -259.559533 8638.282874 BFGS: 247 12:03:47 -259.696202 973.706052 BFGS: 248 12:03:47 -259.785653 2592.997896 BFGS: 249 12:03:47 -259.897205 1519.971547 BFGS: 250 12:03:47 -259.980920 1414.742142 BFGS: 251 12:03:47 -260.063334 1244.027057 BFGS: 252 12:03:47 -260.140238 1105.375740 BFGS: 253 12:03:47 -260.215641 983.867838 BFGS: 254 12:03:47 -260.288017 871.009323 BFGS: 255 12:03:47 -260.351824 767.661223 BFGS: 256 12:03:47 -260.413036 643.235150 BFGS: 257 12:03:47 -260.467692 521.668256 BFGS: 258 12:03:47 -260.520280 402.765452 BFGS: 259 12:03:47 -260.563837 358.945848 BFGS: 260 12:03:47 -260.602241 356.275770 BFGS: 261 12:03:47 -260.637708 348.257937 BFGS: 262 12:03:47 -260.683878 315.817647 BFGS: 263 12:03:47 -260.753186 610.130550 BFGS: 264 12:03:47 -260.826001 986.508509 BFGS: 265 12:03:47 -260.935729 1040.310646 BFGS: 266 12:03:47 -261.047711 854.189617 BFGS: 267 12:03:47 -261.156211 669.190467 BFGS: 268 12:03:47 -261.230907 634.808867 BFGS: 269 12:03:47 -261.302069 659.335639 BFGS: 270 12:03:47 -261.376166 758.550322 BFGS: 271 12:03:47 -261.440788 886.385774 BFGS: 272 12:03:47 -261.488705 756.297091 BFGS: 273 12:03:47 -261.554726 299.651067 BFGS: 274 12:03:47 -261.629843 1015.771098 BFGS: 275 12:03:47 -261.698075 1904.055886 BFGS: 276 12:03:47 -261.786176 1765.715869 BFGS: 277 12:03:47 -261.852492 1391.601282 BFGS: 278 12:03:47 -261.909130 1069.793586 BFGS: 279 12:03:47 -261.964320 754.425672 BFGS: 280 12:03:47 -262.020577 657.226915 BFGS: 281 12:03:47 -262.073861 837.699559 BFGS: 282 12:03:47 -262.130674 1109.848421 BFGS: 283 12:03:47 -262.191693 1374.300664 BFGS: 284 12:03:48 -262.256797 1610.201713 BFGS: 285 12:03:48 -262.324506 1813.140604 BFGS: 286 12:03:48 -262.396527 1997.968716 BFGS: 287 12:03:48 -262.466139 2147.676407 BFGS: 288 12:03:48 -262.538766 2303.544441 BFGS: 289 12:03:48 -262.617793 2479.743297 BFGS: 290 12:03:48 -262.711952 2671.897317 BFGS: 291 12:03:48 -262.820362 2823.154558 BFGS: 292 12:03:48 -262.939918 2804.571022 BFGS: 293 12:03:48 -263.075047 2701.290105 BFGS: 294 12:03:48 -263.215090 2361.045033 BFGS: 295 12:03:48 -263.371711 1997.469424 BFGS: 296 12:03:48 -263.541356 1492.514103 BFGS: 297 12:03:48 -263.760451 1107.261261 BFGS: 298 12:03:48 -263.956472 842.198539 BFGS: 299 12:03:48 -264.123579 690.208070 BFGS: 300 12:03:48 -264.284980 554.436676 BFGS: 301 12:03:48 -264.433134 454.499314 BFGS: 302 12:03:48 -264.542075 381.387047 BFGS: 303 12:03:48 -264.666579 344.489411 BFGS: 304 12:03:48 -264.771547 415.649191 BFGS: 305 12:03:48 -264.872660 571.096928 BFGS: 306 12:03:48 -265.010778 931.222771 BFGS: 307 12:03:48 -265.083391 1443.762557 BFGS: 308 12:03:48 -265.142584 1731.318948 BFGS: 309 12:03:48 -265.203808 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12:06:50 -415.273586 345444.419977 BFGS: 8787 12:06:50 -415.314180 270602.788476 BFGS: 8788 12:06:50 -415.349287 291268.827117 BFGS: 8789 12:06:50 -415.332016 149795.412366 BFGS: 8790 12:06:50 -415.319440 485859.216633 BFGS: 8791 12:06:50 -415.308027 345662.745107 BFGS: 8792 12:06:50 -415.360290 127872.981844 BFGS: 8793 12:06:50 -415.288659 427982.650936 BFGS: 8794 12:06:50 -415.358220 270109.132932 BFGS: 8795 12:06:50 -415.269064 697744.710127 BFGS: 8796 12:06:50 -415.331473 273965.011975 BFGS: 8797 12:06:50 -415.298996 166767.902022 BFGS: 8798 12:06:50 -415.338818 193065.905276 BFGS: 8799 12:06:50 -415.373609 324970.614308 BFGS: 8800 12:06:50 -415.379399 333001.340713 BFGS: 8801 12:06:50 -415.359441 284303.003210 BFGS: 8802 12:06:50 -415.377826 361080.091211 BFGS: 8803 12:06:50 -415.365974 275116.139474 BFGS: 8804 12:06:50 -415.322564 448974.317858 BFGS: 8805 12:06:50 -415.311648 303130.193475 BFGS: 8806 12:06:50 -415.274019 409784.029132 BFGS: 8807 12:06:50 -415.301772 426214.942347 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272381.551631 BFGS: 9762 12:07:04 -415.353318 558702.093582 BFGS: 9763 12:07:04 -415.400982 376895.584311 BFGS: 9764 12:07:04 -415.392766 399377.624021 BFGS: 9765 12:07:04 -415.339816 538119.435281 BFGS: 9766 12:07:04 -415.323813 307842.555784 BFGS: 9767 12:07:04 -415.346337 501447.976482 BFGS: 9768 12:07:04 -415.365066 522414.403134 BFGS: 9769 12:07:04 -415.387864 487385.014591 BFGS: 9770 12:07:04 -415.379171 445528.744490 BFGS: 9771 12:07:04 -415.384003 352808.545268 BFGS: 9772 12:07:04 -415.397441 386318.602170 BFGS: 9773 12:07:04 -415.366747 349101.416922 BFGS: 9774 12:07:04 -415.385985 353810.957104 BFGS: 9775 12:07:04 -415.394190 386293.422902 BFGS: 9776 12:07:04 -415.382808 522635.254599 BFGS: 9777 12:07:04 -415.384624 286315.214440 BFGS: 9778 12:07:04 -415.369681 384511.397534 BFGS: 9779 12:07:04 -415.330337 364516.799412 BFGS: 9780 12:07:04 -415.387211 452507.864483 BFGS: 9781 12:07:04 -415.366424 598358.314746 BFGS: 9782 12:07:04 -415.393844 413379.750184 BFGS: 9783 12:07:04 -415.322030 264738.378082 BFGS: 9784 12:07:04 -415.386628 417403.936510 BFGS: 9785 12:07:04 -415.336615 239946.408793 BFGS: 9786 12:07:04 -415.401681 310649.788530 BFGS: 9787 12:07:04 -415.366078 547666.623525 BFGS: 9788 12:07:04 -415.399313 315904.285073 BFGS: 9789 12:07:04 -415.393225 314988.728913 BFGS: 9790 12:07:04 -415.371044 235331.583807 BFGS: 9791 12:07:04 -415.398210 371962.163415 BFGS: 9792 12:07:04 -415.353252 133278.818119 BFGS: 9793 12:07:04 -415.305071 347511.226092 BFGS: 9794 12:07:04 -415.379719 247048.478471 BFGS: 9795 12:07:04 -415.354703 506777.053073 BFGS: 9796 12:07:04 -415.352374 274245.129116 BFGS: 9797 12:07:05 -415.339983 308274.500570 BFGS: 9798 12:07:05 -415.363135 401226.749118 BFGS: 9799 12:07:05 -415.383326 440122.372621 BFGS: 9800 12:07:05 -415.362521 519728.602887 BFGS: 9801 12:07:05 -415.365944 346715.909255 BFGS: 9802 12:07:05 -415.377878 248147.625645 BFGS: 9803 12:07:05 -415.389897 336917.597900 BFGS: 9804 12:07:05 -415.355160 580599.732153 BFGS: 9805 12:07:05 -415.364872 610823.483526 BFGS: 9806 12:07:05 -415.363482 359553.782367 BFGS: 9807 12:07:05 -415.385504 461467.798898 BFGS: 9808 12:07:05 -415.388307 367561.213601 BFGS: 9809 12:07:05 -415.383176 528165.861762 BFGS: 9810 12:07:05 -415.357067 200847.900282 BFGS: 9811 12:07:05 -415.383258 397736.179249 BFGS: 9812 12:07:05 -415.399380 297572.437107 BFGS: 9813 12:07:05 -415.398717 333830.032384 BFGS: 9814 12:07:05 -415.372162 295755.996597 BFGS: 9815 12:07:05 -415.376266 427088.532280 BFGS: 9816 12:07:05 -415.391869 384792.527370 BFGS: 9817 12:07:05 -415.386544 241680.294235 BFGS: 9818 12:07:05 -415.380201 481811.160990 BFGS: 9819 12:07:05 -415.392419 282361.930918 BFGS: 9820 12:07:05 -415.408729 376244.640215 BFGS: 9821 12:07:05 -415.409294 380117.375002 BFGS: 9822 12:07:05 -415.401372 363224.702057 BFGS: 9823 12:07:05 -415.401933 396997.355133 BFGS: 9824 12:07:05 -415.406829 362352.426125 BFGS: 9825 12:07:05 -415.396408 413906.484113 BFGS: 9826 12:07:05 -415.396005 291388.392162 BFGS: 9827 12:07:05 -415.408424 371522.398167 BFGS: 9828 12:07:05 -415.409169 370577.223100 BFGS: 9829 12:07:05 -415.408980 379758.981656 BFGS: 9830 12:07:05 -415.409507 368969.221783 BFGS: 9831 12:07:05 -415.409138 341962.403645 BFGS: 9832 12:07:05 -415.392740 473546.135867 BFGS: 9833 12:07:05 -415.386398 222185.028836 BFGS: 9834 12:07:05 -415.352336 430584.991865 BFGS: 9835 12:07:05 -415.356270 336384.254713 BFGS: 9836 12:07:05 -415.378741 150643.308360 BFGS: 9837 12:07:05 -415.392334 219695.340871 BFGS: 9838 12:07:05 -415.398974 307376.146888 BFGS: 9839 12:07:05 -415.403021 380770.000689 BFGS: 9840 12:07:05 -415.402935 378665.333255 BFGS: 9841 12:07:05 -415.401340 438963.095033 BFGS: 9842 12:07:05 -415.395738 471628.218788 BFGS: 9843 12:07:05 -415.369500 465265.946963 BFGS: 9844 12:07:05 -415.364882 326679.593620 BFGS: 9845 12:07:05 -415.303521 566912.448193 BFGS: 9846 12:07:05 -415.323416 416793.508046 BFGS: 9847 12:07:05 -415.358239 190123.368527 BFGS: 9848 12:07:06 -415.372823 272310.255759 BFGS: 9849 12:07:06 -415.374902 312231.954181 BFGS: 9850 12:07:06 -415.364773 410122.386754 BFGS: 9851 12:07:06 -415.360937 350324.014089 BFGS: 9852 12:07:06 -415.383919 289236.678536 BFGS: 9853 12:07:06 -415.391093 490027.786916 BFGS: 9854 12:07:06 -415.302799 416634.376754 BFGS: 9855 12:07:06 -415.371413 342909.859667 BFGS: 9856 12:07:06 -415.384484 285661.539930 BFGS: 9857 12:07:06 -415.361728 450555.304372 BFGS: 9858 12:07:06 -415.391837 288225.608908 BFGS: 9859 12:07:06 -415.383267 443035.983259 BFGS: 9860 12:07:06 -415.391556 354481.249893 BFGS: 9861 12:07:06 -415.389540 487460.470663 BFGS: 9862 12:07:06 -415.311727 375145.097218 BFGS: 9863 12:07:06 -415.384026 410695.200387 BFGS: 9864 12:07:06 -415.258014 1408842.759051 BFGS: 9865 12:07:06 -415.307261 859228.856814 BFGS: 9866 12:07:06 -415.366953 417063.436547 BFGS: 9867 12:07:06 -415.346387 396422.845582 BFGS: 9868 12:07:06 -415.381324 294154.987426 BFGS: 9869 12:07:06 -415.385984 325301.692896 BFGS: 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374250.632539 BFGS: 9892 12:07:06 -415.403958 386514.073815 BFGS: 9893 12:07:06 -415.405483 453245.348257 BFGS: 9894 12:07:06 -415.394896 404054.617707 BFGS: 9895 12:07:06 -415.406364 314897.592316 BFGS: 9896 12:07:06 -415.390830 566216.428664 BFGS: 9897 12:07:06 -415.393599 227743.948200 BFGS: 9898 12:07:06 -415.394269 515907.269019 BFGS: 9899 12:07:06 -415.396911 463065.643706 BFGS: 9900 12:07:06 -415.400007 482837.120855 BFGS: 9901 12:07:06 -415.410556 369975.658554 BFGS: 9902 12:07:06 -415.410972 366238.819174 BFGS: 9903 12:07:06 -415.410649 395319.929616 BFGS: 9904 12:07:06 -415.400015 352032.287425 BFGS: 9905 12:07:06 -415.394951 297142.323841 BFGS: 9906 12:07:06 -415.403193 371255.125234 BFGS: 9907 12:07:06 -415.331438 671937.562962 BFGS: 9908 12:07:06 -415.388698 492709.386441 BFGS: 9909 12:07:06 -415.395857 405576.594308 BFGS: 9910 12:07:06 -415.387855 380303.663188 BFGS: 9911 12:07:06 -415.353568 140438.757792 BFGS: 9912 12:07:06 -415.391758 312317.401728 BFGS: 9913 12:07:06 -415.392208 329965.122679 BFGS: 9914 12:07:06 -415.355964 640235.809899 BFGS: 9915 12:07:06 -415.359558 541390.101828 BFGS: 9916 12:07:07 -415.394061 295269.101749 BFGS: 9917 12:07:07 -415.374666 331440.921442 BFGS: 9918 12:07:07 -415.387493 462349.529291 BFGS: 9919 12:07:07 -415.390565 464798.629649 BFGS: 9920 12:07:07 -415.402054 409176.032288 BFGS: 9921 12:07:07 -415.409502 428998.690614 BFGS: 9922 12:07:07 -415.412120 411381.258606 BFGS: 9923 12:07:07 -415.409155 463465.815372 BFGS: 9924 12:07:07 -415.404958 391338.234409 BFGS: 9925 12:07:07 -415.409901 448569.271667 BFGS: 9926 12:07:07 -415.402313 456284.617049 BFGS: 9927 12:07:07 -415.398725 373635.635439 BFGS: 9928 12:07:07 -415.409315 394125.964094 BFGS: 9929 12:07:07 -415.404000 400854.976930 BFGS: 9930 12:07:07 -415.410128 407823.455031 BFGS: 9931 12:07:07 -415.394262 582351.776953 BFGS: 9932 12:07:07 -415.407091 375780.826604 BFGS: 9933 12:07:07 -415.408718 431155.538233 BFGS: 9934 12:07:07 -415.393113 575758.606502 BFGS: 9935 12:07:07 -415.385425 396063.121608 BFGS: 9936 12:07:07 -414.861999 1943652.007961 BFGS: 9937 12:07:07 -415.006451 1113066.289969 BFGS: 9938 12:07:07 -415.037407 1229576.660597 BFGS: 9939 12:07:07 -415.051515 1312533.995648 BFGS: 9940 12:07:07 -415.144466 899571.766153 BFGS: 9941 12:07:07 -415.231866 661595.033536 BFGS: 9942 12:07:07 -415.298743 593098.269829 BFGS: 9943 12:07:07 -415.298768 591130.720693 BFGS: 9944 12:07:07 -415.325147 507950.059746 BFGS: 9945 12:07:07 -415.254481 510069.658607 BFGS: 9946 12:07:07 -415.294641 490413.521591 BFGS: 9947 12:07:07 -415.239373 567017.699638 BFGS: 9948 12:07:07 -414.919691 1264447.142784 BFGS: 9949 12:07:07 -415.034787 1249446.996223 BFGS: 9950 12:07:07 -415.086540 1166142.986956 BFGS: 9951 12:07:07 -415.138133 1099506.156127 BFGS: 9952 12:07:07 -415.247310 753258.703959 BFGS: 9953 12:07:07 -415.220478 686779.487597 BFGS: 9954 12:07:07 -415.317844 532966.061595 BFGS: 9955 12:07:07 -415.363033 307809.169781 BFGS: 9956 12:07:07 -415.330916 343544.902936 BFGS: 9957 12:07:07 -415.392540 367712.312939 BFGS: 9958 12:07:07 -415.392257 332770.535060 BFGS: 9959 12:07:07 -415.406750 400104.643674 BFGS: 9960 12:07:07 -415.402893 394296.808899 BFGS: 9961 12:07:07 -415.361656 448012.758176 BFGS: 9962 12:07:07 -415.348390 410513.897526 BFGS: 9963 12:07:07 -415.354646 457974.233965 BFGS: 9964 12:07:07 -415.327908 356167.717905 BFGS: 9965 12:07:07 -415.348789 418403.496180 BFGS: 9966 12:07:07 -415.371369 447915.135726 BFGS: 9967 12:07:07 -415.401719 377242.082600 BFGS: 9968 12:07:07 -415.385515 315649.121818 BFGS: 9969 12:07:07 -415.383189 279809.304436 BFGS: 9970 12:07:07 -415.407587 371251.661739 BFGS: 9971 12:07:07 -415.373245 365063.713212 BFGS: 9972 12:07:07 -415.394692 347171.052753 BFGS: 9973 12:07:07 -415.380385 416232.334263 BFGS: 9974 12:07:07 -415.397041 369435.673537 BFGS: 9975 12:07:07 -415.342249 464620.051833 BFGS: 9976 12:07:07 -415.385222 409563.964847 BFGS: 9977 12:07:07 -415.373348 363973.501762 BFGS: 9978 12:07:07 -415.390477 363164.802399 BFGS: 9979 12:07:07 -415.391789 340781.469239 BFGS: 9980 12:07:07 -415.372517 407814.901603 BFGS: 9981 12:07:07 -415.382425 379542.181493 BFGS: 9982 12:07:07 -415.393899 370318.031436 BFGS: 9983 12:07:07 -415.403189 331085.130768 BFGS: 9984 12:07:07 -415.375198 491188.275185 BFGS: 9985 12:07:07 -415.399391 335408.332601 BFGS: 9986 12:07:07 -415.371496 453622.417505 BFGS: 9987 12:07:07 -415.358175 512384.993809 BFGS: 9988 12:07:07 -415.394716 402529.744790 BFGS: 9989 12:07:07 -415.349742 390091.998034 BFGS: 9990 12:07:07 -415.391587 312926.286856 BFGS: 9991 12:07:07 -415.383411 331237.814481 BFGS: 9992 12:07:07 -415.388924 368783.571668 BFGS: 9993 12:07:07 -415.350646 343353.151919 BFGS: 9994 12:07:08 -415.371211 453265.184459 BFGS: 9995 12:07:08 -415.378843 335574.010913 BFGS: 9996 12:07:08 -415.368124 403716.338504 BFGS: 9997 12:07:08 -415.360088 249523.407393 BFGS: 9998 12:07:08 -415.354976 156232.374336 BFGS: 9999 12:07:08 -415.390675 233991.298443 BFGS: 10000 12:07:08 -415.401110 280627.579038 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 309350.43540486315 eV/Angstrom Maximum stress component: 0.026695981251151486 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 = [[4.91852754e-01 9.83749592e-01 8.65390130e-01] [5.08147246e-01 1.62504081e-02 1.34609870e-01] [7.68936057e-01 9.48511287e-01 3.28687813e-01] [2.31063943e-01 5.14887132e-02 6.71312187e-01] [1.70601037e-01 3.43952314e-01 3.21855161e-01] [8.29398963e-01 6.56047686e-01 6.78144839e-01] [5.31292355e-01 4.97083570e-01 1.33371300e-01] [4.68707645e-01 5.02916430e-01 8.66628700e-01] [1.79629908e-01 9.48431683e-01 3.28402532e-01] [8.20370092e-01 5.15683172e-02 6.71597468e-01] [4.12770120e-02 5.06684920e-01 8.68166990e-01] [9.58722988e-01 4.93315080e-01 1.31833010e-01] [3.76725971e-01 7.52868568e-01 4.99230226e-01] [6.23274029e-01 2.47131432e-01 5.00769774e-01] [9.99988476e-01 9.99977062e-01 9.99998227e-01] [1.15235145e-05 2.29376552e-05 1.77273658e-06] [1.14943754e-05 2.28793863e-05 1.76844458e-06] [9.99988506e-01 9.99977121e-01 9.99998232e-01] [2.94741704e-01 5.90968594e-01 5.00314124e-01] [7.05258296e-01 4.09031406e-01 4.99685876e-01] [9.99999938e-01 5.98235463e-08 9.99999985e-01] [6.23678164e-08 9.99999940e-01 1.52157174e-08]] cellpar = Cell([[3.313640192912097, -2.518873068474929, -2.0958288917380585], [0.5262038156141032, 4.67141965872041, 0.4274970353133558], [2.96133522733432, -1.3023181238810855, 6.246479308950703]]) forces = [[ 2.07706884e-02 -2.86422365e-02 -1.55756813e-01] [-2.07706884e-02 2.86422365e-02 1.55756813e-01] [-1.13253039e-01 -2.16746896e-01 1.82342575e-01] [ 1.13253039e-01 2.16746896e-01 -1.82342575e-01] [ 4.91649273e-01 6.60512469e-01 -5.38482545e-01] [-4.91649273e-01 -6.60512469e-01 5.38482545e-01] [-2.30527681e-01 1.37104817e-01 -8.55341760e-02] [ 2.30527681e-01 -1.37104817e-01 8.55341760e-02] [ 7.00083061e-02 1.32655872e-01 3.38820396e-01] [-7.00083061e-02 -1.32655872e-01 -3.38820396e-01] [-6.10504277e-02 1.75203493e-02 1.28933356e-01] [ 6.10504277e-02 -1.75203493e-02 -1.28933356e-01] [-1.99275529e-01 5.23153826e-01 3.21663828e-01] [ 1.99275529e-01 -5.23153826e-01 -3.21663828e-01] [-3.08235402e+05 2.16324619e+05 -1.42676083e+05] [ 3.08235402e+05 -2.16324619e+05 1.42676083e+05] [-3.09350435e+05 2.17023220e+05 -1.45182111e+05] [ 3.09350435e+05 -2.17023220e+05 1.45182111e+05] [ 1.04572180e-01 -2.44658646e-01 3.66365402e-01] [-1.04572180e-01 2.44658646e-01 -3.66365402e-01] [-1.70740873e+05 -9.31182490e+04 4.34126410e+04] [ 1.70740873e+05 9.31182490e+04 -4.34126410e+04]] stress = [ 0.02669598 0.00837998 -0.01585487 0.00129725 0.02109854 0.00066032] energy per atom = -18.88186862305465 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 1 because of error while adding or validating property: ERROR: unexpected error from aflow command aflow --np=1 --proto=A7B4_aP22_2_7i_4i --params=5.7463,0.79649514,1.0273393,104.8512,72.13,74.1915,0.2134664,0.21374209,0.2998748,0.7542425,0.35208677,0.23548739,0.094924939,0.094884119,0.88206385,0.68504386,0.2371013,0.79843507,0.38350891,0.49944289,0.38564191,0.97294845,0.61381891,0.29294251,0.6837446,0.6702115,0.024229709,0.50001047,2.5326556e-05,0.50002785,0.49999104,0.99997372,0.49997069,0.50011464,0.0002944167,0.50032433,0.50001047,2.5332569e-05,0.50002786 , error code = 14 stderr: EEEEE ---------------------------------------------------------------------------------------------------------------------------- EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): ERROR 14 in anrl::containsDuplicateWyckoffCoordinate():: Input Error (illegal parameter) - [dir=/mmfs1/scratch/bwaters2/bwaters/job-7b2336ef-d74a-492a-a36b-af48aa0c3b17-007-6432ab65-f3ce-4d54-a84d-cbe2965bedf0/TE_462252167002_000-and-SM_513612626462_000-1680887979/staged_job_files/repository/te/EquilibriumCrystalStructure_A7B4_aP22_2_7i_4i_OTi__TE_462252167002_000/] - [user=bwaters2] - [host=c001.cluster] - [PID=847213] - [date=Fri Apr 7 12:07:15 2023] - [aflow_anrl.cpp] EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): Contains duplicate Wyckoff letters with the same degrees of freedom: 0.50001046999999998466,2.5326555999999998686e-05,0.50002785000000005144 - [dir=/mmfs1/scratch/bwaters2/bwaters/job-7b2336ef-d74a-492a-a36b-af48aa0c3b17-007-6432ab65-f3ce-4d54-a84d-cbe2965bedf0/TE_462252167002_000-and-SM_513612626462_000-1680887979/staged_job_files/repository/te/EquilibriumCrystalStructure_A7B4_aP22_2_7i_4i_OTi__TE_462252167002_000/] - [user=bwaters2] - [host=c001.cluster] - [PID=847213] - [date=Fri Apr 7 12:07:15 2023] - [aflow_anrl.cpp] EEEEE ----------------------------------------------------------------------------------------------------------------------------  No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2