element(s): ['O', 'Ti'] AFLOW prototype label: A5B3_mC32_12_5i_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['10.1217', '0.38359169', '1.4395902', '135', '0.038526907', '0.2643734', '0.82665039', '0.87914359', '0.56785249', '0.61169687', '0.61008107', '0.92442243', '0.25161229', '0.56166863', '0.43908321', '0.24570297', '0.92189657', '0.059019754', '0.30035526', '0.4359548'] Parameter values for parameter set 1: ['9.9021', '0.39211884', '0.97456095', '88.3345', '0.32222634', '0.060025239', '0.76336538', '0.24441305', '0.41094947', '0.34438608', '0.04711145', '0.15702864', '0.13497448', '0.44172838', '0.87400951', '0.043482899', '0.22236297', '0.26547103', '0.94622108', '0.36770786'] Parameter values for parameter set 2: ['10.2754', '0.38200946', '0.93255737', '89.2028', '0.23420874', '0.75166158', '0.044270641', '0.15390744', '0.11933653', '0.43332924', '0.31653263', '0.063396171', '0.40416166', '0.34867564', '0.77667883', '0.73651085', '0.13607711', '0.95252503', '0.062119092', '0.63318453'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.03852691 0. 0.2643734 ] [0.82665039 0. 0.87914359] [0.56785249 0. 0.61169687] [0.61008107 0. 0.92442243] [0.25161229 0. 0.56166863] [0.43908321 0. 0.24570297] [0.92189657 0. 0.05901975] [0.30035526 0. 0.4359548 ]] spacegroup = 12 cell = [[10.1217, 0, 0], [0, 3.8826, 0], [-10.303323619347, 0, 10.303323619347]] ========================================= Step Time Energy fmax BFGS: 0 19:08:13 -118.310535 4.481941 BFGS: 1 19:08:14 -119.673424 4.427600 BFGS: 2 19:08:14 -121.007246 4.358189 BFGS: 3 19:08:14 -122.274644 4.272939 BFGS: 4 19:08:15 -123.449420 4.172888 BFGS: 5 19:08:15 -124.522594 4.070644 BFGS: 6 19:08:16 -125.498671 3.962864 BFGS: 7 19:08:16 -126.397749 3.862544 BFGS: 8 19:08:16 -127.257784 3.775231 BFGS: 9 19:08:17 -128.082895 3.680170 BFGS: 10 19:08:17 -128.871874 3.577133 BFGS: 11 19:08:17 -129.615787 3.472000 BFGS: 12 19:08:18 -130.308927 3.371373 BFGS: 13 19:08:18 -130.962973 3.282317 BFGS: 14 19:08:19 -131.583044 3.187129 BFGS: 15 19:08:19 -132.171861 3.110196 BFGS: 16 19:08:19 -132.737157 3.036292 BFGS: 17 19:08:20 -133.238888 2.754893 BFGS: 18 19:08:20 -133.658489 2.545070 BFGS: 19 19:08:20 -134.033076 2.361728 BFGS: 20 19:08:21 -134.373327 2.195248 BFGS: 21 19:08:21 -134.686617 2.032688 BFGS: 22 19:08:22 -134.975513 1.925423 BFGS: 23 19:08:22 -135.241134 1.846592 BFGS: 24 19:08:22 -135.486040 1.782761 BFGS: 25 19:08:23 -135.715219 1.718671 BFGS: 26 19:08:23 -135.931628 1.663132 BFGS: 27 19:08:24 -136.137875 1.619311 BFGS: 28 19:08:24 -136.337448 1.568872 BFGS: 29 19:08:24 -136.536764 1.511411 BFGS: 30 19:08:24 -136.740615 1.478401 BFGS: 31 19:08:25 -136.987644 1.633761 BFGS: 32 19:08:25 -137.264801 1.787084 BFGS: 33 19:08:26 -137.585693 1.946240 BFGS: 34 19:08:26 -137.961085 2.120341 BFGS: 35 19:08:26 -138.393709 2.316799 BFGS: 36 19:08:27 -138.875455 2.507351 BFGS: 37 19:08:27 -139.390911 2.677079 BFGS: 38 19:08:27 -139.923677 2.813553 BFGS: 39 19:08:28 -140.461967 2.920488 BFGS: 40 19:08:28 -140.992195 3.006468 BFGS: 41 19:08:29 -141.481179 3.034168 BFGS: 42 19:08:29 -141.970519 3.050411 BFGS: 43 19:08:29 -142.456381 3.050186 BFGS: 44 19:08:30 -142.932767 3.030302 BFGS: 45 19:08:30 -143.396256 2.993408 BFGS: 46 19:08:31 -143.843989 2.941820 BFGS: 47 19:08:31 -144.274515 2.876890 BFGS: 48 19:08:32 -144.687443 2.804262 BFGS: 49 19:08:32 -145.083812 2.725656 BFGS: 50 19:08:32 -145.465738 2.643907 BFGS: 51 19:08:33 -145.833119 2.555638 BFGS: 52 19:08:33 -146.186130 2.461143 BFGS: 53 19:08:33 -146.524879 2.360479 BFGS: 54 19:08:34 -146.849972 2.253091 BFGS: 55 19:08:34 -147.161556 2.138510 BFGS: 56 19:08:35 -147.461570 2.013766 BFGS: 57 19:08:35 -147.757003 1.891428 BFGS: 58 19:08:35 -148.048022 1.771247 BFGS: 59 19:08:36 -148.334688 1.653337 BFGS: 60 19:08:36 -148.617202 1.538135 BFGS: 61 19:08:37 -148.895929 1.425255 BFGS: 62 19:08:37 -149.171479 1.314923 BFGS: 63 19:08:37 -149.444683 1.206623 BFGS: 64 19:08:38 -149.716101 1.099680 BFGS: 65 19:08:38 -149.986046 0.992950 BFGS: 66 19:08:38 -150.253644 0.873208 BFGS: 67 19:08:38 -150.518567 0.815871 BFGS: 68 19:08:39 -150.778003 0.822806 BFGS: 69 19:08:39 -151.026807 0.882902 BFGS: 70 19:08:39 -151.269799 0.910333 BFGS: 71 19:08:40 -151.508308 0.925972 BFGS: 72 19:08:40 -151.742156 0.930267 BFGS: 73 19:08:41 -151.964790 0.888081 BFGS: 74 19:08:41 -152.173058 0.859587 BFGS: 75 19:08:41 -152.363889 0.838167 BFGS: 76 19:08:42 -152.530095 0.810195 BFGS: 77 19:08:42 -152.670927 0.785970 BFGS: 78 19:08:42 -152.796275 0.802466 BFGS: 79 19:08:43 -152.918653 0.830393 BFGS: 80 19:08:43 -153.041322 0.864830 BFGS: 81 19:08:44 -153.167800 0.901505 BFGS: 82 19:08:44 -153.304277 0.936916 BFGS: 83 19:08:44 -153.444482 1.003221 BFGS: 84 19:08:45 -153.599948 1.094047 BFGS: 85 19:08:45 -153.806394 1.168926 BFGS: 86 19:08:46 -154.063870 1.345993 BFGS: 87 19:08:46 -154.398170 1.589318 BFGS: 88 19:08:46 -154.829962 1.856732 BFGS: 89 19:08:47 -155.372327 2.170452 BFGS: 90 19:08:47 -156.073065 3.117101 BFGS: 91 19:08:48 -157.144286 3.660476 BFGS: 92 19:08:48 -157.991325 3.063105 BFGS: 93 19:08:48 -159.007423 3.994643 BFGS: 94 19:08:49 -160.135151 4.138591 BFGS: 95 19:08:49 -160.957849 4.568983 BFGS: 96 19:08:50 -162.530269 4.127459 BFGS: 97 19:08:50 -164.048582 4.592382 BFGS: 98 19:08:50 -165.487119 4.891113 BFGS: 99 19:08:51 -166.943725 4.953471 BFGS: 100 19:08:51 -168.422752 5.020827 BFGS: 101 19:08:51 -169.911115 9.372621 BFGS: 102 19:08:52 -171.387280 18.143810 BFGS: 103 19:08:52 -172.826483 39.707016 BFGS: 104 19:08:53 -174.314537 139.736102 BFGS: 105 19:08:53 -175.646332 94.596334 BFGS: 106 19:08:54 -176.987634 32.195398 BFGS: 107 19:08:54 -178.571499 17.236107 BFGS: 108 19:08:55 -179.924650 12.071289 BFGS: 109 19:08:55 -181.605558 10.914498 BFGS: 110 19:08:55 -183.427860 9.577312 BFGS: 111 19:08:56 -185.280974 8.716862 BFGS: 112 19:08:56 -187.033382 8.277851 BFGS: 113 19:08:57 -188.418518 7.874435 BFGS: 114 19:08:57 -190.356113 8.009346 BFGS: 115 19:08:58 -192.238150 8.074481 BFGS: 116 19:08:58 -193.785411 8.133988 BFGS: 117 19:08:58 -195.158071 8.300212 BFGS: 118 19:08:59 -196.484385 8.573183 BFGS: 119 19:08:59 -197.806150 8.970296 BFGS: 120 19:09:00 -199.139964 9.517080 BFGS: 121 19:09:00 -200.483475 10.232872 BFGS: 122 19:09:01 -201.779852 11.163106 BFGS: 123 19:09:01 -203.044247 12.394005 BFGS: 124 19:09:01 -204.347333 14.020871 BFGS: 125 19:09:02 -205.626280 16.914060 BFGS: 126 19:09:02 -206.947639 21.466997 BFGS: 127 19:09:03 -208.576373 31.845058 BFGS: 128 19:09:03 -209.764218 51.059750 BFGS: 129 19:09:03 -211.051906 60.608501 BFGS: 130 19:09:04 -212.433824 62.136997 BFGS: 131 19:09:04 -214.132964 68.263795 BFGS: 132 19:09:05 -216.009629 56.771452 BFGS: 133 19:09:05 -217.878524 68.713212 BFGS: 134 19:09:06 -219.675599 52.245213 BFGS: 135 19:09:06 -221.635352 67.368180 BFGS: 136 19:09:06 -223.701744 88.276841 BFGS: 137 19:09:07 -224.265592 162.624052 BFGS: 138 19:09:07 -227.252788 150.503308 BFGS: 139 19:09:07 -229.816016 257.123070 BFGS: 140 19:09:08 -233.254684 368.839114 BFGS: 141 19:09:08 -235.618028 287.364993 BFGS: 142 19:09:09 -239.615057 315.949444 BFGS: 143 19:09:09 -242.130252 299.938400 BFGS: 144 19:09:09 -244.774411 292.035854 BFGS: 145 19:09:10 -247.413767 282.388749 BFGS: 146 19:09:10 -249.983703 274.451561 BFGS: 147 19:09:10 -252.628853 266.094863 BFGS: 148 19:09:11 -255.012128 212.001728 BFGS: 149 19:09:11 -256.989757 35.447976 BFGS: 150 19:09:12 -258.387814 148.582701 BFGS: 151 19:09:12 -260.490490 132.020780 BFGS: 152 19:09:12 -262.420906 103.177776 BFGS: 153 19:09:13 -264.390703 73.323865 BFGS: 154 19:09:13 -266.403205 70.510590 BFGS: 155 19:09:14 -268.375491 60.051937 BFGS: 156 19:09:14 -270.356737 49.562447 BFGS: 157 19:09:14 -273.181567 69.514178 BFGS: 158 19:09:15 -275.008616 131.459299 BFGS: 159 19:09:15 -273.790009 122.455435 BFGS: 160 19:09:16 -276.090075 136.310723 BFGS: 161 19:09:16 -277.772059 126.884244 BFGS: 162 19:09:16 -279.620993 116.058538 BFGS: 163 19:09:16 -281.099480 104.871469 BFGS: 164 19:09:17 -283.526379 45.533925 BFGS: 165 19:09:17 -285.314192 57.978662 BFGS: 166 19:09:18 -286.869837 51.395581 BFGS: 167 19:09:18 -288.380600 51.389863 BFGS: 168 19:09:18 -289.854171 50.305242 BFGS: 169 19:09:19 -291.305606 49.381794 BFGS: 170 19:09:19 -292.742343 48.524668 BFGS: 171 19:09:20 -294.170911 47.697918 BFGS: 172 19:09:20 -295.592181 46.862353 BFGS: 173 19:09:20 -297.009104 46.034221 BFGS: 174 19:09:20 -298.421408 45.223360 BFGS: 175 19:09:21 -299.813508 44.440289 BFGS: 176 19:09:21 -301.196132 43.729008 BFGS: 177 19:09:22 -302.576320 43.104128 BFGS: 178 19:09:22 -303.947881 42.528198 BFGS: 179 19:09:22 -305.321891 42.014027 BFGS: 180 19:09:23 -306.716941 41.587278 BFGS: 181 19:09:23 -308.108543 41.228043 BFGS: 182 19:09:24 -309.496170 41.000260 BFGS: 183 19:09:24 -310.892500 40.898575 BFGS: 184 19:09:24 -312.315387 40.936355 BFGS: 185 19:09:24 -313.784928 41.128999 BFGS: 186 19:09:25 -315.324847 41.507729 BFGS: 187 19:09:26 -316.966706 42.140781 BFGS: 188 19:09:26 -318.734256 43.072832 BFGS: 189 19:09:26 -320.645285 44.340777 BFGS: 190 19:09:26 -322.702602 45.983910 BFGS: 191 19:09:27 -324.890788 48.040630 BFGS: 192 19:09:27 -327.165277 50.585421 BFGS: 193 19:09:28 -329.483073 53.807669 BFGS: 194 19:09:28 -331.838638 57.527927 BFGS: 195 19:09:28 -334.272462 60.789350 BFGS: 196 19:09:29 -336.957602 54.275498 BFGS: 197 19:09:29 -339.504953 100.301170 BFGS: 198 19:09:30 -342.320847 69.863071 BFGS: 199 19:09:30 -344.807607 101.272393 BFGS: 200 19:09:30 -347.322714 83.548603 BFGS: 201 19:09:31 -349.792291 26.517284 BFGS: 202 19:09:31 -352.051704 306.449658 BFGS: 203 19:09:31 -354.473823 284.023954 BFGS: 204 19:09:32 -356.708721 291.443485 BFGS: 205 19:09:32 -358.837092 253.185597 BFGS: 206 19:09:32 -360.875467 221.635606 BFGS: 207 19:09:33 -362.831655 57.911435 BFGS: 208 19:09:33 -364.701244 216.784376 BFGS: 209 19:09:34 -366.378323 2023.287441 BFGS: 210 19:09:34 -368.136041 1844.564884 BFGS: 211 19:09:34 -369.928415 3530.662228 BFGS: 212 19:09:35 -369.359142 184608.024209 BFGS: 213 19:09:35 -371.327313 80791.740623 BFGS: 214 19:09:36 -373.106211 53565.405116 BFGS: 215 19:09:36 -375.229673 44548.107888 BFGS: 216 19:09:36 -377.408561 40088.659795 BFGS: 217 19:09:37 -379.520977 37854.669879 BFGS: 218 19:09:37 -381.663417 36686.684027 BFGS: 219 19:09:38 -383.869425 36167.935699 BFGS: 220 19:09:38 -386.149025 36114.558249 BFGS: 221 19:09:39 -388.498551 36435.808560 BFGS: 222 19:09:39 -390.905385 37091.938150 BFGS: 223 19:09:39 -393.353322 38068.943596 BFGS: 224 19:09:40 -395.820443 39373.465722 BFGS: 225 19:09:40 -398.309381 41030.771685 BFGS: 226 19:09:41 -400.894678 42828.994729 BFGS: 227 19:09:41 -403.566519 44868.935157 BFGS: 228 19:09:42 -406.315727 47189.363754 BFGS: 229 19:09:42 -409.297021 48682.597138 BFGS: 230 19:09:42 -412.128123 49634.640185 BFGS: 231 19:09:43 -414.525163 48776.155158 BFGS: 232 19:09:43 -416.497911 46899.121660 BFGS: 233 19:09:43 -418.250176 44590.345061 BFGS: 234 19:09:44 -419.878558 42134.455737 BFGS: 235 19:09:44 -421.438352 39663.164330 BFGS: 236 19:09:45 -422.969500 37248.782309 BFGS: 237 19:09:45 -424.495306 34960.354682 BFGS: 238 19:09:46 -426.049760 32954.270825 BFGS: 239 19:09:46 -427.438250 30940.801950 BFGS: 240 19:09:46 -428.920656 29225.559520 BFGS: 241 19:09:47 -430.318165 27596.776908 BFGS: 242 19:09:47 -431.751944 26157.842499 BFGS: 243 19:09:47 -433.223752 24899.071655 BFGS: 244 19:09:48 -434.733126 23824.608705 BFGS: 245 19:09:48 -436.224021 22875.111093 BFGS: 246 19:09:48 -437.653772 21951.745737 BFGS: 247 19:09:49 -439.020065 21008.573616 BFGS: 248 19:09:49 -440.332052 20028.697165 BFGS: 249 19:09:49 -441.599738 19028.635517 BFGS: 250 19:09:50 -442.774538 17922.410005 BFGS: 251 19:09:50 -443.937558 17088.017976 BFGS: 252 19:09:51 -444.985829 16071.787874 BFGS: 253 19:09:51 -446.030031 15332.935425 BFGS: 254 19:09:51 -447.004598 14534.323103 BFGS: 255 19:09:52 -447.981538 13859.772333 BFGS: 256 19:09:52 -448.937224 13213.794432 BFGS: 257 19:09:53 -449.882037 12622.302566 BFGS: 258 19:09:53 -450.803668 12070.053316 BFGS: 259 19:09:53 -451.701542 11550.622273 BFGS: 260 19:09:54 -452.576569 11059.070073 BFGS: 261 19:09:54 -453.430283 10591.484038 BFGS: 262 19:09:55 -454.264285 10143.738782 BFGS: 263 19:09:55 -455.080430 9712.015444 BFGS: 264 19:09:55 -455.880492 9292.566309 BFGS: 265 19:09:56 -456.666502 8882.422182 BFGS: 266 19:09:56 -457.446213 8479.407081 BFGS: 267 19:09:57 -458.230934 8081.381556 BFGS: 268 19:09:57 -459.019922 7693.361557 BFGS: 269 19:09:58 -459.808364 7317.048847 BFGS: 270 19:09:58 -460.596558 6950.511038 BFGS: 271 19:09:58 -461.384783 6593.472363 BFGS: 272 19:09:59 -462.174555 6244.521147 BFGS: 273 19:09:59 -462.966808 5903.527409 BFGS: 274 19:10:00 -463.764121 5568.922959 BFGS: 275 19:10:00 -464.562800 5240.892935 BFGS: 276 19:10:01 -465.377241 4920.394621 BFGS: 277 19:10:01 -466.202029 4606.121199 BFGS: 278 19:10:01 -467.046065 4293.412210 BFGS: 279 19:10:02 -467.879279 3983.939471 BFGS: 280 19:10:02 -468.772371 3664.784892 BFGS: 281 19:10:03 -469.587319 3344.367068 BFGS: 282 19:10:03 -470.461799 3014.612487 BFGS: 283 19:10:03 -471.337923 2679.110138 BFGS: 284 19:10:03 -472.245050 2337.930127 BFGS: 285 19:10:04 -473.147037 1985.358765 BFGS: 286 19:10:04 -474.081386 1643.003738 BFGS: 287 19:10:05 -474.977293 1290.490149 BFGS: 288 19:10:05 -475.892045 1010.946647 BFGS: 289 19:10:05 -476.774884 836.345552 BFGS: 290 19:10:06 -477.716740 890.260567 BFGS: 291 19:10:06 -478.682847 902.403250 BFGS: 292 19:10:07 -479.744648 1242.959376 BFGS: 293 19:10:07 -480.777169 1132.738565 BFGS: 294 19:10:07 -481.871582 1436.963019 BFGS: 295 19:10:08 -482.985023 1727.470248 BFGS: 296 19:10:08 -484.140849 2022.500178 BFGS: 297 19:10:09 -485.316735 2162.119578 BFGS: 298 19:10:09 -486.512082 2295.592992 BFGS: 299 19:10:10 -487.719233 2357.863445 BFGS: 300 19:10:10 -488.942722 2417.626119 BFGS: 301 19:10:11 -490.190243 2479.565023 BFGS: 302 19:10:11 -491.488595 2582.871845 BFGS: 303 19:10:11 -492.873452 2824.169698 BFGS: 304 19:10:12 -494.276226 2950.585859 BFGS: 305 19:10:12 -494.738818 2959.034004 BFGS: 306 19:10:13 -496.164290 3274.314150 BFGS: 307 19:10:13 -497.215550 3836.848795 BFGS: 308 19:10:13 -498.120227 4795.751008 BFGS: 309 19:10:14 -499.437281 8060.539513 BFGS: 310 19:10:14 -497.771642 49462.875028 BFGS: 311 19:10:14 -499.321323 26201.695849 BFGS: 312 19:10:15 -499.992792 23515.256228 BFGS: 313 19:10:15 -500.647013 21789.828007 BFGS: 314 19:10:16 -501.303048 20248.040512 BFGS: 315 19:10:16 -501.959314 18839.409799 BFGS: 316 19:10:17 -502.614776 17543.998831 BFGS: 317 19:10:17 -503.264510 16351.309502 BFGS: 318 19:10:18 -503.923859 15046.409995 BFGS: 319 19:10:18 -504.592159 13821.304058 BFGS: 320 19:10:18 -505.263644 12873.108138 BFGS: 321 19:10:19 -505.943432 12343.439982 BFGS: 322 19:10:19 -506.607247 12438.619584 BFGS: 323 19:10:19 -507.259267 13373.395979 BFGS: 324 19:10:20 -507.905612 15358.276168 BFGS: 325 19:10:21 -508.542144 18165.367416 BFGS: 326 19:10:21 -509.151984 20638.660710 BFGS: 327 19:10:21 -509.746964 18844.291222 BFGS: 328 19:10:22 -510.612326 14984.512471 BFGS: 329 19:10:22 -511.512477 9705.611871 BFGS: 330 19:10:22 -512.388688 3750.582173 BFGS: 331 19:10:23 -513.243858 1713.866935 BFGS: 332 19:10:23 -514.080041 5792.946056 BFGS: 333 19:10:24 -514.901188 8659.238537 BFGS: 334 19:10:24 -515.703450 9876.940178 BFGS: 335 19:10:25 -516.464678 8999.987252 BFGS: 336 19:10:25 -517.191001 7268.674264 BFGS: 337 19:10:26 -517.903748 5790.973523 BFGS: 338 19:10:26 -518.604334 4919.191135 BFGS: 339 19:10:27 -519.292360 4976.605117 BFGS: 340 19:10:27 -519.968090 6219.055803 BFGS: 341 19:10:28 -520.633855 8809.871738 BFGS: 342 19:10:28 -521.300938 12289.474494 BFGS: 343 19:10:28 -522.006737 14348.830031 BFGS: 344 19:10:29 -522.745377 14836.785867 BFGS: 345 19:10:29 -523.497543 14331.132764 BFGS: 346 19:10:30 -524.247530 13412.036687 BFGS: 347 19:10:30 -524.985852 12461.473086 BFGS: 348 19:10:30 -525.709978 11615.895094 BFGS: 349 19:10:31 -526.420361 10890.446019 BFGS: 350 19:10:31 -527.118357 10270.665345 BFGS: 351 19:10:32 -527.805017 9736.279415 BFGS: 352 19:10:32 -528.481333 9269.504142 BFGS: 353 19:10:32 -529.148016 8855.992018 BFGS: 354 19:10:33 -529.805515 8484.535293 BFGS: 355 19:10:33 -530.454289 8145.513885 BFGS: 356 19:10:34 -531.094711 7831.680992 BFGS: 357 19:10:34 -531.726842 7537.412636 BFGS: 358 19:10:35 -532.350493 7258.315506 BFGS: 359 19:10:35 -532.965140 6990.525705 BFGS: 360 19:10:35 -533.569866 6730.601899 BFGS: 361 19:10:36 -534.163234 6475.224939 BFGS: 362 19:10:36 -534.743106 6220.909439 BFGS: 363 19:10:37 -535.306404 5963.558355 BFGS: 364 19:10:37 -535.848934 5697.862273 BFGS: 365 19:10:37 -536.365482 5416.305392 BFGS: 366 19:10:38 -536.852784 5107.327615 BFGS: 367 19:10:38 -537.315109 4773.203966 BFGS: 368 19:10:39 -537.754097 4427.187228 BFGS: 369 19:10:39 -538.184521 4067.957706 BFGS: 370 19:10:39 -538.614696 3701.521243 BFGS: 371 19:10:40 -539.044630 3335.951911 BFGS: 372 19:10:40 -539.475909 2975.744517 BFGS: 373 19:10:41 -539.908088 2625.945633 BFGS: 374 19:10:41 -540.331611 2294.233167 BFGS: 375 19:10:42 -540.754569 1982.453358 BFGS: 376 19:10:42 -541.178538 1687.929360 BFGS: 377 19:10:42 -541.610202 1410.587018 BFGS: 378 19:10:43 -542.050998 1149.426180 BFGS: 379 19:10:43 -542.498376 904.215291 BFGS: 380 19:10:44 -542.950778 674.165376 BFGS: 381 19:10:44 -543.407222 459.655424 BFGS: 382 19:10:44 -543.866613 263.493567 BFGS: 383 19:10:45 -544.327074 354.924400 BFGS: 384 19:10:45 -544.786592 544.393596 BFGS: 385 19:10:46 -545.243665 726.062669 BFGS: 386 19:10:46 -545.695895 899.412399 BFGS: 387 19:10:46 -546.139363 1064.709524 BFGS: 388 19:10:47 -546.568649 1222.612992 BFGS: 389 19:10:47 -546.975869 1374.153533 BFGS: 390 19:10:48 -547.352212 1519.946370 BFGS: 391 19:10:48 -547.829590 1651.314955 BFGS: 392 19:10:49 -548.324134 1775.055177 BFGS: 393 19:10:49 -548.842484 1891.903785 BFGS: 394 19:10:50 -549.383758 2003.658011 BFGS: 395 19:10:50 -549.948900 2111.237978 BFGS: 396 19:10:51 -550.535282 2215.206051 BFGS: 397 19:10:51 -551.140203 2315.758973 BFGS: 398 19:10:52 -551.760983 2413.031631 BFGS: 399 19:10:52 -552.395134 2507.161211 BFGS: 400 19:10:53 -553.040272 2598.318338 BFGS: 401 19:10:53 -553.692806 2686.345407 BFGS: 402 19:10:53 -554.347364 2770.172111 BFGS: 403 19:10:54 -555.002819 2850.507407 BFGS: 404 19:10:54 -555.655396 2928.002280 BFGS: 405 19:10:55 -556.302648 3003.338261 BFGS: 406 19:10:55 -556.946222 3076.984350 BFGS: 407 19:10:55 -557.585310 3149.117108 BFGS: 408 19:10:56 -558.225189 3219.812751 BFGS: 409 19:10:56 -558.869102 3288.621436 BFGS: 410 19:10:57 -559.521470 3355.121911 BFGS: 411 19:10:57 -560.191320 3418.893590 BFGS: 412 19:10:57 -560.879729 3479.188048 BFGS: 413 19:10:58 -561.594258 3535.619291 BFGS: 414 19:10:58 -562.319577 3586.605240 BFGS: 415 19:10:59 -563.054255 3631.472828 BFGS: 416 19:10:59 -563.790608 3670.229205 BFGS: 417 19:11:00 -564.542195 3703.260777 BFGS: 418 19:11:00 -565.282394 3731.510687 BFGS: 419 19:11:00 -566.048668 3755.234860 BFGS: 420 19:11:01 -566.800469 3774.583270 BFGS: 421 19:11:01 -567.571331 3789.603898 BFGS: 422 19:11:02 -568.340196 3799.944214 BFGS: 423 19:11:02 -569.119732 3805.843259 BFGS: 424 19:11:03 -569.899818 3807.141463 BFGS: 425 19:11:03 -570.686794 3804.021940 BFGS: 426 19:11:04 -571.473461 3796.379286 BFGS: 427 19:11:04 -572.266457 3785.229989 BFGS: 428 19:11:05 -573.057255 3770.635613 BFGS: 429 19:11:05 -573.853371 3752.621546 BFGS: 430 19:11:05 -574.641536 3730.909743 BFGS: 431 19:11:06 -575.437945 3705.757250 BFGS: 432 19:11:06 -576.215602 3676.819837 BFGS: 433 19:11:06 -577.010625 3644.648644 BFGS: 434 19:11:07 -577.774913 3608.760190 BFGS: 435 19:11:07 -578.556897 3569.634158 BFGS: 436 19:11:08 -579.314799 3526.815963 BFGS: 437 19:11:08 -580.079332 3480.553842 BFGS: 438 19:11:08 -580.827654 3430.696840 BFGS: 439 19:11:09 -581.576476 3377.364784 BFGS: 440 19:11:09 -582.311129 3320.558373 BFGS: 441 19:11:10 -583.044059 3260.339144 BFGS: 442 19:11:10 -583.761915 3196.811759 BFGS: 443 19:11:11 -584.478213 3129.954199 BFGS: 444 19:11:11 -585.176056 3060.017077 BFGS: 445 19:11:11 -585.875206 2986.756619 BFGS: 446 19:11:12 -586.548850 2910.745729 BFGS: 447 19:11:12 -587.229879 2831.272543 BFGS: 448 19:11:13 -587.877466 2749.535448 BFGS: 449 19:11:13 -588.534485 2664.227384 BFGS: 450 19:11:14 -589.159627 2576.911445 BFGS: 451 19:11:14 -589.787251 2486.289863 BFGS: 452 19:11:14 -590.389545 2393.762584 BFGS: 453 19:11:15 -590.987956 2298.397717 BFGS: 454 19:11:15 -591.564298 2201.407521 BFGS: 455 19:11:15 -592.133542 2102.068574 BFGS: 456 19:11:16 -592.681268 2001.612949 BFGS: 457 19:11:16 -593.220761 1899.317575 BFGS: 458 19:11:17 -593.737673 1796.660904 BFGS: 459 19:11:17 -594.246787 1692.701764 BFGS: 460 19:11:17 -594.730863 1589.466570 BFGS: 461 19:11:18 -595.209111 1485.453207 BFGS: 462 19:11:18 -595.659173 1383.485299 BFGS: 463 19:11:19 -596.106528 1281.679316 BFGS: 464 19:11:19 -596.524213 1183.735691 BFGS: 465 19:11:20 -596.938500 1087.020690 BFGS: 466 19:11:20 -597.325367 994.965484 BFGS: 467 19:11:20 -597.705731 905.553453 BFGS: 468 19:11:21 -598.062653 821.390456 BFGS: 469 19:11:21 -598.410598 741.268714 BFGS: 470 19:11:21 -598.737980 667.062774 BFGS: 471 19:11:22 -599.055373 598.070041 BFGS: 472 19:11:22 -599.353892 535.670155 BFGS: 473 19:11:23 -599.642489 479.379674 BFGS: 474 19:11:23 -599.913082 430.162441 BFGS: 475 19:11:23 -600.174576 387.633363 BFGS: 476 19:11:23 -600.418271 352.383786 BFGS: 477 19:11:24 -600.654265 324.195199 BFGS: 478 19:11:24 -600.872188 303.115527 BFGS: 479 19:11:25 -601.083987 289.325588 BFGS: 480 19:11:25 -601.277682 282.032591 BFGS: 481 19:11:26 -601.466027 282.199792 BFGS: 482 19:11:26 -601.637534 288.161252 BFGS: 483 19:11:27 -601.802617 301.648244 BFGS: 484 19:11:27 -601.951111 320.603423 BFGS: 485 19:11:27 -602.091853 346.943914 BFGS: 486 19:11:28 -602.218410 377.614276 BFGS: 487 19:11:28 -602.333663 416.134688 BFGS: 488 19:11:29 -602.433879 460.685297 BFGS: 489 19:11:29 -602.527932 518.997674 BFGS: 490 19:11:29 -602.609208 580.643074 BFGS: 491 19:11:30 -602.690272 666.468246 BFGS: 492 19:11:30 -602.765612 747.663103 BFGS: 493 19:11:30 -602.854713 860.648705 BFGS: 494 19:11:31 -602.963516 975.314686 BFGS: 495 19:11:31 -603.131140 1120.912761 BFGS: 496 19:11:32 -603.406598 1278.463216 BFGS: 497 19:11:32 -603.669656 1245.763354 BFGS: 498 19:11:33 -603.892840 1073.892276 BFGS: 499 19:11:33 -604.093820 847.835238 BFGS: 500 19:11:33 -604.302287 556.216267 BFGS: 501 19:11:34 -604.522395 187.610425 BFGS: 502 19:11:34 -604.755938 533.264606 BFGS: 503 19:11:35 -605.004340 1082.976331 BFGS: 504 19:11:35 -605.263233 1756.793338 BFGS: 505 19:11:36 -605.531917 2566.758331 BFGS: 506 19:11:36 -605.816609 3514.701003 BFGS: 507 19:11:37 -606.140608 4554.703977 BFGS: 508 19:11:37 -606.498233 4982.523451 BFGS: 509 19:11:37 -606.797210 3667.329851 BFGS: 510 19:11:38 -606.957622 2473.276309 BFGS: 511 19:11:38 -606.835886 1724.653859 BFGS: 512 19:11:39 -607.122157 191.191342 BFGS: 513 19:11:39 -607.268558 225.189280 BFGS: 514 19:11:39 -607.373342 1007.617711 BFGS: 515 19:11:40 -607.475739 1704.649794 BFGS: 516 19:11:40 -607.594362 1968.022432 BFGS: 517 19:11:41 -607.648011 1853.394667 BFGS: 518 19:11:41 -607.691490 1607.383988 BFGS: 519 19:11:41 -607.735340 1414.816110 BFGS: 520 19:11:42 -607.813536 1260.586117 BFGS: 521 19:11:42 -607.927578 1326.543808 BFGS: 522 19:11:43 -608.123156 1564.004689 BFGS: 523 19:11:43 -608.280695 1803.011393 BFGS: 524 19:11:43 -608.429577 2050.256599 BFGS: 525 19:11:44 -608.597446 2232.936247 BFGS: 526 19:11:44 -608.844106 2478.556028 BFGS: 527 19:11:44 -609.120537 2802.430959 BFGS: 528 19:11:45 -609.318645 2151.870467 BFGS: 529 19:11:45 -609.602181 1837.027401 BFGS: 530 19:11:46 -609.878973 1616.350242 BFGS: 531 19:11:46 -610.159553 1362.299284 BFGS: 532 19:11:47 -610.443902 1078.462505 BFGS: 533 19:11:47 -610.721243 749.924077 BFGS: 534 19:11:47 -610.974923 321.419098 BFGS: 535 19:11:48 -607.341813 113010.711215 BFGS: 536 19:11:48 -598.528137 10241.439184 BFGS: 537 19:11:49 -600.367869 4853.817330 BFGS: 538 19:11:49 -600.694125 2561.934814 BFGS: 539 19:11:49 -600.594325 7142.207608 BFGS: 540 19:11:50 -600.815238 5624.446450 BFGS: 541 19:11:50 -599.565120 7215.902089 BFGS: 542 19:11:51 -600.777092 4184.806570 BFGS: 543 19:11:51 -603.584567 12413.270224 BFGS: 544 19:11:52 -608.181912 15793.822189 BFGS: 545 19:11:52 -609.893893 5283.630927 BFGS: 546 19:11:52 -610.522969 4490.371765 BFGS: 547 19:11:53 -610.861880 4008.177342 BFGS: 548 19:11:53 -611.159973 3268.340268 BFGS: 549 19:11:54 -611.199890 2743.553522 BFGS: 550 19:11:54 -611.219905 2059.357001 BFGS: 551 19:11:55 -611.228513 1510.051265 BFGS: 552 19:11:55 -611.244693 435.340053 BFGS: 553 19:11:56 -611.252746 32.628682 BFGS: 554 19:11:56 -611.257606 41.025592 BFGS: 555 19:11:56 -611.259845 36.658471 BFGS: 556 19:11:57 -611.261455 58.247143 BFGS: 557 19:11:57 -611.262093 51.569966 BFGS: 558 19:11:58 -611.263221 41.947785 BFGS: 559 19:11:58 -611.264184 47.393977 BFGS: 560 19:11:58 -611.267299 76.583098 BFGS: 561 19:11:59 -611.273609 138.333609 BFGS: 562 19:11:59 -611.289675 295.656272 BFGS: 563 19:12:00 -611.321478 573.013550 BFGS: 564 19:12:00 -611.376293 978.455599 BFGS: 565 19:12:00 -611.439017 1378.964656 BFGS: 566 19:12:01 -611.477511 1559.067991 BFGS: 567 19:12:01 -611.494416 1297.064406 BFGS: 568 19:12:01 -611.508539 1105.709140 BFGS: 569 19:12:02 -611.531858 698.303073 BFGS: 570 19:12:02 -611.566227 152.323490 BFGS: 571 19:12:03 -611.590798 339.488059 BFGS: 572 19:12:03 -611.611405 363.214873 BFGS: 573 19:12:04 -611.707579 464.621053 BFGS: 574 19:12:04 -612.034847 12341.962054 BFGS: 575 19:12:04 -607.211515 133861.569033 BFGS: 576 19:12:05 -611.599614 23930.287087 BFGS: 577 19:12:05 -610.309576 32002.268634 BFGS: 578 19:12:05 -612.253088 7321.505194 BFGS: 579 19:12:06 -612.296777 5023.832805 BFGS: 580 19:12:06 -612.339966 1399.739699 BFGS: 581 19:12:07 -612.348208 935.742803 BFGS: 582 19:12:07 -612.357535 643.399790 BFGS: 583 19:12:08 -612.359820 520.152285 BFGS: 584 19:12:08 -612.363919 137.557149 BFGS: 585 19:12:08 -612.365538 91.479853 BFGS: 586 19:12:09 -612.369128 316.390396 BFGS: 587 19:12:09 -612.371728 315.722242 BFGS: 588 19:12:10 -612.382793 714.341691 BFGS: 589 19:12:10 -612.400679 847.099030 BFGS: 590 19:12:10 -612.453516 1397.281442 BFGS: 591 19:12:11 -612.570170 2429.362723 BFGS: 592 19:12:11 -612.797680 38653.203926 BFGS: 593 19:12:11 -612.352874 118333.906522 BFGS: 594 19:12:12 -613.067922 14981.026747 Minimization stalled after 595 steps. Maximum force component: 18288.939909751327 eV/Angstrom Maximum stress component: 0.53402308150534 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[5.00548786e-01 4.17498116e-26 5.00558569e-01] [4.99451214e-01 8.55106128e-26 4.99441431e-01] [5.48785716e-04 5.00000000e-01 5.00558569e-01] [9.99451214e-01 5.00000000e-01 4.99441431e-01] [9.96633027e-01 3.82987058e-27 3.00299172e-03] [3.36697276e-03 0.00000000e+00 9.96997008e-01] [4.96633027e-01 5.00000000e-01 3.00299172e-03] [5.03366973e-01 5.00000000e-01 9.96997008e-01] [4.99459248e-01 1.89712563e-30 4.99449323e-01] [5.00540752e-01 0.00000000e+00 5.00550677e-01] [9.99459248e-01 5.00000000e-01 4.99449323e-01] [5.40751601e-04 5.00000000e-01 5.00550677e-01] [9.96749105e-01 0.00000000e+00 9.82126200e-01] [3.25089550e-03 1.40413697e-33 1.78737996e-02] [4.96749105e-01 5.00000000e-01 9.82126200e-01] [5.03250895e-01 5.00000000e-01 1.78737996e-02] [4.99450662e-01 0.00000000e+00 4.99441031e-01] [5.00549338e-01 4.33588754e-32 5.00558969e-01] [9.99450662e-01 5.00000000e-01 4.99441031e-01] [5.49338220e-04 5.00000000e-01 5.00558969e-01] [3.56240945e-01 0.00000000e+00 2.47410394e-01] [6.43759055e-01 0.00000000e+00 7.52589606e-01] [8.56240945e-01 5.00000000e-01 2.47410394e-01] [1.43759055e-01 5.00000000e-01 7.52589606e-01] [1.30830742e-01 0.00000000e+00 2.50611080e-01] [8.69169258e-01 1.25880606e-32 7.49388920e-01] [6.30830742e-01 5.00000000e-01 2.50611080e-01] [3.69169258e-01 5.00000000e-01 7.49388920e-01] [1.63662569e-01 2.08052668e-32 5.21029708e-01] [8.36337431e-01 0.00000000e+00 4.78970292e-01] [6.63662569e-01 5.00000000e-01 5.21029708e-01] [3.36337431e-01 5.00000000e-01 4.78970292e-01]] cellpar = Cell([[7.237567751265546, 1.391978619113668e-17, 2.471931938572996], [-1.9976870605933453e-17, 4.406300871331536, 2.6697077316288907e-18], [-10.171465199604517, -1.188892831470871e-17, 6.343452598427725]]) forces = [[ 1.19585089e+04 2.37202114e-14 5.00649897e+03] [-1.19585089e+04 -2.37202114e-14 -5.00649897e+03] [ 1.19585089e+04 2.37202114e-14 5.00649897e+03] [-1.19585089e+04 -2.37202114e-14 -5.00649897e+03] [ 1.53418240e+00 -4.35182661e-18 -8.81871662e+00] [-1.53418240e+00 4.35182661e-18 8.81871662e+00] [ 1.53418240e+00 -4.35182661e-18 -8.81871662e+00] [-1.53418240e+00 4.35182661e-18 8.81871662e+00] [ 1.82889399e+04 3.60805322e-14 7.40555123e+03] [-1.82889399e+04 -3.60805322e-14 -7.40555123e+03] [ 1.82889399e+04 3.60805322e-14 7.40555123e+03] [-1.82889399e+04 -3.60805322e-14 -7.40555123e+03] [-2.20095769e+01 -2.62547219e-17 1.30497665e+01] [ 2.20095769e+01 2.62547219e-17 -1.30497665e+01] [-2.20095769e+01 -2.62547219e-17 1.30497665e+01] [ 2.20095769e+01 2.62547219e-17 -1.30497665e+01] [-6.29767788e+03 -1.22664862e-14 -2.34840766e+03] [ 6.29767788e+03 1.22664862e-14 2.34840766e+03] [-6.29767788e+03 -1.22664862e-14 -2.34840766e+03] [ 6.29767788e+03 1.22664862e-14 2.34840766e+03] [ 7.05622467e+00 1.50598320e-17 4.31477262e+00] [-7.05622467e+00 -1.50598320e-17 -4.31477262e+00] [ 7.05622467e+00 1.50598320e-17 4.31477262e+00] [-7.05622467e+00 -1.50598320e-17 -4.31477262e+00] [ 7.60751059e-01 -9.86764883e-19 -2.87453929e+00] [-7.60751059e-01 9.86764883e-19 2.87453929e+00] [ 7.60751059e-01 -9.86764883e-19 -2.87453929e+00] [-7.60751059e-01 9.86764883e-19 2.87453929e+00] [ 3.22845118e+01 5.48832527e-17 1.80399065e+00] [-3.22845118e+01 -5.48832527e-17 -1.80399065e+00] [ 3.22845118e+01 5.48832527e-17 1.80399065e+00] [-3.22845118e+01 -5.48832527e-17 -1.80399065e+00]] stress = [-4.14864370e-01 -4.12676756e-01 5.34023082e-01 -1.44255129e-18 -3.42129711e-01 -1.46950636e-18] energy per atom = -19.15837257172081 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.67777366 0. 0.93997476] [0.23663462 0. 0.75558695] [0.58905053 0. 0.65561392] [0.95288855 0. 0.84297136] [0.86502552 0. 0.55827162] [0.12599049 0. 0.9565171 ] [0.77763703 0. 0.73452897] [0.05377892 0. 0.63229214]] spacegroup = 12 cell = [[9.9021, 0, 0], [0, 3.8828, 0], [0.28047693682812, 0, 9.6461231968033]] ========================================= Step Time Energy fmax BFGS: 0 19:12:47 -120.600055 5.047774 BFGS: 1 19:12:48 -122.502762 4.991452 BFGS: 2 19:12:48 -124.013436 4.880340 BFGS: 3 19:12:49 -125.227651 4.764108 BFGS: 4 19:12:49 -126.207782 4.649495 BFGS: 5 19:12:50 -127.043281 4.524589 BFGS: 6 19:12:50 -127.790997 4.398823 BFGS: 7 19:12:51 -128.472288 4.293381 BFGS: 8 19:12:51 -129.098980 4.183948 BFGS: 9 19:12:51 -129.677609 4.073243 BFGS: 10 19:12:52 -130.214634 3.960742 BFGS: 11 19:12:52 -130.714465 3.844829 BFGS: 12 19:12:53 -131.180797 3.727479 BFGS: 13 19:12:53 -131.617410 3.608823 BFGS: 14 19:12:53 -132.026794 3.487782 BFGS: 15 19:12:54 -132.407183 3.372111 BFGS: 16 19:12:54 -132.753154 3.257725 BFGS: 17 19:12:54 -133.078713 3.143107 BFGS: 18 19:12:55 -133.388449 3.027349 BFGS: 19 19:12:55 -133.681786 2.910074 BFGS: 20 19:12:56 -133.959084 2.791196 BFGS: 21 19:12:56 -134.218192 2.678118 BFGS: 22 19:12:57 -134.459326 2.553197 BFGS: 23 19:12:57 -134.685920 2.425870 BFGS: 24 19:12:58 -134.897427 2.301054 BFGS: 25 19:12:58 -135.092445 2.179346 BFGS: 26 19:12:58 -135.270826 2.057490 BFGS: 27 19:12:59 -135.433282 1.933602 BFGS: 28 19:12:59 -135.579649 1.807523 BFGS: 29 19:13:00 -135.710653 1.681155 BFGS: 30 19:13:00 -135.827214 1.554962 BFGS: 31 19:13:00 -135.930796 1.433552 BFGS: 32 19:13:01 -136.024723 1.316326 BFGS: 33 19:13:01 -136.110958 1.203014 BFGS: 34 19:13:02 -136.190567 1.095630 BFGS: 35 19:13:02 -136.264612 0.995631 BFGS: 36 19:13:03 -136.333737 0.903912 BFGS: 37 19:13:03 -136.399804 0.814658 BFGS: 38 19:13:04 -136.463945 0.726769 BFGS: 39 19:13:04 -136.526892 0.640228 BFGS: 40 19:13:04 -136.588718 0.554059 BFGS: 41 19:13:05 -136.649470 0.468615 BFGS: 42 19:13:05 -136.709165 0.444298 BFGS: 43 19:13:06 -136.767815 0.454901 BFGS: 44 19:13:06 -136.825421 0.463366 BFGS: 45 19:13:06 -136.881637 0.462255 BFGS: 46 19:13:07 -136.936309 0.461180 BFGS: 47 19:13:07 -136.990081 0.460200 BFGS: 48 19:13:07 -137.043049 0.459871 BFGS: 49 19:13:08 -137.095339 0.480204 BFGS: 50 19:13:08 -137.146427 0.473279 BFGS: 51 19:13:09 -137.195427 0.461533 BFGS: 52 19:13:09 -137.239934 0.524048 BFGS: 53 19:13:09 -137.281425 0.616586 BFGS: 54 19:13:09 -137.331798 0.706711 BFGS: 55 19:13:09 -137.401283 0.733056 BFGS: 56 19:13:10 -137.496711 0.623902 BFGS: 57 19:13:10 -137.592372 0.467644 BFGS: 58 19:13:10 -137.652229 0.477629 BFGS: 59 19:13:11 -137.697863 0.454180 BFGS: 60 19:13:11 -137.740232 0.381555 BFGS: 61 19:13:12 -137.776229 0.405417 BFGS: 62 19:13:12 -137.807000 0.376761 BFGS: 63 19:13:12 -137.843111 0.306292 BFGS: 64 19:13:13 -137.855199 0.267533 BFGS: 65 19:13:13 -137.872184 0.220551 BFGS: 66 19:13:14 -137.889061 0.214247 BFGS: 67 19:13:14 -137.907245 0.159875 BFGS: 68 19:13:14 -137.917578 0.159440 BFGS: 69 19:13:15 -137.926314 0.179560 BFGS: 70 19:13:15 -137.935425 0.167443 BFGS: 71 19:13:16 -137.942938 0.125255 BFGS: 72 19:13:16 -137.947529 0.130209 BFGS: 73 19:13:17 -137.950376 0.102922 BFGS: 74 19:13:17 -137.954095 0.143183 BFGS: 75 19:13:17 -137.960972 0.178526 BFGS: 76 19:13:18 -137.970426 0.153270 BFGS: 77 19:13:18 -137.978634 0.149642 BFGS: 78 19:13:19 -137.985453 0.116376 BFGS: 79 19:13:19 -137.992013 0.163113 BFGS: 80 19:13:19 -137.998678 0.270216 BFGS: 81 19:13:19 -138.017003 0.253513 BFGS: 82 19:13:20 -138.034977 0.248780 BFGS: 83 19:13:20 -138.051524 0.255441 BFGS: 84 19:13:21 -138.068050 0.293255 BFGS: 85 19:13:21 -138.091091 0.340127 BFGS: 86 19:13:21 -138.079495 0.612006 BFGS: 87 19:13:22 -138.114920 0.604495 BFGS: 88 19:13:22 -138.146020 0.600829 BFGS: 89 19:13:23 -138.175204 0.597815 BFGS: 90 19:13:23 -138.205076 0.588251 BFGS: 91 19:13:23 -138.233682 0.575352 BFGS: 92 19:13:24 -138.264936 0.609178 BFGS: 93 19:13:24 -138.300031 0.664955 BFGS: 94 19:13:24 -138.358496 0.721218 BFGS: 95 19:13:25 -138.434326 0.782619 BFGS: 96 19:13:25 -138.526567 0.838064 BFGS: 97 19:13:26 -138.637889 0.871559 BFGS: 98 19:13:26 -138.778604 0.892398 BFGS: 99 19:13:26 -138.960405 0.909310 BFGS: 100 19:13:27 -139.195122 0.919788 BFGS: 101 19:13:27 -139.501099 0.920996 BFGS: 102 19:13:28 -139.911382 0.908279 BFGS: 103 19:13:28 -140.487885 1.067700 BFGS: 104 19:13:28 -141.280189 1.287712 BFGS: 105 19:13:29 -142.013962 1.603201 BFGS: 106 19:13:29 -142.622357 1.800598 BFGS: 107 19:13:30 -143.120678 2.008021 BFGS: 108 19:13:30 -143.760723 2.118357 BFGS: 109 19:13:31 -144.265235 2.163874 BFGS: 110 19:13:31 -144.726475 2.181566 BFGS: 111 19:13:31 -145.184486 2.331021 BFGS: 112 19:13:32 -145.674568 2.523087 BFGS: 113 19:13:32 -146.205111 2.518883 BFGS: 114 19:13:32 -146.782116 2.513453 BFGS: 115 19:13:33 -147.371619 2.536092 BFGS: 116 19:13:33 -147.984996 2.554949 BFGS: 117 19:13:34 -148.681456 2.558429 BFGS: 118 19:13:34 -149.474615 2.565699 BFGS: 119 19:13:35 -150.463829 5.422551 BFGS: 120 19:13:35 -151.127942 4.696861 BFGS: 121 19:13:35 -152.211485 3.948963 BFGS: 122 19:13:36 -153.426208 4.695629 BFGS: 123 19:13:36 -154.970897 4.211680 BFGS: 124 19:13:37 -156.694109 3.835146 BFGS: 125 19:13:37 -158.829730 4.273246 BFGS: 126 19:13:37 -160.690056 4.202442 BFGS: 127 19:13:38 -162.151714 6.781611 BFGS: 128 19:13:38 -163.389824 8.048218 BFGS: 129 19:13:39 -164.706062 5.386528 BFGS: 130 19:13:39 -165.995853 7.022547 BFGS: 131 19:13:39 -168.127209 7.124792 BFGS: 132 19:13:40 -170.059482 7.099817 BFGS: 133 19:13:40 -171.908710 7.003766 BFGS: 134 19:13:41 -174.371100 6.811518 BFGS: 135 19:13:41 -176.695641 6.279854 BFGS: 136 19:13:42 -178.810795 5.655586 BFGS: 137 19:13:42 -180.818063 7.183326 BFGS: 138 19:13:42 -182.563917 5.270260 BFGS: 139 19:13:43 -184.114483 4.964919 BFGS: 140 19:13:43 -184.991013 5.059619 BFGS: 141 19:13:44 -185.633297 5.074740 BFGS: 142 19:13:44 -186.245415 5.178772 BFGS: 143 19:13:44 -186.881568 5.135734 BFGS: 144 19:13:44 -187.592568 5.625817 BFGS: 145 19:13:45 -188.257761 4.949293 BFGS: 146 19:13:45 -189.184511 7.401741 BFGS: 147 19:13:46 -190.701145 14.421608 BFGS: 148 19:13:46 -190.642365 21.829765 BFGS: 149 19:13:47 -191.950928 5.812926 BFGS: 150 19:13:47 -192.853800 5.961933 BFGS: 151 19:13:47 -193.672731 6.045115 BFGS: 152 19:13:48 -194.413546 6.077773 BFGS: 153 19:13:48 -195.089617 6.088800 BFGS: 154 19:13:49 -195.721955 6.092180 BFGS: 155 19:13:49 -196.318625 6.089382 BFGS: 156 19:13:50 -196.888299 6.080194 BFGS: 157 19:13:50 -197.440511 6.065557 BFGS: 158 19:13:51 -197.984234 6.047204 BFGS: 159 19:13:51 -198.520508 6.067586 BFGS: 160 19:13:51 -199.053041 6.120765 BFGS: 161 19:13:52 -199.589053 6.174014 BFGS: 162 19:13:52 -200.129248 6.227811 BFGS: 163 19:13:52 -200.671813 6.282389 BFGS: 164 19:13:53 -201.215261 6.337393 BFGS: 165 19:13:53 -201.758640 6.392234 BFGS: 166 19:13:54 -202.306056 6.446380 BFGS: 167 19:13:54 -202.857095 6.499083 BFGS: 168 19:13:54 -203.406008 6.551524 BFGS: 169 19:13:55 -203.947218 6.603746 BFGS: 170 19:13:55 -204.473912 6.655889 BFGS: 171 19:13:56 -204.977592 6.708238 BFGS: 172 19:13:56 -205.453350 6.760153 BFGS: 173 19:13:56 -205.961988 6.804614 BFGS: 174 19:13:57 -206.451056 6.849195 BFGS: 175 19:13:57 -206.924440 6.893844 BFGS: 176 19:13:57 -207.388194 6.938467 BFGS: 177 19:13:58 -207.845834 6.982957 BFGS: 178 19:13:58 -208.295400 7.027231 BFGS: 179 19:13:59 -208.735765 7.071672 BFGS: 180 19:13:59 -209.165049 7.116473 BFGS: 181 19:13:59 -209.584165 7.160786 BFGS: 182 19:14:00 -209.992287 7.204107 BFGS: 183 19:14:00 -210.389078 7.246197 BFGS: 184 19:14:01 -210.777149 7.286090 BFGS: 185 19:14:01 -211.157451 7.324750 BFGS: 186 19:14:01 -211.520318 7.362577 BFGS: 187 19:14:02 -211.934577 7.391664 BFGS: 188 19:14:02 -212.358639 7.417611 BFGS: 189 19:14:03 -212.794321 7.441937 BFGS: 190 19:14:03 -213.241438 7.464851 BFGS: 191 19:14:03 -213.707130 7.485478 BFGS: 192 19:14:04 -214.193857 7.503196 BFGS: 193 19:14:04 -214.700658 7.518941 BFGS: 194 19:14:04 -215.231168 7.532369 BFGS: 195 19:14:05 -215.788444 7.543177 BFGS: 196 19:14:05 -216.376932 7.550995 BFGS: 197 19:14:06 -217.003947 7.554270 BFGS: 198 19:14:06 -217.665668 7.536444 BFGS: 199 19:14:07 -218.383721 7.488385 BFGS: 200 19:14:07 -219.126036 7.438203 BFGS: 201 19:14:08 -220.010883 7.361201 BFGS: 202 19:14:08 -220.809509 7.312661 BFGS: 203 19:14:08 -221.709998 7.258843 BFGS: 204 19:14:09 -222.780030 7.193054 BFGS: 205 19:14:09 -223.851353 7.140654 BFGS: 206 19:14:09 -224.918549 7.099062 BFGS: 207 19:14:10 -225.933428 7.145156 BFGS: 208 19:14:10 -226.932799 7.220766 BFGS: 209 19:14:11 -227.928889 7.297901 BFGS: 210 19:14:11 -228.943612 7.371173 BFGS: 211 19:14:12 -229.982985 7.435612 BFGS: 212 19:14:12 -231.043735 7.492926 BFGS: 213 19:14:12 -232.098680 7.534274 BFGS: 214 19:14:13 -233.118944 7.557321 BFGS: 215 19:14:13 -234.094812 7.563099 BFGS: 216 19:14:14 -235.027681 7.554922 BFGS: 217 19:14:14 -235.920124 7.535504 BFGS: 218 19:14:15 -236.767179 7.514275 BFGS: 219 19:14:15 -237.571770 7.477838 BFGS: 220 19:14:15 -238.367252 7.429722 BFGS: 221 19:14:15 -239.190493 7.525742 BFGS: 222 19:14:16 -240.006043 7.684791 BFGS: 223 19:14:16 -240.812825 7.929471 BFGS: 224 19:14:17 -241.600181 8.163153 BFGS: 225 19:14:17 -242.366369 8.387019 BFGS: 226 19:14:17 -243.112156 8.603020 BFGS: 227 19:14:18 -243.835705 8.809563 BFGS: 228 19:14:18 -244.535730 9.003485 BFGS: 229 19:14:18 -245.222117 9.185376 BFGS: 230 19:14:19 -245.871828 9.342862 BFGS: 231 19:14:19 -246.581694 9.508626 BFGS: 232 19:14:20 -247.348715 9.678037 BFGS: 233 19:14:20 -248.162851 9.839751 BFGS: 234 19:14:21 -249.046306 10.005108 BFGS: 235 19:14:21 -249.978160 10.141652 BFGS: 236 19:14:21 -250.948913 10.312759 BFGS: 237 19:14:22 -251.925528 10.456920 BFGS: 238 19:14:22 -252.909373 10.583770 BFGS: 239 19:14:22 -253.901766 10.650540 BFGS: 240 19:14:23 -255.079402 10.686380 BFGS: 241 19:14:23 -256.110965 10.731039 BFGS: 242 19:14:24 -257.092666 10.802792 BFGS: 243 19:14:24 -257.075262 196.015380 BFGS: 244 19:14:24 -258.103722 82.009437 BFGS: 245 19:14:25 -258.166998 28.934721 BFGS: 246 19:14:25 -259.508217 19.437479 BFGS: 247 19:14:25 -261.529570 46.787604 BFGS: 248 19:14:26 -262.027081 80.310941 BFGS: 249 19:14:26 -262.083016 24.816714 BFGS: 250 19:14:26 -263.040637 31.861329 BFGS: 251 19:14:27 -263.949657 45.098197 BFGS: 252 19:14:27 -264.855912 71.820263 BFGS: 253 19:14:28 -265.879494 170.237899 BFGS: 254 19:14:28 -266.823336 111.890137 BFGS: 255 19:14:28 -267.638759 175.457338 BFGS: 256 19:14:28 -268.445855 30.275325 BFGS: 257 19:14:29 -269.080916 25.219994 BFGS: 258 19:14:29 -269.687037 25.830778 BFGS: 259 19:14:29 -270.313942 23.973590 BFGS: 260 19:14:30 -270.941681 23.107092 BFGS: 261 19:14:30 -271.577373 22.368345 BFGS: 262 19:14:30 -272.233417 21.694040 BFGS: 263 19:14:31 -272.910091 21.134528 BFGS: 264 19:14:31 -273.600735 20.622935 BFGS: 265 19:14:32 -274.216495 19.936289 BFGS: 266 19:14:32 -274.914823 19.428202 BFGS: 267 19:14:33 -275.633116 18.836037 BFGS: 268 19:14:33 -276.353520 18.216446 BFGS: 269 19:14:33 -277.061049 17.582213 BFGS: 270 19:14:34 -277.757763 16.747285 BFGS: 271 19:14:34 -278.450205 15.751748 BFGS: 272 19:14:35 -279.137989 15.004372 BFGS: 273 19:14:35 -279.814557 15.045125 BFGS: 274 19:14:36 -280.497061 15.076267 BFGS: 275 19:14:36 -281.184648 15.090484 BFGS: 276 19:14:36 -281.872815 15.105138 BFGS: 277 19:14:37 -282.563369 15.097661 BFGS: 278 19:14:37 -283.220160 15.099504 BFGS: 279 19:14:38 -283.861319 15.408185 BFGS: 280 19:14:38 -284.522985 15.564813 BFGS: 281 19:14:39 -285.209010 15.527519 BFGS: 282 19:14:39 -286.012466 15.199410 BFGS: 283 19:14:39 -286.913099 15.169813 BFGS: 284 19:14:40 -287.880203 15.210793 BFGS: 285 19:14:40 -288.915167 15.317575 BFGS: 286 19:14:41 -290.035238 15.440043 BFGS: 287 19:14:41 -291.271599 15.583598 BFGS: 288 19:14:42 -292.662621 15.748002 BFGS: 289 19:14:42 -294.238957 17.106035 BFGS: 290 19:14:42 -296.012016 20.285513 BFGS: 291 19:14:43 -297.644159 27.833583 BFGS: 292 19:14:43 -299.095927 43.088355 BFGS: 293 19:14:44 -300.554662 58.838353 BFGS: 294 19:14:44 -301.865435 100.262054 BFGS: 295 19:14:45 -302.836395 281.485336 BFGS: 296 19:14:45 -304.180700 386.257655 BFGS: 297 19:14:46 -305.326225 332.008524 BFGS: 298 19:14:46 -306.079428 1947.753208 BFGS: 299 19:14:47 -307.393638 1481.488506 BFGS: 300 19:14:47 -308.634355 54.456864 BFGS: 301 19:14:48 -309.702225 1111.798633 BFGS: 302 19:14:48 -310.750901 163.563369 BFGS: 303 19:14:49 -311.701103 37.428183 BFGS: 304 19:14:49 -312.597343 81.782844 BFGS: 305 19:14:50 -313.438973 80.706981 BFGS: 306 19:14:50 -314.234725 101.251495 BFGS: 307 19:14:50 -314.989873 51.816059 BFGS: 308 19:14:51 -315.708231 217.010571 BFGS: 309 19:14:52 -316.393397 702.294381 BFGS: 310 19:14:52 -317.000952 4838.768747 BFGS: 311 19:14:52 -317.625341 1732.009605 BFGS: 312 19:14:53 -318.212109 1929.927443 BFGS: 313 19:14:53 -318.812104 865.365335 BFGS: 314 19:14:53 -319.422367 320.150032 BFGS: 315 19:14:54 -320.060929 1261.492372 BFGS: 316 19:14:54 -320.525774 64273.360780 BFGS: 317 19:14:55 -321.196449 42660.407532 Minimization stalled after 318 steps. Maximum force component: 37197.77809097092 eV/Angstrom Maximum stress component: 1.4189757286505031 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[6.96652890e-01 0.00000000e+00 6.21791438e-02] [3.03347110e-01 9.75282587e-27 9.37820856e-01] [1.96652890e-01 5.00000000e-01 6.21791438e-02] [8.03347110e-01 5.00000000e-01 9.37820856e-01] [2.43745739e-01 0.00000000e+00 5.22018176e-01] [7.56254261e-01 5.33206055e-28 4.77981824e-01] [7.43745739e-01 5.00000000e-01 5.22018176e-01] [2.56254261e-01 5.00000000e-01 4.77981824e-01] [7.56253236e-01 6.54261371e-32 4.77982297e-01] [2.43746764e-01 3.87710442e-32 5.22017703e-01] [2.56253236e-01 5.00000000e-01 4.77982297e-01] [7.43746764e-01 5.00000000e-01 5.22017703e-01] [6.99915242e-01 0.00000000e+00 6.38303921e-02] [3.00084758e-01 1.81739270e-33 9.36169608e-01] [1.99915242e-01 5.00000000e-01 6.38303921e-02] [8.00084758e-01 5.00000000e-01 9.36169608e-01] [7.57072370e-01 0.00000000e+00 4.60095920e-01] [2.42927630e-01 5.81565663e-32 5.39904080e-01] [2.57072370e-01 5.00000000e-01 4.60095920e-01] [7.42927630e-01 5.00000000e-01 5.39904080e-01] [3.60254917e-02 0.00000000e+00 8.77091415e-01] [9.63974508e-01 1.93855221e-32 1.22908585e-01] [5.36025492e-01 5.00000000e-01 8.77091415e-01] [4.63974508e-01 5.00000000e-01 1.22908585e-01] [8.53171355e-01 2.42319026e-32 7.10932793e-01] [1.46828645e-01 7.26957078e-33 2.89067207e-01] [3.53171355e-01 5.00000000e-01 7.10932793e-01] [6.46828645e-01 5.00000000e-01 2.89067207e-01] [1.47812525e-01 2.90782831e-32 6.71874925e-01] [8.52187475e-01 5.08869955e-32 3.28125075e-01] [6.47812525e-01 5.00000000e-01 6.71874925e-01] [3.52187475e-01 5.00000000e-01 3.28125075e-01]] cellpar = Cell([[9.255958861245306, -3.4701600869926794e-17, 0.75775418592486], [-1.3147040138743546e-17, 2.543331376128864, -5.907611331176897e-17], [0.7739397172761282, -1.168081545340353e-16, 9.805746647556829]]) forces = [[-1.75408955e+01 -4.52012064e-16 4.28490729e+01] [ 1.75408955e+01 4.52012064e-16 -4.28490729e+01] [-1.75408955e+01 -4.52012064e-16 4.28490729e+01] [ 1.75408955e+01 4.52012064e-16 -4.28490729e+01] [ 1.63545005e+04 -4.80571739e-13 3.71977781e+04] [-1.63545005e+04 4.80571739e-13 -3.71977781e+04] [ 1.63545005e+04 -4.80571739e-13 3.71977781e+04] [-1.63545005e+04 4.80571739e-13 -3.71977781e+04] [ 1.63584535e+04 -4.80520925e-13 3.71924881e+04] [-1.63584535e+04 4.80520925e-13 -3.71924881e+04] [ 1.63584535e+04 -4.80520925e-13 3.71924881e+04] [-1.63584535e+04 4.80520925e-13 -3.71924881e+04] [ 2.45976082e+01 4.53941493e-16 -4.46991919e+01] [-2.45976082e+01 -4.53941493e-16 4.46991919e+01] [ 2.45976082e+01 4.53941493e-16 -4.46991919e+01] [-2.45976082e+01 -4.53941493e-16 4.46991919e+01] [-7.46233233e+00 -1.64448258e-16 1.58471536e+01] [ 7.46233233e+00 1.64448258e-16 -1.58471536e+01] [-7.46233233e+00 -1.64448258e-16 1.58471536e+01] [ 7.46233233e+00 1.64448258e-16 -1.58471536e+01] [ 9.11880521e-01 5.53855169e-17 -4.95485373e+00] [-9.11880521e-01 -5.53855169e-17 4.95485373e+00] [ 9.11880521e-01 5.53855169e-17 -4.95485373e+00] [-9.11880521e-01 -5.53855169e-17 4.95485373e+00] [-3.30545484e+00 -3.34244567e-17 3.64810187e+00] [ 3.30545484e+00 3.34244567e-17 -3.64810187e+00] [-3.30545484e+00 -3.34244567e-17 3.64810187e+00] [ 3.30545484e+00 3.34244567e-17 -3.64810187e+00] [-7.30672699e+00 -8.46165370e-18 2.46851952e+00] [ 7.30672699e+00 8.46165370e-18 -2.46851952e+00] [-7.30672699e+00 -8.46165370e-18 2.46851952e+00] [ 7.30672699e+00 8.46165370e-18 -2.46851952e+00]] stress = [9.46885994e-01 1.41897573e+00 7.21764566e-01 3.12456051e-18 5.09522882e-01 4.67189794e-18] energy per atom = -10.037389018801107 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.76579126 0. 0.24833842] [0.95572936 0. 0.84609256] [0.88066347 0. 0.56667076] [0.68346737 0. 0.93660383] [0.59583834 0. 0.65132436] [0.22332117 0. 0.26348915] [0.86392289 0. 0.04747497] [0.93788091 0. 0.36681547]] spacegroup = 12 cell = [[10.2754, 0, 0], [0, 3.9253, 0], [0.13332295796406, 0, 9.5814724728968]] ========================================= Step Time Energy fmax BFGS: 0 19:15:27 -119.707216 4.915963 BFGS: 1 19:15:28 -121.415269 4.621293 BFGS: 2 19:15:28 -122.900868 4.444262 BFGS: 3 19:15:28 -124.174698 4.359446 BFGS: 4 19:15:29 -125.266747 4.268044 BFGS: 5 19:15:29 -126.224463 4.172328 BFGS: 6 19:15:30 -127.082802 4.101433 BFGS: 7 19:15:30 -127.855663 4.029732 BFGS: 8 19:15:30 -128.557028 3.951001 BFGS: 9 19:15:30 -129.189667 3.845508 BFGS: 10 19:15:30 -129.755342 3.749679 BFGS: 11 19:15:31 -130.280967 3.656568 BFGS: 12 19:15:31 -130.774711 3.561407 BFGS: 13 19:15:31 -131.239548 3.459761 BFGS: 14 19:15:31 -131.673333 3.350160 BFGS: 15 19:15:31 -132.062228 3.233844 BFGS: 16 19:15:31 -132.420985 3.116208 BFGS: 17 19:15:32 -132.755463 2.997870 BFGS: 18 19:15:32 -133.068502 2.875000 BFGS: 19 19:15:32 -133.362021 2.754122 BFGS: 20 19:15:33 -133.638064 2.636702 BFGS: 21 19:15:33 -133.897939 2.519853 BFGS: 22 19:15:34 -134.142658 2.404735 BFGS: 23 19:15:34 -134.373161 2.290847 BFGS: 24 19:15:34 -134.590113 2.177990 BFGS: 25 19:15:35 -134.793739 2.065653 BFGS: 26 19:15:35 -134.984146 1.953734 BFGS: 27 19:15:35 -135.161727 1.840920 BFGS: 28 19:15:36 -135.326524 1.727592 BFGS: 29 19:15:36 -135.478367 1.613935 BFGS: 30 19:15:36 -135.617258 1.500332 BFGS: 31 19:15:36 -135.743404 1.387003 BFGS: 32 19:15:37 -135.857087 1.277378 BFGS: 33 19:15:37 -135.960459 1.177802 BFGS: 34 19:15:38 -136.054563 1.076229 BFGS: 35 19:15:38 -136.139342 0.971570 BFGS: 36 19:15:38 -136.214971 0.866777 BFGS: 37 19:15:39 -136.283365 0.769049 BFGS: 38 19:15:39 -136.346381 0.676140 BFGS: 39 19:15:39 -136.404717 0.584428 BFGS: 40 19:15:40 -136.458709 0.495031 BFGS: 41 19:15:40 -136.508606 0.409245 BFGS: 42 19:15:40 -136.554580 0.328890 BFGS: 43 19:15:41 -136.596451 0.314563 BFGS: 44 19:15:41 -136.633639 0.299259 BFGS: 45 19:15:42 -136.666710 0.274960 BFGS: 46 19:15:42 -136.696195 0.290960 BFGS: 47 19:15:42 -136.722490 0.307604 BFGS: 48 19:15:43 -136.748102 0.317942 BFGS: 49 19:15:43 -136.773090 0.370207 BFGS: 50 19:15:43 -136.796518 0.412713 BFGS: 51 19:15:44 -136.822375 0.452049 BFGS: 52 19:15:44 -136.848586 0.447176 BFGS: 53 19:15:45 -136.887920 0.359252 BFGS: 54 19:15:45 -136.922193 0.279955 BFGS: 55 19:15:45 -136.951977 0.282772 BFGS: 56 19:15:46 -136.985261 0.284182 BFGS: 57 19:15:46 -137.038463 0.450912 BFGS: 58 19:15:47 -137.170996 0.637862 BFGS: 59 19:15:47 -137.342064 0.753191 BFGS: 60 19:15:47 -137.543212 0.883626 BFGS: 61 19:15:48 -137.841001 1.008161 BFGS: 62 19:15:48 -138.231241 1.160683 BFGS: 63 19:15:48 -138.681034 1.276485 BFGS: 64 19:15:48 -139.180066 1.322059 BFGS: 65 19:15:49 -139.694216 1.359225 BFGS: 66 19:15:49 -140.234182 1.293910 BFGS: 67 19:15:50 -140.737495 1.202281 BFGS: 68 19:15:50 -141.254651 1.164467 BFGS: 69 19:15:51 -141.622091 1.219349 BFGS: 70 19:15:51 -142.046640 1.283603 BFGS: 71 19:15:51 -142.361371 1.320711 BFGS: 72 19:15:52 -142.667456 1.357380 BFGS: 73 19:15:52 -142.938854 1.378938 BFGS: 74 19:15:52 -143.203561 1.394339 BFGS: 75 19:15:53 -143.454182 1.402575 BFGS: 76 19:15:53 -143.697144 1.407032 BFGS: 77 19:15:53 -143.932455 1.407187 BFGS: 78 19:15:54 -144.161319 1.402553 BFGS: 79 19:15:54 -144.384164 1.392648 BFGS: 80 19:15:54 -144.595986 1.376234 BFGS: 81 19:15:55 -144.804301 1.355322 BFGS: 82 19:15:55 -145.007921 1.329434 BFGS: 83 19:15:55 -145.207854 1.296443 BFGS: 84 19:15:56 -145.404659 1.317962 BFGS: 85 19:15:56 -145.601397 1.343453 BFGS: 86 19:15:56 -145.794792 1.370638 BFGS: 87 19:15:57 -145.989135 1.391311 BFGS: 88 19:15:57 -146.184364 1.406070 BFGS: 89 19:15:57 -146.360127 1.418240 BFGS: 90 19:15:58 -146.536547 1.427859 BFGS: 91 19:15:58 -146.718608 1.434102 BFGS: 92 19:15:58 -146.906377 1.437664 BFGS: 93 19:15:59 -147.087528 1.440158 BFGS: 94 19:15:59 -147.273629 1.441836 BFGS: 95 19:15:59 -147.565419 1.450059 BFGS: 96 19:16:00 -147.862774 1.454824 BFGS: 97 19:16:00 -148.221248 1.464241 BFGS: 98 19:16:00 -148.538445 1.465739 BFGS: 99 19:16:01 -148.821403 1.453882 BFGS: 100 19:16:01 -149.114827 1.435391 BFGS: 101 19:16:01 -149.412010 1.411078 BFGS: 102 19:16:02 -149.720605 1.403521 BFGS: 103 19:16:02 -150.027248 1.422862 BFGS: 104 19:16:03 -150.351058 1.436047 BFGS: 105 19:16:03 -150.671177 1.423034 BFGS: 106 19:16:03 -150.977354 1.378115 BFGS: 107 19:16:03 -151.271960 1.286620 BFGS: 108 19:16:04 -151.570214 1.178749 BFGS: 109 19:16:04 -151.871192 1.058391 BFGS: 110 19:16:04 -152.140439 0.944209 BFGS: 111 19:16:05 -152.393914 1.085753 BFGS: 112 19:16:05 -152.632070 1.209009 BFGS: 113 19:16:05 -152.853677 1.307845 BFGS: 114 19:16:06 -153.065155 1.392908 BFGS: 115 19:16:06 -153.262211 1.470851 BFGS: 116 19:16:06 -153.456212 1.559359 BFGS: 117 19:16:07 -153.644525 1.653296 BFGS: 118 19:16:07 -153.827919 1.753597 BFGS: 119 19:16:07 -154.011206 1.857923 BFGS: 120 19:16:08 -154.199941 1.960257 BFGS: 121 19:16:08 -154.388254 2.049152 BFGS: 122 19:16:08 -154.583960 2.120995 BFGS: 123 19:16:09 -154.783606 2.263238 BFGS: 124 19:16:09 -155.025488 2.411614 BFGS: 125 19:16:10 -155.303360 2.529009 BFGS: 126 19:16:10 -155.613303 2.612106 BFGS: 127 19:16:11 -155.945012 2.679802 BFGS: 128 19:16:11 -156.306547 2.728775 BFGS: 129 19:16:11 -156.704526 2.758642 BFGS: 130 19:16:12 -157.142393 2.771432 BFGS: 131 19:16:12 -157.614659 2.767266 BFGS: 132 19:16:12 -158.118498 2.747391 BFGS: 133 19:16:13 -158.653372 2.712850 BFGS: 134 19:16:13 -159.233815 2.684273 BFGS: 135 19:16:14 -159.878615 2.654949 BFGS: 136 19:16:14 -160.582449 2.620192 BFGS: 137 19:16:15 -161.383446 2.588854 BFGS: 138 19:16:15 -162.343424 2.565741 BFGS: 139 19:16:16 -163.538787 2.555493 BFGS: 140 19:16:16 -165.112801 2.822644 BFGS: 141 19:16:16 -166.837022 3.560224 BFGS: 142 19:16:17 -168.497449 3.642802 BFGS: 143 19:16:17 -170.059480 3.180682 BFGS: 144 19:16:18 -171.573950 2.454704 BFGS: 145 19:16:18 -173.059070 2.299833 BFGS: 146 19:16:19 -174.313230 2.803231 BFGS: 147 19:16:19 -175.370820 3.370553 BFGS: 148 19:16:20 -176.373273 4.093677 BFGS: 149 19:16:20 -177.344206 4.486545 BFGS: 150 19:16:20 -178.209690 4.406535 BFGS: 151 19:16:20 -179.199001 12.085607 BFGS: 152 19:16:21 -179.396051 5.094049 BFGS: 153 19:16:21 -180.572000 17.255836 BFGS: 154 19:16:21 -181.614741 16.234247 BFGS: 155 19:16:22 -182.919056 15.661459 BFGS: 156 19:16:22 -184.700633 22.379108 BFGS: 157 19:16:23 -186.139875 22.274694 BFGS: 158 19:16:23 -186.632404 58.393808 BFGS: 159 19:16:23 -187.846549 48.864445 BFGS: 160 19:16:24 -189.432760 19.998658 BFGS: 161 19:16:24 -190.615210 33.008322 BFGS: 162 19:16:24 -191.939948 35.354646 BFGS: 163 19:16:25 -192.863885 4.819382 BFGS: 164 19:16:25 -193.702347 5.914471 BFGS: 165 19:16:26 -194.493759 5.124351 BFGS: 166 19:16:26 -195.226335 4.914064 BFGS: 167 19:16:26 -195.874167 4.880615 BFGS: 168 19:16:27 -196.508327 4.938775 BFGS: 169 19:16:27 -197.147913 5.129269 BFGS: 170 19:16:28 -197.773124 5.307148 BFGS: 171 19:16:28 -198.388884 5.444307 BFGS: 172 19:16:28 -199.005452 5.514679 BFGS: 173 19:16:28 -199.561884 5.577868 BFGS: 174 19:16:29 -200.188302 5.572814 BFGS: 175 19:16:29 -200.553831 95.240541 BFGS: 176 19:16:30 -201.354449 19.475053 BFGS: 177 19:16:30 -202.066196 5.047628 BFGS: 178 19:16:30 -202.458381 24.841691 BFGS: 179 19:16:31 -203.336719 11.309259 BFGS: 180 19:16:31 -204.114959 7.636552 BFGS: 181 19:16:32 -204.853898 5.622318 BFGS: 182 19:16:32 -205.494189 8.761330 BFGS: 183 19:16:32 -206.075126 12.199710 BFGS: 184 19:16:33 -206.631116 14.666375 BFGS: 185 19:16:33 -207.181089 16.073168 BFGS: 186 19:16:34 -207.724230 16.761106 BFGS: 187 19:16:34 -208.252574 17.085187 BFGS: 188 19:16:34 -208.760555 17.255520 BFGS: 189 19:16:35 -209.246343 17.277971 BFGS: 190 19:16:35 -209.710569 17.141182 BFGS: 191 19:16:35 -210.157681 16.874599 BFGS: 192 19:16:36 -210.594391 16.470526 BFGS: 193 19:16:37 -211.027719 15.910803 BFGS: 194 19:16:37 -211.463778 15.340808 BFGS: 195 19:16:37 -211.899451 14.771380 BFGS: 196 19:16:38 -212.337349 14.243968 BFGS: 197 19:16:38 -212.776765 13.699945 BFGS: 198 19:16:39 -213.219152 13.019204 BFGS: 199 19:16:39 -213.662854 12.304279 BFGS: 200 19:16:40 -214.106512 11.437228 BFGS: 201 19:16:40 -214.548252 10.670065 BFGS: 202 19:16:40 -214.981017 9.738321 BFGS: 203 19:16:41 -215.402369 9.481944 BFGS: 204 19:16:41 -215.815753 5.078645 BFGS: 205 19:16:42 -216.156002 55.395175 BFGS: 206 19:16:42 -216.566905 41.862647 BFGS: 207 19:16:43 -216.653057 854.304404 BFGS: 208 19:16:43 -217.328895 296.968424 BFGS: 209 19:16:43 -217.755811 34.826148 BFGS: 210 19:16:44 -218.078656 31.477227 BFGS: 211 19:16:44 -218.404347 28.297610 BFGS: 212 19:16:44 -218.733774 25.083836 BFGS: 213 19:16:45 -219.069235 21.821279 BFGS: 214 19:16:45 -219.405494 18.560071 BFGS: 215 19:16:46 -219.513846 24.699576 BFGS: 216 19:16:46 -220.061805 18.747386 BFGS: 217 19:16:46 -220.319570 18.947409 BFGS: 218 19:16:47 -220.551996 18.326141 BFGS: 219 19:16:47 -220.753013 17.294761 BFGS: 220 19:16:48 -220.933577 16.062090 BFGS: 221 19:16:48 -221.103538 14.700655 BFGS: 222 19:16:48 -221.267218 13.222923 BFGS: 223 19:16:49 -221.426197 11.653777 BFGS: 224 19:16:49 -221.581635 10.004909 BFGS: 225 19:16:49 -221.733549 8.297663 BFGS: 226 19:16:50 -221.881576 6.580352 BFGS: 227 19:16:50 -222.025210 4.966560 BFGS: 228 19:16:50 -222.163984 4.475391 BFGS: 229 19:16:51 -222.297485 4.481641 BFGS: 230 19:16:51 -222.425591 4.589705 BFGS: 231 19:16:52 -222.548060 6.648420 BFGS: 232 19:16:52 -222.663600 8.660618 BFGS: 233 19:16:53 -222.770714 10.511122 BFGS: 234 19:16:53 -222.869577 12.094296 BFGS: 235 19:16:54 -222.960789 13.436175 BFGS: 236 19:16:54 -223.044692 14.541608 BFGS: 237 19:16:55 -223.121816 15.412719 BFGS: 238 19:16:55 -223.193034 16.047123 BFGS: 239 19:16:55 -223.259691 16.434484 BFGS: 240 19:16:56 -223.323579 16.557225 BFGS: 241 19:16:56 -223.386091 16.317882 BFGS: 242 19:16:56 -223.453011 15.505599 BFGS: 243 19:16:57 -223.529205 14.104222 BFGS: 244 19:16:57 -223.616258 11.992315 BFGS: 245 19:16:57 -223.713492 8.877344 BFGS: 246 19:16:58 -223.820547 4.626878 BFGS: 247 19:16:58 -223.967613 6.699469 BFGS: 248 19:16:58 -224.107738 20.975489 BFGS: 249 19:16:59 -224.237585 42.823854 BFGS: 250 19:16:59 -224.359900 61.904598 BFGS: 251 19:17:00 -224.479036 62.724979 BFGS: 252 19:17:00 -224.585044 60.289676 BFGS: 253 19:17:01 -224.684808 56.210567 BFGS: 254 19:17:01 -224.779563 54.095591 BFGS: 255 19:17:02 -224.872508 50.698044 BFGS: 256 19:17:02 -224.963385 49.154730 BFGS: 257 19:17:03 -225.054025 45.957566 BFGS: 258 19:17:03 -225.143336 45.439523 BFGS: 259 19:17:03 -225.233321 41.040733 BFGS: 260 19:17:04 -225.321368 42.941796 BFGS: 261 19:17:04 -225.411395 35.345147 BFGS: 262 19:17:04 -225.498696 38.984148 BFGS: 263 19:17:05 -225.589001 31.073173 BFGS: 264 19:17:05 -225.678214 33.290507 BFGS: 265 19:17:06 -225.770444 27.156301 BFGS: 266 19:17:06 -225.862765 28.775958 BFGS: 267 19:17:07 -225.958366 23.310740 BFGS: 268 19:17:07 -226.054774 25.707216 BFGS: 269 19:17:07 -226.155398 19.240666 BFGS: 270 19:17:08 -226.257104 24.384548 BFGS: 271 19:17:08 -226.364097 14.266451 BFGS: 272 19:17:08 -226.469958 25.751339 BFGS: 273 19:17:09 -226.582462 11.658898 BFGS: 274 19:17:09 -226.688609 23.029101 BFGS: 275 19:17:10 -226.796128 13.860521 BFGS: 276 19:17:10 -226.902557 21.638123 BFGS: 277 19:17:11 -227.011262 13.811590 BFGS: 278 19:17:11 -227.120061 22.794939 BFGS: 279 19:17:11 -227.231663 11.200352 BFGS: 280 19:17:12 -227.342433 29.101783 BFGS: 281 19:17:12 -227.456630 10.832564 BFGS: 282 19:17:13 -227.567943 33.882836 BFGS: 283 19:17:13 -227.683183 10.308984 BFGS: 284 19:17:14 -227.797693 34.463525 BFGS: 285 19:17:14 -227.917698 17.466604 BFGS: 286 19:17:14 -228.035389 68.562337 BFGS: 287 19:17:15 -228.157321 124.061934 BFGS: 288 19:17:15 -228.273256 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BFGS: 650 19:19:49 -230.894135 114.624820 BFGS: 651 19:19:49 -230.910726 125.147462 BFGS: 652 19:19:50 -230.925382 161.063027 BFGS: 653 19:19:50 -230.933651 260.590382 BFGS: 654 19:19:51 -230.944204 719.190650 BFGS: 655 19:19:51 -230.702874 88.197811 BFGS: 656 19:19:52 -230.784955 137.303170 BFGS: 657 19:19:53 -230.851242 201.926182 BFGS: 658 19:19:53 -230.835303 270.596778 BFGS: 659 19:19:54 -230.866647 498.923395 BFGS: 660 19:19:54 -230.192918 33.026506 BFGS: 661 19:19:55 -230.171366 12.982842 BFGS: 662 19:19:55 -230.241684 16.403569 BFGS: 663 19:19:56 -230.300197 21.568817 BFGS: 664 19:19:56 -230.345411 30.733836 BFGS: 665 19:19:56 -230.389563 45.765093 BFGS: 666 19:19:57 -230.447972 81.209852 BFGS: 667 19:19:57 -230.584408 176.197074 BFGS: 668 19:19:58 -230.608696 198.331895 BFGS: 669 19:19:58 -230.687049 414.366893 BFGS: 670 19:19:59 -230.737782 498.964175 BFGS: 671 19:19:59 -230.782898 515.119665 BFGS: 672 19:20:00 -230.820954 508.681039 BFGS: 673 19:20:00 -230.851524 496.958286 BFGS: 674 19:20:00 -230.874993 474.744701 BFGS: 675 19:20:01 -230.891742 458.598907 BFGS: 676 19:20:01 -229.970538 2110.308110 BFGS: 677 19:20:02 -230.093910 244.389286 BFGS: 678 19:20:02 -230.089740 386.899180 BFGS: 679 19:20:03 -230.273869 999.761363 BFGS: 680 19:20:03 -230.881646 95.855260 BFGS: 681 19:20:04 -229.910641 307.484251 BFGS: 682 19:20:04 -230.869384 486.977702 BFGS: 683 19:20:05 -230.397769 1211.277960 BFGS: 684 19:20:05 -230.363486 8712.837926 BFGS: 685 19:20:06 -230.816298 1477.646838 BFGS: 686 19:20:06 -230.557130 8747.812051 BFGS: 687 19:20:07 -230.894882 1074.301835 BFGS: 688 19:20:07 -230.915983 601.241493 BFGS: 689 19:20:07 -230.932534 265.226319 BFGS: 690 19:20:08 -230.935461 308.788016 BFGS: 691 19:20:08 -230.946193 310.093499 BFGS: 692 19:20:09 -230.948472 204.102883 BFGS: 693 19:20:09 -230.949526 98.300068 BFGS: 694 19:20:10 -230.949986 66.219302 BFGS: 695 19:20:10 -230.950959 22.995907 BFGS: 696 19:20:11 -230.952120 16.224804 BFGS: 697 19:20:11 -230.953657 11.005120 BFGS: 698 19:20:12 -230.954860 7.527379 BFGS: 699 19:20:12 -230.955768 5.841411 BFGS: 700 19:20:13 -230.956759 5.483050 BFGS: 701 19:20:13 -230.958252 1.927955 BFGS: 702 19:20:14 -230.960264 17.774823 BFGS: 703 19:20:14 -230.961869 32.122961 BFGS: 704 19:20:15 -230.962972 30.913088 BFGS: 705 19:20:15 -230.963451 16.143008 BFGS: 706 19:20:16 -230.963565 4.644276 BFGS: 707 19:20:16 -230.963579 1.252630 BFGS: 708 19:20:16 -230.963581 1.257961 BFGS: 709 19:20:17 -230.963581 1.221656 BFGS: 710 19:20:18 -230.963581 1.263416 BFGS: 711 19:20:18 -230.963582 1.446987 BFGS: 712 19:20:18 -230.963584 2.060885 BFGS: 713 19:20:19 -230.963588 3.178465 BFGS: 714 19:20:19 -230.963598 5.132249 BFGS: 715 19:20:19 -230.963626 8.001737 BFGS: 716 19:20:20 -230.963695 11.686773 BFGS: 717 19:20:20 -230.963860 15.115693 BFGS: 718 19:20:21 -230.964213 16.666890 BFGS: 719 19:20:21 -230.964824 16.197968 BFGS: 720 19:20:22 -230.965344 14.948533 BFGS: 721 19:20:22 -230.965486 13.699865 BFGS: 722 19:20:23 -230.965518 13.379112 BFGS: 723 19:20:23 -230.965526 12.960324 BFGS: 724 19:20:23 -230.965540 11.707585 BFGS: 725 19:20:24 -230.965574 7.112780 BFGS: 726 19:20:24 -230.965601 3.190033 BFGS: 727 19:20:25 -230.965623 1.283186 BFGS: 728 19:20:25 -230.965626 1.255637 BFGS: 729 19:20:25 -230.965627 1.304800 BFGS: 730 19:20:26 -230.965629 1.524765 BFGS: 731 19:20:26 -230.965630 1.616595 BFGS: 732 19:20:27 -230.965630 1.603639 BFGS: 733 19:20:27 -230.965630 1.580458 BFGS: 734 19:20:28 -230.965631 1.576157 BFGS: 735 19:20:28 -230.965631 1.582909 BFGS: 736 19:20:28 -230.965631 1.607856 BFGS: 737 19:20:29 -230.965632 1.648249 BFGS: 738 19:20:29 -230.965633 1.723873 BFGS: 739 19:20:29 -230.965638 1.851477 BFGS: 740 19:20:30 -230.965651 2.070161 BFGS: 741 19:20:30 -230.965683 2.424243 BFGS: 742 19:20:30 -230.965767 2.933370 BFGS: 743 19:20:31 -230.965981 3.456358 BFGS: 744 19:20:31 -230.966506 5.706060 BFGS: 745 19:20:32 -230.956612 41.328447 BFGS: 746 19:20:32 -230.966926 35.787483 BFGS: 747 19:20:32 -230.963667 13.266020 BFGS: 748 19:20:33 -230.964970 15.120042 BFGS: 749 19:20:33 -230.805701 832.717862 BFGS: 750 19:20:34 -229.812745 210.598279 BFGS: 751 19:20:34 -230.255480 565.832897 BFGS: 752 19:20:35 -230.102083 104.771274 BFGS: 753 19:20:35 -230.585903 170.102539 BFGS: 754 19:20:36 -229.999259 216.193435 BFGS: 755 19:20:36 -230.050418 137.193458 BFGS: 756 19:20:37 -230.078719 106.474314 BFGS: 757 19:20:37 -230.135648 107.671704 BFGS: 758 19:20:38 -230.179818 111.081885 BFGS: 759 19:20:38 -230.333585 174.296955 BFGS: 760 19:20:39 -230.454152 694.807625 BFGS: 761 19:20:39 -230.472367 517.419415 BFGS: 762 19:20:40 -230.613421 57.760523 BFGS: 763 19:20:40 -230.680289 109.391803 BFGS: 764 19:20:40 -230.286258 498.689686 BFGS: 765 19:20:41 -230.666620 128.815361 BFGS: 766 19:20:41 -230.712427 81.912989 BFGS: 767 19:20:42 -230.784664 91.402822 BFGS: 768 19:20:42 -230.803676 108.323936 BFGS: 769 19:20:42 -230.811844 101.180215 BFGS: 770 19:20:43 -230.818169 93.625969 BFGS: 771 19:20:43 -230.825973 77.847675 BFGS: 772 19:20:43 -230.867507 94.826497 BFGS: 773 19:20:44 -230.880290 117.429479 BFGS: 774 19:20:44 -230.896821 138.842400 BFGS: 775 19:20:45 -230.904085 133.954348 BFGS: 776 19:20:45 -230.928448 118.691192 BFGS: 777 19:20:45 -230.957929 58.401313 BFGS: 778 19:20:46 -230.979717 18.486657 BFGS: 779 19:20:46 -230.986200 19.456730 BFGS: 780 19:20:47 -230.987773 22.522811 BFGS: 781 19:20:47 -230.988381 7.720233 BFGS: 782 19:20:47 -230.988712 8.911421 BFGS: 783 19:20:48 -230.988943 3.104265 BFGS: 784 19:20:48 -230.988977 1.265419 BFGS: 785 19:20:49 -230.989019 2.188641 BFGS: 786 19:20:49 -230.989052 2.101960 BFGS: 787 19:20:50 -230.989145 1.807598 BFGS: 788 19:20:50 -230.989319 1.633272 BFGS: 789 19:20:50 -230.989857 2.737006 BFGS: 790 19:20:51 -230.991362 4.921655 BFGS: 791 19:20:51 -230.994620 7.832241 BFGS: 792 19:20:52 -230.999749 8.313402 BFGS: 793 19:20:52 -230.954121 571.290367 BFGS: 794 19:20:53 -230.859085 320.881096 BFGS: 795 19:20:53 -230.886106 59.876245 BFGS: 796 19:20:53 -230.527992 212.149500 BFGS: 797 19:20:54 -230.936134 12.359800 BFGS: 798 19:20:54 -230.970469 8.555918 BFGS: 799 19:20:55 -230.981009 8.920668 BFGS: 800 19:20:55 -230.984375 5.113947 BFGS: 801 19:20:55 -230.989000 5.543675 BFGS: 802 19:20:56 -230.992118 5.820394 BFGS: 803 19:20:56 -230.994981 7.085161 BFGS: 804 19:20:57 -230.995729 5.865255 BFGS: 805 19:20:57 -230.995921 5.617656 BFGS: 806 19:20:58 -230.996013 5.218782 BFGS: 807 19:20:58 -230.996209 4.056524 BFGS: 808 19:20:59 -230.996557 7.323619 BFGS: 809 19:20:59 -230.997092 9.255605 BFGS: 810 19:20:59 -230.997560 10.693986 BFGS: 811 19:21:00 -230.997957 12.994369 BFGS: 812 19:21:00 -230.998252 12.349839 BFGS: 813 19:21:01 -230.998650 11.470264 BFGS: 814 19:21:01 -230.999728 16.700143 BFGS: 815 19:21:02 -231.001662 24.252017 BFGS: 816 19:21:02 -231.004093 24.748314 BFGS: 817 19:21:02 -230.980183 66.580751 BFGS: 818 19:21:03 -230.595050 7955.017118 BFGS: 819 19:21:03 -229.996985 163.587822 BFGS: 820 19:21:03 -230.112654 213.725048 BFGS: 821 19:21:04 -230.362879 581.712207 BFGS: 822 19:21:04 -230.091197 328.337595 BFGS: 823 19:21:05 -229.623010 733.925345 BFGS: 824 19:21:05 -230.338223 830.359205 BFGS: 825 19:21:06 -230.685153 183.505879 BFGS: 826 19:21:06 -230.657352 991.186420 BFGS: 827 19:21:07 -230.866789 57.228436 BFGS: 828 19:21:07 -230.903292 67.807556 BFGS: 829 19:21:08 -230.923460 86.297587 BFGS: 830 19:21:08 -230.928562 70.642440 BFGS: 831 19:21:09 -230.935794 51.586726 BFGS: 832 19:21:09 -230.945551 27.888089 BFGS: 833 19:21:10 -230.955758 8.660034 BFGS: 834 19:21:10 -230.962317 9.044437 BFGS: 835 19:21:10 -230.963337 6.398517 BFGS: 836 19:21:11 -230.963397 5.118347 BFGS: 837 19:21:11 -230.963423 3.556867 BFGS: 838 19:21:12 -230.963440 3.223720 BFGS: 839 19:21:12 -230.963450 1.697372 BFGS: 840 19:21:12 -230.963453 1.283633 BFGS: 841 19:21:13 -230.963453 1.279243 BFGS: 842 19:21:13 -230.963454 1.279713 BFGS: 843 19:21:14 -230.963454 1.313502 BFGS: 844 19:21:14 -230.963454 1.290820 BFGS: 845 19:21:14 -230.963454 1.280236 BFGS: 846 19:21:15 -230.963457 1.867221 BFGS: 847 19:21:15 -230.963462 3.160600 BFGS: 848 19:21:16 -230.963478 5.710839 BFGS: 849 19:21:16 -230.963516 9.640014 BFGS: 850 19:21:17 -230.963615 16.268369 BFGS: 851 19:21:17 -230.963848 27.178837 BFGS: 852 19:21:18 -230.964383 45.200872 BFGS: 853 19:21:18 -230.965598 44.372910 BFGS: 854 19:21:19 -230.965965 134.625206 BFGS: 855 19:21:19 -230.963731 4.860168 BFGS: 856 19:21:19 -230.966167 47.283410 BFGS: 857 19:21:20 -230.966608 125.493117 BFGS: 858 19:21:20 -230.963916 1963.340879 BFGS: 859 19:21:21 -230.956646 58.804611 BFGS: 860 19:21:21 -230.961818 83.643797 BFGS: 861 19:21:21 -230.963725 233.031893 BFGS: 862 19:21:22 -230.963932 312.555638 BFGS: 863 19:21:22 -230.964086 371.051589 BFGS: 864 19:21:23 -230.964156 592.925043 BFGS: 865 19:21:23 -230.964194 966.207382 BFGS: 866 19:21:23 -230.886646 189.703064 BFGS: 867 19:21:24 -230.945231 86.471374 BFGS: 868 19:21:24 -230.959540 143.401475 BFGS: 869 19:21:24 -230.960924 123.043377 BFGS: 870 19:21:25 -230.961288 125.389257 BFGS: 871 19:21:25 -230.962359 154.037561 BFGS: 872 19:21:26 -230.963059 229.341418 BFGS: 873 19:21:26 -230.963631 473.593827 BFGS: 874 19:21:26 -230.964080 1032.012901 BFGS: 875 19:21:27 -230.964018 589.673062 BFGS: 876 19:21:27 -230.964191 1263.812898 BFGS: 877 19:21:28 -230.964307 5211.671812 BFGS: 878 19:21:28 -230.963363 1213.269164 Minimization stalled after 879 steps. Maximum force component: 1539.516465746365 eV/Angstrom Maximum stress component: 0.011392373366151187 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.24590456e-01 0.00000000e+00 2.84520073e-01] [7.54095439e-02 5.10679438e-27 7.15479927e-01] [4.24590456e-01 5.00000000e-01 2.84520073e-01] [5.75409544e-01 5.00000000e-01 7.15479927e-01] [7.56688560e-02 0.00000000e+00 7.15559892e-01] [9.24331144e-01 3.67592682e-27 2.84440108e-01] [5.75668856e-01 5.00000000e-01 7.15559892e-01] [4.24331144e-01 5.00000000e-01 2.84440108e-01] [5.90140355e-07 2.03700068e-31 5.00000144e-01] [9.99999410e-01 0.00000000e+00 4.99999856e-01] [5.00000590e-01 5.00000000e-01 5.00000144e-01] [4.99999410e-01 5.00000000e-01 4.99999856e-01] [5.83843238e-01 2.05383540e-31 8.54928297e-01] [4.16156762e-01 0.00000000e+00 1.45071703e-01] [8.38432380e-02 5.00000000e-01 8.54928297e-01] [9.16156762e-01 5.00000000e-01 1.45071703e-01] [5.84247737e-01 1.75081050e-31 8.54745120e-01] [4.15752263e-01 3.07233574e-32 1.45254880e-01] [8.42477367e-02 5.00000000e-01 8.54745120e-01] [9.15752263e-01 5.00000000e-01 1.45254880e-01] [2.10605939e-01 3.36694328e-33 3.83016861e-01] [7.89394061e-01 1.46462032e-31 6.16983139e-01] [7.10605939e-01 5.00000000e-01 3.83016861e-01] [2.89394061e-01 5.00000000e-01 6.16983139e-01] [8.79583364e-01 1.67084560e-31 1.25169945e-01] [1.20416636e-01 1.14476071e-31 8.74830055e-01] [3.79583364e-01 5.00000000e-01 1.25169945e-01] [6.20416636e-01 5.00000000e-01 8.74830055e-01] [9.59275161e-01 5.05041491e-33 3.77652352e-01] [4.07248393e-02 6.73388655e-33 6.22347648e-01] [4.59275161e-01 5.00000000e-01 3.77652352e-01] [5.40724839e-01 5.00000000e-01 6.22347648e-01]] cellpar = Cell([[7.957073804466317, 8.2498321343744e-17, 1.0857375819172692], [-3.828249071203228e-17, 3.6608729745099944, 2.786938197618256e-17], [-0.6672924368543935, 6.386447187942557e-17, 7.073578453521092]]) forces = [[ 1.14060851e+01 -2.01266921e-16 -3.07858274e+01] [-1.14060851e+01 2.01266921e-16 3.07858274e+01] [ 1.14060851e+01 -2.01266921e-16 -3.07858274e+01] [-1.14060851e+01 2.01266921e-16 3.07858274e+01] [ 1.12753889e+01 -2.00229599e-16 -3.05615057e+01] [-1.12753889e+01 2.00229599e-16 3.05615057e+01] [ 1.12753889e+01 -2.00229599e-16 -3.05615057e+01] [-1.12753889e+01 2.00229599e-16 3.05615057e+01] [ 5.72604595e+02 -1.00448211e-14 -1.53951647e+03] [-5.72604595e+02 1.00448211e-14 1.53951647e+03] [ 5.72604595e+02 -1.00448211e-14 -1.53951647e+03] [-5.72604595e+02 1.00448211e-14 1.53951647e+03] [ 7.80420649e-01 1.33664035e-17 6.40428592e-01] [-7.80420649e-01 -1.33664035e-17 -6.40428592e-01] [ 7.80420649e-01 1.33664035e-17 6.40428592e-01] [-7.80420649e-01 -1.33664035e-17 -6.40428592e-01] [-8.24241809e-01 -1.15485515e-17 -4.16417764e-01] [ 8.24241809e-01 1.15485515e-17 4.16417764e-01] [-8.24241809e-01 -1.15485515e-17 -4.16417764e-01] [ 8.24241809e-01 1.15485515e-17 4.16417764e-01] [-9.75017990e-03 4.18688761e-19 5.12813935e-02] [ 9.75017990e-03 -4.18688761e-19 -5.12813935e-02] [-9.75017990e-03 4.18688761e-19 5.12813935e-02] [ 9.75017990e-03 -4.18688761e-19 -5.12813935e-02] [ 2.21100030e-01 2.09904226e-18 1.06026034e-02] [-2.21100030e-01 -2.09904226e-18 -1.06026034e-02] [ 2.21100030e-01 2.09904226e-18 1.06026034e-02] [-2.21100030e-01 -2.09904226e-18 -1.06026034e-02] [-2.30371771e-01 -4.16489545e-18 -2.11242800e-01] [ 2.30371771e-01 4.16489545e-18 2.11242800e-01] [-2.30371771e-01 -4.16489545e-18 -2.11242800e-01] [ 2.30371771e-01 4.16489545e-18 2.11242800e-01]] stress = [-6.89331124e-03 -1.13923734e-02 -2.12823488e-03 -3.89186593e-18 6.83533277e-04 1.00282238e-19] energy per atom = -7.21760509318796 ===============================================