element(s): ['O', 'Ti'] AFLOW prototype label: A7B4_aP110_2_35i_20i 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', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51', 'x52', 'y52', 'z52', 'x53', 'y53', 'z53', 'x54', 'y54', 'z54', 'x55', 'y55', 'z55'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1046', '1.6197534', '2.1737325', '92.0556', '92.6153', '91.9852', '0.30621647', '0.12186687', '0.82261157', '0.40620144', '0.87087542', '0.033952867', '0.87719853', '0.31768695', '0.21897047', '0.13087428', '0.10496402', '0.26083053', '0.52874362', '0.70520604', '0.75070809', '0.35696638', '0.28459949', '0.68427694', '0.62416213', '0.095166784', '0.71494406', '0.56655363', '0.87485851', '0.61005428', '0.81837916', '0.66633617', '0.63199633', '0.16054242', '0.88453107', '0.88548547', '0.53912063', '0.91557235', '0.85878046', '0.93863436', '0.50178375', '0.34834838', '0.73595034', '0.095795107', '0.27718674', '0.011925498', '0.89349026', '0.31206667', '0.93657728', '0.67182424', '0.20585044', '0.21680526', '0.46899291', '0.23394904', '0.67789341', '0.91893134', '0.41914762', '0.93219351', '0.70382424', '0.46263812', '0.20960132', '0.30055117', '0.11200011', '0.14434906', '0.069439193', '0.0057786538', '0.32327242', '0.31098682', '0.94472828', '0.42663958', '0.69483633', '0.9122609', '0.36858661', '0.46960406', '0.80886652', '0.60734617', '0.27031673', '0.83437029', '0.081526883', '0.72265384', '0.018483218', '0.33344551', '0.50410356', '0.061619695', '0.72616995', '0.10623082', '0.55158364', '0.81848114', '0.48788821', '0.51309356', '0.7614824', '0.27134826', '0.40744077', '0.017330794', '0.067541295', '0.43221139', '0.50409267', '0.51707947', '0.62184517', '0.73420406', '0.31687658', '0.65816181', '0.14154373', '0.90679', '0.14252019', '0.94530296', '0.49136538', '0.076773539', '0.53970205', '0.69883322', '0.4792112', '0.12300101', '0.39607043', '0.0072566398', '0.35643775', '0.17794714', '0.038533617', '0.32778864', '0.2932672', '0.80615724', '0.43392031', '0.92677407', '0.15931816', '0.5225431', '0.19485624', '0.60644469', '0.23043244', '0.024323855', '0.35785309', '0.28026726', '0.90873085', '0.59076079', '0.042720641', '0.12368065', '0.56153898', '0.081350555', '0.0049243854', '0.79214919', '0.15830406', '0.77346106', '0.23939128', '0.15533811', '0.27545771', '0.23925873', '0.081435894', '0.50897202', '0.79008948', '0.038067034', '0.62687179', '0.55891751', '0.28007267', '0.40562515', '0.59068799', '0.23825073', '0.52536434', '0.3607419', '0.47365042', '0.30546722', '0.39077427', '0.43135035', '0.4246957', '0.15876573', '0.32315375', '0.79606498', '0.80669568', '0.35934946', '0.6774603', '0.038968652', '0.12275771', '0.89137546', '0.0076124864'] 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.30621647 0.12186687 0.82261157] [0.40620144 0.87087542 0.03395287] [0.87719853 0.31768695 0.21897047] [0.13087428 0.10496402 0.26083053] [0.52874362 0.70520604 0.75070809] [0.35696638 0.28459949 0.68427694] [0.62416213 0.09516678 0.71494406] [0.56655363 0.87485851 0.61005428] [0.81837916 0.66633617 0.63199633] [0.16054242 0.88453107 0.88548547] [0.53912063 0.91557235 0.85878046] [0.93863436 0.50178375 0.34834838] [0.73595034 0.09579511 0.27718674] [0.0119255 0.89349026 0.31206667] [0.93657728 0.67182424 0.20585044] [0.21680526 0.46899291 0.23394904] [0.67789341 0.91893134 0.41914762] [0.93219351 0.70382424 0.46263812] [0.20960132 0.30055117 0.11200011] [0.14434906 0.06943919 0.00577865] [0.32327242 0.31098682 0.94472828] [0.42663958 0.69483633 0.9122609 ] [0.36858661 0.46960406 0.80886652] [0.60734617 0.27031673 0.83437029] [0.08152688 0.72265384 0.01848322] [0.33344551 0.50410356 0.0616197 ] [0.72616995 0.10623082 0.55158364] [0.81848114 0.48788821 0.51309356] [0.7614824 0.27134826 0.40744077] [0.01733079 0.0675413 0.43221139] [0.50409267 0.51707947 0.62184517] [0.73420406 0.31687658 0.65816181] [0.14154373 0.90679 0.14252019] [0.94530296 0.49136538 0.07677354] [0.53970205 0.69883322 0.4792112 ] [0.12300101 0.39607043 0.00725664] [0.35643775 0.17794714 0.03853362] [0.32778864 0.2932672 0.80615724] [0.43392031 0.92677407 0.15931816] [0.5225431 0.19485624 0.60644469] [0.23043244 0.02432385 0.35785309] [0.28026726 0.90873085 0.59076079] [0.04272064 0.12368065 0.56153898] [0.08135056 0.00492439 0.79214919] [0.15830406 0.77346106 0.23939128] [0.15533811 0.27545771 0.23925873] [0.08143589 0.50897202 0.79008948] [0.03806703 0.62687179 0.55891751] [0.28007267 0.40562515 0.59068799] [0.23825073 0.52536434 0.3607419 ] [0.47365042 0.30546722 0.39077427] [0.43135035 0.4246957 0.15876573] [0.32315375 0.79606498 0.80669568] [0.35934946 0.6774603 0.03896865] [0.12275771 0.89137546 0.00761249]] spacegroup = 2 cell = [[7.1046, 0, 0], [-0.39864219626447, 11.500793176532, 0], [-0.70468299763986, -0.57870591220979, 15.416556476399]] ========================================= Step Time Energy fmax BFGS: 0 13:22:10 -627.269006 3.6103 BFGS: 1 13:22:10 -633.176292 3.1343 BFGS: 2 13:22:11 -638.509513 3.1198 BFGS: 3 13:22:11 -642.707506 3.1425 BFGS: 4 13:22:11 -646.014086 3.1502 BFGS: 5 13:22:12 -648.605479 3.1448 BFGS: 6 13:22:12 -650.591077 3.1315 BFGS: 7 13:22:12 -652.119398 3.1100 BFGS: 8 13:22:12 -653.307498 3.0837 BFGS: 9 13:22:12 -654.254953 3.0565 BFGS: 10 13:22:12 -655.030989 3.0257 BFGS: 11 13:22:13 -655.678728 2.9938 BFGS: 12 13:22:13 -656.231479 2.9615 BFGS: 13 13:22:13 -656.713862 2.9300 BFGS: 14 13:22:13 -657.142999 2.9001 BFGS: 15 13:22:13 -657.531171 2.8700 BFGS: 16 13:22:14 -657.887796 2.8394 BFGS: 17 13:22:14 -658.219924 2.8086 BFGS: 18 13:22:14 -658.532736 2.7778 BFGS: 19 13:22:14 -658.830394 2.7471 BFGS: 20 13:22:15 -659.115773 2.7167 BFGS: 21 13:22:15 -659.391435 2.6872 BFGS: 22 13:22:15 -659.659132 2.6591 BFGS: 23 13:22:16 -659.920377 2.6320 BFGS: 24 13:22:16 -660.176209 2.6052 BFGS: 25 13:22:16 -660.427530 2.5785 BFGS: 26 13:22:16 -660.675083 2.5523 BFGS: 27 13:22:17 -660.919436 2.5265 BFGS: 28 13:22:17 -661.161102 2.5013 BFGS: 29 13:22:17 -661.400468 2.4765 BFGS: 30 13:22:18 -661.637779 2.4519 BFGS: 31 13:22:18 -661.873246 2.4275 BFGS: 32 13:22:18 -662.107049 2.4035 BFGS: 33 13:22:19 -662.339382 2.3806 BFGS: 34 13:22:19 -662.570253 2.3580 BFGS: 35 13:22:19 -662.799797 2.3357 BFGS: 36 13:22:20 -663.028032 2.3141 BFGS: 37 13:22:20 -663.254998 2.2929 BFGS: 38 13:22:21 -663.480733 2.2728 BFGS: 39 13:22:21 -663.705241 2.2530 BFGS: 40 13:22:21 -663.928466 2.2335 BFGS: 41 13:22:21 -664.150431 2.2141 BFGS: 42 13:22:22 -664.371131 2.1946 BFGS: 43 13:22:22 -664.590549 2.1752 BFGS: 44 13:22:22 -664.808659 2.1559 BFGS: 45 13:22:23 -665.025437 2.1367 BFGS: 46 13:22:23 -665.240851 2.1175 BFGS: 47 13:22:24 -665.454869 2.0984 BFGS: 48 13:22:24 -665.667456 2.0792 BFGS: 49 13:22:25 -665.878577 2.0601 BFGS: 50 13:22:25 -666.088193 2.0408 BFGS: 51 13:22:25 -666.296267 2.0215 BFGS: 52 13:22:26 -666.502789 2.0022 BFGS: 53 13:22:26 -666.707748 1.9830 BFGS: 54 13:22:27 -666.911130 1.9643 BFGS: 55 13:22:27 -667.112881 1.9457 BFGS: 56 13:22:28 -667.312978 1.9275 BFGS: 57 13:22:28 -667.511384 1.9093 BFGS: 58 13:22:28 -667.708079 1.8911 BFGS: 59 13:22:28 -667.903009 1.8727 BFGS: 60 13:22:29 -668.096168 1.8544 BFGS: 61 13:22:29 -668.287566 1.8360 BFGS: 62 13:22:29 -668.477178 1.8174 BFGS: 63 13:22:30 -668.664995 1.7987 BFGS: 64 13:22:30 -668.851006 1.7800 BFGS: 65 13:22:30 -669.035181 1.7609 BFGS: 66 13:22:31 -669.217503 1.7416 BFGS: 67 13:22:31 -669.397973 1.7224 BFGS: 68 13:22:31 -669.576591 1.7031 BFGS: 69 13:22:31 -669.753349 1.6838 BFGS: 70 13:22:32 -669.928236 1.6645 BFGS: 71 13:22:32 -670.101233 1.6452 BFGS: 72 13:22:32 -670.272333 1.6258 BFGS: 73 13:22:33 -670.441527 1.6066 BFGS: 74 13:22:33 -670.608811 1.5875 BFGS: 75 13:22:33 -670.774187 1.5683 BFGS: 76 13:22:34 -670.937694 1.5489 BFGS: 77 13:22:34 -671.099394 1.5293 BFGS: 78 13:22:34 -671.259313 1.5095 BFGS: 79 13:22:35 -671.417476 1.4893 BFGS: 80 13:22:35 -671.573912 1.4688 BFGS: 81 13:22:35 -671.728673 1.4481 BFGS: 82 13:22:36 -671.881815 1.4274 BFGS: 83 13:22:36 -672.033428 1.4066 BFGS: 84 13:22:36 -672.183617 1.3856 BFGS: 85 13:22:37 -672.332516 1.3642 BFGS: 86 13:22:37 -672.480328 1.3428 BFGS: 87 13:22:37 -672.627237 1.3213 BFGS: 88 13:22:37 -672.773311 1.2998 BFGS: 89 13:22:38 -672.918563 1.2781 BFGS: 90 13:22:38 -673.063062 1.2564 BFGS: 91 13:22:38 -673.206768 1.2345 BFGS: 92 13:22:39 -673.348968 1.2125 BFGS: 93 13:22:39 -673.488828 1.1903 BFGS: 94 13:22:39 -673.626032 1.1679 BFGS: 95 13:22:40 -673.760455 1.1453 BFGS: 96 13:22:40 -673.892141 1.1226 BFGS: 97 13:22:40 -674.021272 1.0996 BFGS: 98 13:22:41 -674.148196 1.0764 BFGS: 99 13:22:41 -674.273211 1.0528 BFGS: 100 13:22:41 -674.396613 1.0289 BFGS: 101 13:22:42 -674.518623 1.0052 BFGS: 102 13:22:42 -674.638846 0.9810 BFGS: 103 13:22:42 -674.756623 0.9566 BFGS: 104 13:22:43 -674.871713 0.9319 BFGS: 105 13:22:43 -674.984074 0.9072 BFGS: 106 13:22:43 -675.093358 0.8825 BFGS: 107 13:22:44 -675.199119 0.8582 BFGS: 108 13:22:44 -675.301312 0.8341 BFGS: 109 13:22:44 -675.400009 0.8101 BFGS: 110 13:22:45 -675.495414 0.7865 BFGS: 111 13:22:45 -675.587866 0.7629 BFGS: 112 13:22:46 -675.677668 0.7396 BFGS: 113 13:22:46 -675.765360 0.7169 BFGS: 114 13:22:47 -675.851271 0.6950 BFGS: 115 13:22:47 -675.935583 0.6734 BFGS: 116 13:22:47 -676.018479 0.6531 BFGS: 117 13:22:48 -676.100054 0.6330 BFGS: 118 13:22:48 -676.180331 0.6131 BFGS: 119 13:22:48 -676.259034 0.5956 BFGS: 120 13:22:48 -676.335096 0.5807 BFGS: 121 13:22:48 -676.408912 0.5626 BFGS: 122 13:22:49 -676.480881 0.5443 BFGS: 123 13:22:49 -676.550983 0.5267 BFGS: 124 13:22:49 -676.618614 0.5136 BFGS: 125 13:22:49 -676.683882 0.4976 BFGS: 126 13:22:49 -676.747103 0.4826 BFGS: 127 13:22:50 -676.806646 0.4749 BFGS: 128 13:22:50 -676.863798 0.4625 BFGS: 129 13:22:50 -676.918902 0.4484 BFGS: 130 13:22:50 -676.972047 0.4340 BFGS: 131 13:22:51 -677.023087 0.4193 BFGS: 132 13:22:51 -677.071904 0.4030 BFGS: 133 13:22:51 -677.118701 0.3867 BFGS: 134 13:22:51 -677.163333 0.3698 BFGS: 135 13:22:52 -677.205885 0.3527 BFGS: 136 13:22:52 -677.246254 0.3350 BFGS: 137 13:22:52 -677.284467 0.3238 BFGS: 138 13:22:53 -677.320494 0.3157 BFGS: 139 13:22:53 -677.354318 0.3049 BFGS: 140 13:22:53 -677.385897 0.2934 BFGS: 141 13:22:54 -677.415270 0.2794 BFGS: 142 13:22:54 -677.442510 0.2646 BFGS: 143 13:22:55 -677.467772 0.2480 BFGS: 144 13:22:55 -677.491150 0.2313 BFGS: 145 13:22:55 -677.512697 0.2133 BFGS: 146 13:22:56 -677.532478 0.2044 BFGS: 147 13:22:56 -677.550610 0.2024 BFGS: 148 13:22:56 -677.567254 0.2006 BFGS: 149 13:22:57 -677.582593 0.1990 BFGS: 150 13:22:57 -677.596849 0.1977 BFGS: 151 13:22:57 -677.610192 0.1968 BFGS: 152 13:22:58 -677.622805 0.1962 BFGS: 153 13:22:58 -677.634851 0.1966 BFGS: 154 13:22:58 -677.646499 0.1974 BFGS: 155 13:22:59 -677.657829 0.1980 BFGS: 156 13:22:59 -677.668978 0.1990 BFGS: 157 13:22:59 -677.679988 0.2002 BFGS: 158 13:23:00 -677.691020 0.2017 BFGS: 159 13:23:00 -677.702026 0.2030 BFGS: 160 13:23:01 -677.713045 0.2043 BFGS: 161 13:23:01 -677.724107 0.2055 BFGS: 162 13:23:01 -677.735228 0.2065 BFGS: 163 13:23:01 -677.746559 0.2075 BFGS: 164 13:23:02 -677.758124 0.2083 BFGS: 165 13:23:02 -677.770397 0.2089 BFGS: 166 13:23:02 -677.783761 0.2100 BFGS: 167 13:23:03 -677.798323 0.2111 BFGS: 168 13:23:04 -677.814113 0.2123 BFGS: 169 13:23:04 -677.831174 0.2136 BFGS: 170 13:23:04 -677.849526 0.2150 BFGS: 171 13:23:05 -677.869177 0.2173 BFGS: 172 13:23:05 -677.890242 0.2202 BFGS: 173 13:23:06 -677.912719 0.2234 BFGS: 174 13:23:06 -677.936553 0.2266 BFGS: 175 13:23:07 -677.961684 0.2302 BFGS: 176 13:23:07 -677.988107 0.2337 BFGS: 177 13:23:08 -678.015736 0.2376 BFGS: 178 13:23:08 -678.044536 0.2417 BFGS: 179 13:23:08 -678.074566 0.2465 BFGS: 180 13:23:09 -678.105961 0.2519 BFGS: 181 13:23:09 -678.138836 0.2578 BFGS: 182 13:23:10 -678.173145 0.2638 BFGS: 183 13:23:10 -678.208312 0.2710 BFGS: 184 13:23:11 -678.245080 0.2803 BFGS: 185 13:23:11 -678.286011 0.2931 BFGS: 186 13:23:11 -678.334172 0.3090 BFGS: 187 13:23:12 -678.392607 0.3279 BFGS: 188 13:23:12 -678.465882 0.3510 BFGS: 189 13:23:13 -678.562250 0.3791 BFGS: 190 13:23:13 -678.698926 0.4410 BFGS: 191 13:23:13 -678.897678 0.5806 BFGS: 192 13:23:14 -679.156287 0.6396 BFGS: 193 13:23:14 -679.436631 0.5805 BFGS: 194 13:23:15 -679.726329 0.5763 BFGS: 195 13:23:15 -680.047062 0.6325 BFGS: 196 13:23:16 -680.383451 0.6667 BFGS: 197 13:23:16 -680.729252 0.6807 BFGS: 198 13:23:16 -681.059984 0.6572 BFGS: 199 13:23:17 -681.395570 0.6493 BFGS: 200 13:23:17 -681.722630 0.6663 BFGS: 201 13:23:17 -682.038597 0.6911 BFGS: 202 13:23:18 -682.344120 0.7155 BFGS: 203 13:23:18 -682.639452 0.7398 BFGS: 204 13:23:18 -682.924494 0.7633 BFGS: 205 13:23:18 -683.200426 0.7845 BFGS: 206 13:23:19 -683.468495 0.8055 BFGS: 207 13:23:19 -683.729024 0.8245 BFGS: 208 13:23:19 -683.983400 0.8416 BFGS: 209 13:23:20 -684.233303 0.8565 BFGS: 210 13:23:20 -684.476758 0.8690 BFGS: 211 13:23:20 -684.713525 0.8797 BFGS: 212 13:23:21 -684.943836 0.8887 BFGS: 213 13:23:21 -685.167912 0.8958 BFGS: 214 13:23:21 -685.386454 0.9022 BFGS: 215 13:23:22 -685.599839 0.9058 BFGS: 216 13:23:22 -685.808256 0.9083 BFGS: 217 13:23:22 -686.012916 0.9070 BFGS: 218 13:23:23 -686.214307 0.9011 BFGS: 219 13:23:23 -686.412765 0.8923 BFGS: 220 13:23:24 -686.608372 0.8796 BFGS: 221 13:23:24 -686.801876 0.8647 BFGS: 222 13:23:24 -686.993870 0.8686 BFGS: 223 13:23:24 -687.185536 0.8835 BFGS: 224 13:23:25 -687.378331 0.8967 BFGS: 225 13:23:25 -687.572935 0.9074 BFGS: 226 13:23:25 -687.769124 0.9436 BFGS: 227 13:23:25 -687.966736 0.9985 BFGS: 228 13:23:26 -688.165334 1.0516 BFGS: 229 13:23:26 -688.363537 1.1028 BFGS: 230 13:23:26 -688.560555 1.1500 BFGS: 231 13:23:27 -688.755428 1.1901 BFGS: 232 13:23:27 -688.948808 1.2313 BFGS: 233 13:23:27 -689.139759 1.2637 BFGS: 234 13:23:27 -689.328036 1.2989 BFGS: 235 13:23:28 -689.515323 1.3245 BFGS: 236 13:23:28 -689.699223 1.3533 BFGS: 237 13:23:28 -689.884282 1.3750 BFGS: 238 13:23:29 -690.067463 1.3996 BFGS: 239 13:23:29 -690.252197 1.4193 BFGS: 240 13:23:29 -690.436283 1.4382 BFGS: 241 13:23:30 -690.621338 1.4544 BFGS: 242 13:23:30 -690.806006 1.5007 BFGS: 243 13:23:31 -690.991753 1.5567 BFGS: 244 13:23:31 -691.177835 1.6115 BFGS: 245 13:23:31 -691.365580 1.6648 BFGS: 246 13:23:32 -691.572464 1.7378 BFGS: 247 13:23:32 -692.017123 2.5212 BFGS: 248 13:23:33 -692.627516 2.2912 BFGS: 249 13:23:33 -693.284091 2.4997 BFGS: 250 13:23:33 -694.198824 1.9889 BFGS: 251 13:23:34 -695.053599 2.3347 BFGS: 252 13:23:34 -695.998348 2.6235 BFGS: 253 13:23:34 -696.881670 3.2457 BFGS: 254 13:23:34 -697.720890 3.7564 BFGS: 255 13:23:35 -698.543229 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13:56:29 -2030.371874 136082.8187 BFGS: 6655 13:56:29 -2030.417436 194601.1528 BFGS: 6656 13:56:29 -2030.184045 152826.6706 BFGS: 6657 13:56:29 -2030.453737 115688.8648 BFGS: 6658 13:56:29 -2030.358125 75461.6390 BFGS: 6659 13:56:30 -2030.403479 133133.9406 BFGS: 6660 13:56:30 -2030.314541 101052.7866 BFGS: 6661 13:56:30 -2030.443294 144317.4702 BFGS: 6662 13:56:30 -2030.289202 103573.2551 BFGS: 6663 13:56:30 -2029.652837 232446.8689 BFGS: 6664 13:56:30 -2030.328137 282060.8589 BFGS: 6665 13:56:30 -2029.964842 134654.9531 BFGS: 6666 13:56:30 -2030.419986 118883.2508 BFGS: 6667 13:56:30 -2030.122801 56937.2997 BFGS: 6668 13:56:30 -2030.442410 81656.4980 BFGS: 6669 13:56:30 -2030.420619 111877.1261 BFGS: 6670 13:56:30 -2029.981126 313870.0849 BFGS: 6671 13:56:31 -2030.435685 320890.2861 BFGS: 6672 13:56:31 -2030.154381 150540.4027 BFGS: 6673 13:56:31 -2030.445880 139961.8719 BFGS: 6674 13:56:31 -2030.244430 137173.5595 BFGS: 6675 13:56:31 -2030.445526 175805.7217 BFGS: 6676 13:56:31 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13:56:36 -2030.243036 72759.6479 BFGS: 6722 13:56:36 -2030.420074 70307.3741 BFGS: 6723 13:56:36 -2030.257240 99642.0385 BFGS: 6724 13:56:36 -2030.184834 154952.4414 BFGS: 6725 13:56:36 -2030.359189 91914.9527 BFGS: 6726 13:56:36 -2030.297895 126647.0239 BFGS: 6727 13:56:36 -2030.446900 192414.4384 BFGS: 6728 13:56:36 -2030.206188 71139.3843 BFGS: 6729 13:56:36 -2030.448830 115142.3342 BFGS: 6730 13:56:36 -2030.033676 98911.4701 BFGS: 6731 13:56:37 -2030.416523 144302.7580 BFGS: 6732 13:56:37 -2030.382324 176257.1893 BFGS: 6733 13:56:37 -2030.165885 127302.3391 BFGS: 6734 13:56:37 -2030.428931 104217.0369 BFGS: 6735 13:56:37 -2030.341095 61942.1236 BFGS: 6736 13:56:37 -2030.432061 81495.1353 BFGS: 6737 13:56:37 -2030.269654 64660.2375 BFGS: 6738 13:56:37 -2030.352974 98997.9488 BFGS: 6739 13:56:37 -2030.431374 153071.0631 BFGS: 6740 13:56:37 -2030.337196 124121.5528 BFGS: 6741 13:56:37 -2029.952226 170691.1907 BFGS: 6742 13:56:38 -2030.366666 44627.5780 BFGS: 6743 13:56:38 -2030.427123 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-2030.195424 128725.7836 BFGS: 6879 13:57:06 -2030.411216 169454.0381 BFGS: 6880 13:57:06 -2030.315306 140040.4058 BFGS: 6881 13:57:06 -2030.175115 97916.7655 BFGS: 6882 13:57:06 -2030.439592 90340.0342 BFGS: 6883 13:57:07 -2030.274888 87414.1742 BFGS: 6884 13:57:07 -2030.059552 85109.6336 BFGS: 6885 13:57:07 -2030.367646 100326.4091 BFGS: 6886 13:57:07 -2030.070556 70925.0522 BFGS: 6887 13:57:07 -2030.185399 155728.3793 BFGS: 6888 13:57:07 -2030.194511 153233.9576 BFGS: 6889 13:57:07 -2030.338763 183846.3753 BFGS: 6890 13:57:07 -2030.218993 105919.0697 BFGS: 6891 13:57:07 -2030.157993 44335.7196 BFGS: 6892 13:57:07 -2030.356392 64343.0097 BFGS: 6893 13:57:07 -2030.299983 45857.6230 BFGS: 6894 13:57:07 -2030.343176 57407.9870 BFGS: 6895 13:57:07 -2030.360032 46478.3642 BFGS: 6896 13:57:07 -2030.316458 70651.7838 BFGS: 6897 13:57:07 -2030.383772 63977.2447 BFGS: 6898 13:57:08 -2030.056888 67241.4149 BFGS: 6899 13:57:08 -2030.430146 54394.6626 BFGS: 6900 13:57:08 -2030.300464 151511.5180 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13:57:09 -2030.003356 139466.2491 BFGS: 6924 13:57:09 -2030.412292 122390.7588 BFGS: 6925 13:57:09 -2029.711854 175666.1143 BFGS: 6926 13:57:09 -2030.338090 159842.5229 BFGS: 6927 13:57:10 -2030.436556 168627.3633 BFGS: 6928 13:57:10 -2030.311806 77124.3543 BFGS: 6929 13:57:10 -2030.452855 90908.3883 BFGS: 6930 13:57:10 -2030.258220 42849.5925 BFGS: 6931 13:57:10 -2030.260860 79549.4757 BFGS: 6932 13:57:10 -2030.092338 152089.4459 BFGS: 6933 13:57:10 -2030.410332 177524.3746 BFGS: 6934 13:57:10 -2030.116328 96110.5512 BFGS: 6935 13:57:10 -2030.455214 182227.5584 BFGS: 6936 13:57:10 -2030.319973 119141.1337 BFGS: 6937 13:57:10 -2030.227401 61229.1365 BFGS: 6938 13:57:10 -2030.381760 79586.8493 BFGS: 6939 13:57:10 -2030.444619 132436.3663 BFGS: 6940 13:57:10 -2030.310279 112025.6533 BFGS: 6941 13:57:10 -2030.428257 98436.2060 BFGS: 6942 13:57:10 -2030.382806 55455.9222 BFGS: 6943 13:57:10 -2030.410263 63639.9639 BFGS: 6944 13:57:11 -2030.392929 47322.0675 BFGS: 6945 13:57:11 -2030.277987 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13:57:12 -2030.121584 65913.1581 BFGS: 6969 13:57:12 -2030.446109 54472.7673 BFGS: 6970 13:57:12 -2030.155054 104625.8737 BFGS: 6971 13:57:12 -2030.445774 89567.2817 BFGS: 6972 13:57:12 -2030.195703 77119.6956 BFGS: 6973 13:57:12 -2030.141025 122507.5017 BFGS: 6974 13:57:12 -2030.388301 142196.6604 BFGS: 6975 13:57:12 -2029.782094 72556.6393 BFGS: 6976 13:57:13 -2030.359635 115157.1960 BFGS: 6977 13:57:13 -2030.060114 97532.8635 BFGS: 6978 13:57:13 -2030.431249 148022.8226 BFGS: 6979 13:57:13 -2030.458090 108719.3317 BFGS: 6980 13:57:13 -2030.449661 62002.0505 BFGS: 6981 13:57:13 -2030.320253 73464.6078 BFGS: 6982 13:57:13 -2030.174552 381452.6685 BFGS: 6983 13:57:13 -2030.382936 389656.5251 BFGS: 6984 13:57:13 -2030.216078 220123.6621 BFGS: 6985 13:57:13 -2030.328557 62539.2974 BFGS: 6986 13:57:13 -2030.440194 112170.4797 BFGS: 6987 13:57:13 -2030.367459 62223.1130 BFGS: 6988 13:57:13 -2030.428458 118367.8956 BFGS: 6989 13:57:13 -2030.076823 71497.7666 BFGS: 6990 13:57:13 -2030.393003 54094.9344 BFGS: 6991 13:57:13 -2030.366192 80424.7828 BFGS: 6992 13:57:13 -2030.431159 70529.8971 BFGS: 6993 13:57:14 -2030.138263 62837.7209 BFGS: 6994 13:57:14 -2030.400767 63746.0663 BFGS: 6995 13:57:14 -2030.374512 109744.6032 BFGS: 6996 13:57:14 -2030.304676 80350.8724 BFGS: 6997 13:57:14 -2030.317158 62422.4562 BFGS: 6998 13:57:14 -2030.451898 90636.4772 BFGS: 6999 13:57:14 -2030.323802 62166.3051 BFGS: 7000 13:57:14 -2030.016515 147322.0493 BFGS: 7001 13:57:14 -2030.344049 264207.2473 BFGS: 7002 13:57:14 -2029.797479 274283.9449 BFGS: 7003 13:57:14 -2030.359714 411361.3282 BFGS: 7004 13:57:14 -2030.423761 480902.4630 BFGS: 7005 13:57:14 -2030.311859 245668.8090 BFGS: 7006 13:57:14 -2030.447531 267416.6609 BFGS: 7007 13:57:14 -2030.356461 208580.7340 BFGS: 7008 13:57:15 -2030.229359 82426.4713 BFGS: 7009 13:57:15 -2030.431241 83518.0815 BFGS: 7010 13:57:15 -2030.296237 59115.8983 BFGS: 7011 13:57:15 -2030.426498 54553.9135 BFGS: 7012 13:57:15 -2030.236533 44749.9996 BFGS: 7013 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14:05:20 -2030.448103 70676.4305 BFGS: 8758 14:05:20 -2029.799937 72864.0991 BFGS: 8759 14:05:20 -2030.426170 105999.9384 BFGS: 8760 14:05:20 -2029.848608 88831.2688 BFGS: 8761 14:05:21 -2030.385966 117829.3509 BFGS: 8762 14:05:21 -2029.676692 208548.6886 BFGS: 8763 14:05:21 -2030.327108 117334.0556 BFGS: 8764 14:05:21 -2029.637517 245135.7391 BFGS: 8765 14:05:21 -2030.475096 84924.3277 BFGS: 8766 14:05:21 -2029.817352 157476.9546 BFGS: 8767 14:05:21 -2030.371128 105001.5924 BFGS: 8768 14:05:21 -2030.411232 191868.4680 BFGS: 8769 14:05:21 -2029.634738 187541.4738 BFGS: 8770 14:05:21 -2030.414074 104459.0215 BFGS: 8771 14:05:22 -2030.066726 192952.6264 BFGS: 8772 14:05:22 -2030.264489 134629.0222 BFGS: 8773 14:05:22 -2029.987076 276687.2338 BFGS: 8774 14:05:22 -2030.331762 87804.5711 BFGS: 8775 14:05:22 -2030.048791 95087.2263 BFGS: 8776 14:05:22 -2030.248052 61103.1676 BFGS: 8777 14:05:22 -2030.068528 80695.5983 BFGS: 8778 14:05:22 -2030.322619 48029.8963 BFGS: 8779 14:05:22 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14:07:26 -2030.235981 227185.0192 BFGS: 9225 14:07:27 -2030.422108 189862.1655 BFGS: 9226 14:07:27 -2029.896218 122174.1805 BFGS: 9227 14:07:27 -2029.913787 133856.9543 BFGS: 9228 14:07:27 -2030.057772 141583.2048 BFGS: 9229 14:07:28 -2030.150859 98598.4683 BFGS: 9230 14:07:28 -2030.494225 113252.0734 BFGS: 9231 14:07:28 -2029.960068 121180.7702 BFGS: 9232 14:07:28 -2030.435629 193907.7558 BFGS: 9233 14:07:28 -2030.200084 233692.0667 BFGS: 9234 14:07:28 -2030.458049 138565.8515 BFGS: 9235 14:07:29 -2030.060814 84040.0411 BFGS: 9236 14:07:29 -2029.815962 177554.9494 BFGS: 9237 14:07:29 -2030.485314 168374.8121 BFGS: 9238 14:07:30 -2029.114839 142779.0189 BFGS: 9239 14:07:30 -2030.540899 234153.7742 BFGS: 9240 14:07:30 -2029.873231 152165.0658 BFGS: 9241 14:07:31 -2030.261732 123446.8861 BFGS: 9242 14:07:31 -2029.518840 126915.2731 BFGS: 9243 14:07:31 -2030.517121 63995.8985 BFGS: 9244 14:07:31 -2030.424340 341621.9235 BFGS: 9245 14:07:32 -2029.262001 349651.9375 BFGS: 9246 14:07:32 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14:09:12 -2030.564549 76851.8466 BFGS: 9670 14:09:12 -2030.225917 113630.0373 BFGS: 9671 14:09:12 -2029.995955 217908.5723 BFGS: 9672 14:09:12 -2030.473381 116812.3778 BFGS: 9673 14:09:13 -2029.407821 267512.9840 BFGS: 9674 14:09:13 -2030.346372 181481.0562 BFGS: 9675 14:09:13 -2029.888381 235039.0274 BFGS: 9676 14:09:13 -2030.231808 129307.8016 BFGS: 9677 14:09:13 -2030.449806 110086.4358 BFGS: 9678 14:09:14 -2029.673897 136774.7445 BFGS: 9679 14:09:14 -2030.511257 161542.7399 BFGS: 9680 14:09:14 -2029.739130 150301.6426 BFGS: 9681 14:09:14 -2030.268241 164889.9308 BFGS: 9682 14:09:15 -2030.136968 112274.7483 BFGS: 9683 14:09:15 -2030.512894 195029.7893 BFGS: 9684 14:09:15 -2029.800360 150781.7908 BFGS: 9685 14:09:15 -2030.423057 126240.3934 BFGS: 9686 14:09:15 -2029.733350 109997.2588 BFGS: 9687 14:09:16 -2030.279061 163349.0528 BFGS: 9688 14:09:16 -2030.216606 93914.4216 BFGS: 9689 14:09:16 -2030.011451 99620.0315 BFGS: 9690 14:09:17 -2030.266335 64025.7734 BFGS: 9691 14:09:17 -2030.018908 161330.4951 BFGS: 9692 14:09:17 -2030.226934 61602.1291 BFGS: 9693 14:09:17 -2030.421888 69836.2087 BFGS: 9694 14:09:18 -2029.962853 64938.3503 BFGS: 9695 14:09:18 -2030.483380 66562.9426 BFGS: 9696 14:09:18 -2029.690596 107200.1763 BFGS: 9697 14:09:19 -2030.363402 132388.6558 BFGS: 9698 14:09:19 -2029.698702 115700.5174 BFGS: 9699 14:09:19 -2030.396744 91398.0071 BFGS: 9700 14:09:19 -2029.913184 59294.5398 BFGS: 9701 14:09:20 -2030.287640 74635.3012 BFGS: 9702 14:09:20 -2030.094187 52347.4250 BFGS: 9703 14:09:20 -2030.151932 115057.4644 BFGS: 9704 14:09:21 -2030.004844 85623.8157 BFGS: 9705 14:09:21 -2030.147241 158726.6240 BFGS: 9706 14:09:21 -2030.314883 98244.5832 BFGS: 9707 14:09:22 -2030.404867 96247.0832 BFGS: 9708 14:09:22 -2029.527954 107294.9880 BFGS: 9709 14:09:22 -2030.541646 120736.2451 BFGS: 9710 14:09:23 -2029.891828 49665.3647 BFGS: 9711 14:09:23 -2030.540025 89380.6824 BFGS: 9712 14:09:23 -2030.115163 326193.2785 BFGS: 9713 14:09:23 -2030.031931 152288.2080 BFGS: 9714 14:09:24 -2030.448327 41650.2395 BFGS: 9715 14:09:24 -2029.874506 125451.0674 BFGS: 9716 14:09:24 -2030.360373 129318.5478 BFGS: 9717 14:09:24 -2029.400573 249544.5628 BFGS: 9718 14:09:25 -2030.449998 98990.8881 BFGS: 9719 14:09:25 -2030.020498 117796.0276 BFGS: 9720 14:09:25 -2029.729006 115231.9150 BFGS: 9721 14:09:25 -2030.441714 175646.3457 BFGS: 9722 14:09:26 -2029.221985 172554.3571 BFGS: 9723 14:09:26 -2030.517829 218861.3909 BFGS: 9724 14:09:26 -2030.282928 72145.3077 BFGS: 9725 14:09:27 -2030.471800 114094.0239 BFGS: 9726 14:09:27 -2030.031337 124999.7001 BFGS: 9727 14:09:27 -2030.292551 83754.4193 BFGS: 9728 14:09:28 -2029.815664 148743.8934 BFGS: 9729 14:09:28 -2030.559261 131262.1019 BFGS: 9730 14:09:28 -2030.423286 191381.7704 BFGS: 9731 14:09:29 -2030.042340 245775.3771 BFGS: 9732 14:09:29 -2030.184085 147873.7086 BFGS: 9733 14:09:29 -2030.236286 157205.1058 BFGS: 9734 14:09:30 -2030.184973 170523.5259 BFGS: 9735 14:09:30 -2030.455485 138507.1258 BFGS: 9736 14:09:30 -2029.074952 268787.0570 BFGS: 9737 14:09:30 -2030.482266 272530.5533 BFGS: 9738 14:09:31 -2030.221314 85063.9234 BFGS: 9739 14:09:31 -2030.301406 277313.0239 BFGS: 9740 14:09:31 -2030.471982 188309.8769 BFGS: 9741 14:09:31 -2029.315170 357345.8275 BFGS: 9742 14:09:32 -2030.536388 196654.0049 BFGS: 9743 14:09:32 -2030.336219 126844.2566 BFGS: 9744 14:09:32 -2030.026530 255975.9399 BFGS: 9745 14:09:32 -2030.416659 88160.0956 BFGS: 9746 14:09:33 -2029.434192 190954.9551 BFGS: 9747 14:09:33 -2030.518433 186109.0099 BFGS: 9748 14:09:33 -2029.611719 176464.6959 BFGS: 9749 14:09:33 -2030.542596 284847.1152 BFGS: 9750 14:09:34 -2029.214588 228952.7642 BFGS: 9751 14:09:34 -2030.406332 137788.3478 BFGS: 9752 14:09:34 -2030.111660 124699.0201 BFGS: 9753 14:09:34 -2029.896218 147171.9588 BFGS: 9754 14:09:34 -2030.360723 64942.1512 BFGS: 9755 14:09:35 -2030.064243 127390.3923 BFGS: 9756 14:09:35 -2030.395442 78008.0428 BFGS: 9757 14:09:35 -2030.043400 127149.9684 BFGS: 9758 14:09:35 -2030.343759 99619.7463 BFGS: 9759 14:09:36 -2030.139019 191168.1167 BFGS: 9760 14:09:36 -2030.420958 94475.2763 BFGS: 9761 14:09:36 -2030.239376 140700.4187 BFGS: 9762 14:09:36 -2030.344201 160129.8616 BFGS: 9763 14:09:37 -2030.374989 172388.1565 BFGS: 9764 14:09:37 -2029.845670 140545.3190 BFGS: 9765 14:09:37 -2030.026483 95159.8153 BFGS: 9766 14:09:38 -2029.894063 44565.1251 BFGS: 9767 14:09:38 -2030.142192 81639.8420 BFGS: 9768 14:09:38 -2030.200918 33291.8021 BFGS: 9769 14:09:38 -2030.284773 75284.5464 BFGS: 9770 14:09:39 -2030.009234 39789.5807 BFGS: 9771 14:09:39 -2030.298149 115640.1122 BFGS: 9772 14:09:39 -2029.794808 115809.8682 BFGS: 9773 14:09:39 -2030.393301 81688.3544 BFGS: 9774 14:09:39 -2029.628514 135631.6934 BFGS: 9775 14:09:39 -2030.221883 119140.8409 BFGS: 9776 14:09:39 -2030.342155 86567.0362 BFGS: 9777 14:09:39 -2030.166868 88280.6097 BFGS: 9778 14:09:39 -2030.257408 67516.7549 BFGS: 9779 14:09:40 -2030.389499 79728.5070 BFGS: 9780 14:09:40 -2030.233463 58296.9237 BFGS: 9781 14:09:40 -2030.340790 105869.9608 BFGS: 9782 14:09:40 -2030.516151 53330.8128 BFGS: 9783 14:09:40 -2030.150281 118523.9131 BFGS: 9784 14:09:40 -2030.468870 101998.2015 BFGS: 9785 14:09:41 -2029.770547 117185.6787 BFGS: 9786 14:09:41 -2030.463970 124129.5152 BFGS: 9787 14:09:41 -2029.946793 91072.7758 BFGS: 9788 14:09:41 -2030.183315 99346.2221 BFGS: 9789 14:09:41 -2030.340543 131351.0492 BFGS: 9790 14:09:42 -2030.198875 123018.9748 BFGS: 9791 14:09:42 -2030.221883 88667.7080 BFGS: 9792 14:09:42 -2029.701082 99673.7959 BFGS: 9793 14:09:42 -2030.532195 63352.3513 BFGS: 9794 14:09:42 -2029.233912 218765.6613 BFGS: 9795 14:09:42 -2030.534902 305688.3401 BFGS: 9796 14:09:42 -2030.437842 96757.3861 BFGS: 9797 14:09:42 -2029.426949 621787.1541 BFGS: 9798 14:09:42 -2030.458032 715755.4091 BFGS: 9799 14:09:42 -2029.220321 346473.4401 BFGS: 9800 14:09:42 -2030.523145 216922.8071 BFGS: 9801 14:09:42 -2030.005224 154367.7408 BFGS: 9802 14:09:42 -2030.447986 213239.8768 BFGS: 9803 14:09:42 -2030.215535 95471.0906 BFGS: 9804 14:09:42 -2030.367058 189455.8446 BFGS: 9805 14:09:42 -2029.950720 131826.2281 BFGS: 9806 14:09:42 -2030.142968 222146.5810 BFGS: 9807 14:09:43 -2030.356409 89530.3968 BFGS: 9808 14:09:43 -2029.583191 186452.5040 BFGS: 9809 14:09:43 -2030.351567 131456.2679 BFGS: 9810 14:09:43 -2029.589835 194991.4981 BFGS: 9811 14:09:43 -2030.482764 164833.9784 BFGS: 9812 14:09:43 -2029.274412 501251.2003 BFGS: 9813 14:09:43 -2030.563991 306808.7656 BFGS: 9814 14:09:43 -2029.917144 192162.4079 BFGS: 9815 14:09:43 -2030.414822 234133.7677 BFGS: 9816 14:09:43 -2030.323367 110521.4424 BFGS: 9817 14:09:43 -2030.209936 198718.2411 BFGS: 9818 14:09:43 -2030.021322 230575.7242 BFGS: 9819 14:09:43 -2030.501496 199695.6964 BFGS: 9820 14:09:43 -2030.174805 156286.9648 BFGS: 9821 14:09:43 -2030.375445 208268.9941 BFGS: 9822 14:09:43 -2030.311557 240291.1235 BFGS: 9823 14:09:44 -2030.114613 232173.1582 BFGS: 9824 14:09:44 -2030.356028 267252.9340 BFGS: 9825 14:09:44 -2030.224708 207749.2446 BFGS: 9826 14:09:44 -2030.181664 181628.4010 BFGS: 9827 14:09:44 -2030.308602 183779.6863 BFGS: 9828 14:09:44 -2029.681113 103100.6017 BFGS: 9829 14:09:44 -2030.535954 131560.2889 BFGS: 9830 14:09:44 -2030.574871 80713.5368 BFGS: 9831 14:09:44 -2029.921218 134203.7433 BFGS: 9832 14:09:44 -2030.279788 132274.5761 BFGS: 9833 14:09:45 -2030.261181 111047.4614 BFGS: 9834 14:09:45 -2030.045045 128967.9267 BFGS: 9835 14:09:45 -2030.066979 196746.1718 BFGS: 9836 14:09:45 -2030.034447 100434.3043 BFGS: 9837 14:09:45 -2030.437617 83628.5241 BFGS: 9838 14:09:45 -2029.331883 119091.9683 BFGS: 9839 14:09:45 -2030.481276 113987.7019 BFGS: 9840 14:09:45 -2029.305144 190072.9270 BFGS: 9841 14:09:45 -2030.557375 131601.5417 BFGS: 9842 14:09:45 -2030.078463 81013.7015 BFGS: 9843 14:09:46 -2030.447294 164408.1943 BFGS: 9844 14:09:46 -2030.224208 92275.2104 BFGS: 9845 14:09:46 -2030.460151 132493.3921 BFGS: 9846 14:09:46 -2030.185890 79754.1829 BFGS: 9847 14:09:46 -2030.546401 80719.6363 BFGS: 9848 14:09:46 -2029.869047 94371.5786 BFGS: 9849 14:09:46 -2030.500422 112875.5772 BFGS: 9850 14:09:46 -2030.248768 77627.0443 BFGS: 9851 14:09:46 -2030.306549 137359.7607 BFGS: 9852 14:09:46 -2029.667901 110410.6664 BFGS: 9853 14:09:46 -2030.338326 95672.5276 BFGS: 9854 14:09:46 -2030.251346 78411.8179 BFGS: 9855 14:09:46 -2030.059289 163324.6871 BFGS: 9856 14:09:46 -2030.575388 136586.9699 BFGS: 9857 14:09:46 -2030.362278 74430.3695 BFGS: 9858 14:09:46 -2029.976378 237647.0161 BFGS: 9859 14:09:46 -2030.026376 245528.8894 BFGS: 9860 14:09:47 -2030.489826 189378.0117 BFGS: 9861 14:09:47 -2029.253902 214580.2688 BFGS: 9862 14:09:47 -2030.569026 196622.2696 BFGS: 9863 14:09:47 -2030.565347 53148.0819 BFGS: 9864 14:09:47 -2029.887234 112163.3084 BFGS: 9865 14:09:47 -2030.201832 110646.8072 BFGS: 9866 14:09:47 -2030.355518 110591.9397 BFGS: 9867 14:09:47 -2030.121450 83846.8542 BFGS: 9868 14:09:47 -2030.483640 44199.5512 BFGS: 9869 14:09:47 -2030.293055 109154.1611 BFGS: 9870 14:09:47 -2030.385048 140765.4017 BFGS: 9871 14:09:47 -2030.532770 99962.4946 BFGS: 9872 14:09:47 -2030.194689 173053.5684 BFGS: 9873 14:09:47 -2030.527036 150882.6892 BFGS: 9874 14:09:47 -2029.012252 304072.1086 BFGS: 9875 14:09:47 -2030.553011 289423.5804 BFGS: 9876 14:09:47 -2030.560355 96684.7806 BFGS: 9877 14:09:48 -2028.918897 293613.8575 BFGS: 9878 14:09:48 -2030.511491 205190.5119 BFGS: 9879 14:09:48 -2029.132162 406163.1601 BFGS: 9880 14:09:48 -2030.533958 264647.8893 BFGS: 9881 14:09:48 -2029.287473 235622.6884 BFGS: 9882 14:09:48 -2030.424255 184456.6087 BFGS: 9883 14:09:48 -2030.281656 199725.7543 BFGS: 9884 14:09:48 -2030.173423 301303.2750 BFGS: 9885 14:09:48 -2030.515756 201047.7881 BFGS: 9886 14:09:49 -2029.745733 299356.4216 BFGS: 9887 14:09:49 -2030.536407 363645.2613 BFGS: 9888 14:09:49 -2030.271255 167906.5349 BFGS: 9889 14:09:50 -2030.436897 258108.8803 BFGS: 9890 14:09:50 -2029.853813 245620.0720 BFGS: 9891 14:09:50 -2030.455835 210737.3309 BFGS: 9892 14:09:50 -2029.740935 225803.7014 BFGS: 9893 14:09:51 -2030.408220 150447.9163 BFGS: 9894 14:09:51 -2030.321161 211064.6067 BFGS: 9895 14:09:51 -2029.673485 328940.4839 BFGS: 9896 14:09:52 -2030.509511 329292.4615 BFGS: 9897 14:09:52 -2029.792551 99650.2705 BFGS: 9898 14:09:52 -2030.263636 163282.6693 BFGS: 9899 14:09:52 -2030.190522 88969.7252 BFGS: 9900 14:09:52 -2030.054206 84894.0361 BFGS: 9901 14:09:53 -2029.773014 103423.7014 BFGS: 9902 14:09:53 -2030.117234 107657.7731 BFGS: 9903 14:09:53 -2029.699545 121034.0831 BFGS: 9904 14:09:53 -2030.376701 125553.4923 BFGS: 9905 14:09:54 -2030.382047 79118.6020 BFGS: 9906 14:09:54 -2030.168878 105341.8368 BFGS: 9907 14:09:54 -2029.908489 115086.8676 BFGS: 9908 14:09:54 -2030.059422 132241.0215 BFGS: 9909 14:09:55 -2030.045182 85390.3405 BFGS: 9910 14:09:55 -2029.934720 101698.4412 BFGS: 9911 14:09:55 -2030.124641 110837.5428 BFGS: 9912 14:09:55 -2029.827104 86266.8264 BFGS: 9913 14:09:56 -2030.357785 64856.5979 BFGS: 9914 14:09:56 -2029.298011 142789.7177 BFGS: 9915 14:09:56 -2030.509874 101908.1616 BFGS: 9916 14:09:56 -2030.184841 35246.5843 BFGS: 9917 14:09:57 -2030.456086 147459.0716 BFGS: 9918 14:09:57 -2029.314118 173632.5268 BFGS: 9919 14:09:57 -2030.481262 137808.9409 BFGS: 9920 14:09:57 -2030.156142 246131.9928 BFGS: 9921 14:09:57 -2030.319377 273847.7932 BFGS: 9922 14:09:57 -2030.135587 138903.2242 BFGS: 9923 14:09:57 -2030.437320 86982.8775 BFGS: 9924 14:09:58 -2029.961099 180425.1310 BFGS: 9925 14:09:58 -2029.979877 224066.4691 BFGS: 9926 14:09:58 -2029.897722 285025.9791 BFGS: 9927 14:09:58 -2030.516895 201725.8326 BFGS: 9928 14:09:59 -2030.078094 183045.1976 BFGS: 9929 14:09:59 -2030.575698 162106.4005 BFGS: 9930 14:09:59 -2030.417259 133329.0303 BFGS: 9931 14:09:59 -2029.884218 165106.5370 BFGS: 9932 14:10:00 -2030.581572 139181.9649 BFGS: 9933 14:10:00 -2030.374933 183906.1793 BFGS: 9934 14:10:00 -2029.761304 256681.9150 BFGS: 9935 14:10:00 -2030.514999 125166.5045 BFGS: 9936 14:10:01 -2029.158043 185383.0106 BFGS: 9937 14:10:01 -2030.448597 250989.3243 BFGS: 9938 14:10:01 -2030.040282 101463.1472 BFGS: 9939 14:10:01 -2030.462592 208806.7856 BFGS: 9940 14:10:02 -2028.947958 349016.5627 BFGS: 9941 14:10:02 -2030.369513 314672.5771 BFGS: 9942 14:10:02 -2029.597115 546766.9438 BFGS: 9943 14:10:02 -2030.571942 301550.6390 BFGS: 9944 14:10:03 -2030.422823 250429.6775 BFGS: 9945 14:10:03 -2029.909018 337222.5096 BFGS: 9946 14:10:03 -2030.444024 293048.2627 BFGS: 9947 14:10:03 -2030.068778 328051.1222 BFGS: 9948 14:10:04 -2030.540367 331394.8905 BFGS: 9949 14:10:04 -2030.279937 245558.7558 BFGS: 9950 14:10:04 -2030.336248 395724.2851 BFGS: 9951 14:10:04 -2030.411395 270564.3838 BFGS: 9952 14:10:05 -2030.434972 222407.0662 BFGS: 9953 14:10:05 -2030.401096 190390.1350 BFGS: 9954 14:10:05 -2029.351665 248379.2233 BFGS: 9955 14:10:05 -2030.509921 281135.8318 BFGS: 9956 14:10:06 -2030.142983 79234.3814 BFGS: 9957 14:10:06 -2030.481622 86862.1842 BFGS: 9958 14:10:06 -2029.432181 132826.8721 BFGS: 9959 14:10:06 -2030.340175 165090.2933 BFGS: 9960 14:10:07 -2030.106836 89210.1970 BFGS: 9961 14:10:07 -2030.198267 118940.0866 BFGS: 9962 14:10:07 -2030.439334 72083.8927 BFGS: 9963 14:10:07 -2030.122705 61501.3804 BFGS: 9964 14:10:08 -2030.117566 88996.3723 BFGS: 9965 14:10:08 -2029.773050 55109.7849 BFGS: 9966 14:10:08 -2030.302401 79432.8436 BFGS: 9967 14:10:08 -2029.560270 36433.1735 BFGS: 9968 14:10:09 -2030.543900 58654.5413 BFGS: 9969 14:10:09 -2030.318382 92546.1879 BFGS: 9970 14:10:09 -2030.292541 126974.9333 BFGS: 9971 14:10:09 -2030.085165 117584.5345 BFGS: 9972 14:10:09 -2030.550423 130978.5081 BFGS: 9973 14:10:09 -2029.984614 151210.4229 BFGS: 9974 14:10:10 -2030.501833 67115.0134 BFGS: 9975 14:10:10 -2029.469647 111883.7166 BFGS: 9976 14:10:10 -2030.435706 118319.2396 BFGS: 9977 14:10:10 -2030.193393 57827.0082 BFGS: 9978 14:10:11 -2030.176417 89463.8735 BFGS: 9979 14:10:11 -2030.196304 78389.5369 BFGS: 9980 14:10:11 -2030.395291 74649.0878 BFGS: 9981 14:10:11 -2029.290321 209956.4991 BFGS: 9982 14:10:11 -2030.562908 123317.4239 BFGS: 9983 14:10:11 -2030.400511 262296.7176 BFGS: 9984 14:10:11 -2030.274592 355758.1262 BFGS: 9985 14:10:11 -2029.729643 550556.8565 BFGS: 9986 14:10:11 -2030.214888 405980.6610 BFGS: 9987 14:10:11 -2030.443722 375791.5848 BFGS: 9988 14:10:12 -2029.579882 250087.9175 BFGS: 9989 14:10:12 -2030.501990 61291.1914 BFGS: 9990 14:10:12 -2030.314651 156012.2292 BFGS: 9991 14:10:12 -2030.273540 291887.3256 BFGS: 9992 14:10:12 -2029.824293 249620.8115 BFGS: 9993 14:10:12 -2030.497984 179137.6272 BFGS: 9994 14:10:12 -2029.608791 686072.8905 BFGS: 9995 14:10:12 -2030.540982 566029.4032 BFGS: 9996 14:10:12 -2030.286052 197183.4447 BFGS: 9997 14:10:12 -2030.547194 240201.3235 BFGS: 9998 14:10:12 -2028.671813 541093.3935 BFGS: 9999 14:10:12 -2030.478877 516359.2781 BFGS: 10000 14:10:12 -2029.970420 353578.1422 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 443523.8610439693 eV/Angstrom Maximum stress component: 0.21859101752916266 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.07052292e-01 1.15024973e-01 8.80226283e-01] [9.29477078e-02 8.84975027e-01 1.19773717e-01] [4.07629080e-01 8.53346848e-01 9.98720861e-01] [5.92370920e-01 1.46653152e-01 1.27913866e-03] [6.96790183e-01 3.44411579e-01 3.10355334e-01] [3.03209817e-01 6.55588421e-01 6.89644666e-01] [5.90142233e-01 9.90056147e-01 2.53494419e-01] [4.09857767e-01 9.94385320e-03 7.46505581e-01] [6.11975492e-01 6.33506157e-01 5.80521529e-01] [3.88024508e-01 3.66493843e-01 4.19478471e-01] [3.08212250e-01 2.00495888e-01 6.96851744e-01] [6.91787750e-01 7.99504112e-01 3.03148256e-01] [1.64141960e-01 9.35702227e-01 6.69589847e-01] [8.35858040e-01 6.42977731e-02 3.30410153e-01] [5.48456212e-01 6.57556407e-01 4.05118472e-01] [4.51543788e-01 3.42443593e-01 5.94881528e-01] [8.39841715e-01 7.65008957e-01 4.41136797e-01] [1.60158285e-01 2.34991043e-01 5.58863203e-01] [2.01457963e-01 8.82437938e-01 8.28473275e-01] [7.98542037e-01 1.17562062e-01 1.71526725e-01] [4.30733739e-01 5.77174876e-03 8.82179447e-01] [5.69266261e-01 9.94228251e-01 1.17820553e-01] [1.45794025e-01 2.41096528e-01 3.92655177e-01] [8.54205975e-01 7.58903472e-01 6.07344823e-01] [2.74914518e-01 3.46791383e-02 1.29524913e-01] [7.25085482e-01 9.65320862e-01 8.70475087e-01] [4.02746500e-02 8.89048208e-01 2.87338184e-01] [9.59725350e-01 1.10951792e-01 7.12661816e-01] [3.12781182e-01 5.11461306e-01 1.23052012e-01] [6.87218818e-01 4.88538694e-01 8.76947988e-01] [4.75281154e-02 3.76520539e-01 2.50313260e-01] [9.52471885e-01 6.23479461e-01 7.49686740e-01] [6.48138358e-01 9.66683500e-01 4.64595487e-01] [3.51861642e-01 3.33165001e-02 5.35404513e-01] [1.39861692e-01 7.33673251e-01 3.89893939e-01] [8.60138308e-01 2.66326749e-01 6.10106061e-01] [2.81234149e-01 2.55300194e-02 3.09859298e-01] [7.18765851e-01 9.74469981e-01 6.90140702e-01] [3.41945693e-02 8.73894124e-02 2.63575405e-02] [9.65805431e-01 9.12610588e-01 9.73642459e-01] [3.81132756e-01 3.50406172e-01 3.47011836e-03] [6.18867244e-01 6.49593828e-01 9.96529882e-01] [1.95068926e-01 6.81499436e-01 8.50787939e-01] [8.04931074e-01 3.18500564e-01 1.49212061e-01] [9.10916781e-01 3.20766394e-01 8.58393136e-01] [8.90832189e-02 6.79233606e-01 1.41606864e-01] [3.03656666e-01 1.70457043e-01 9.89204332e-01] [6.96343334e-01 8.29542957e-01 1.07956677e-02] [8.91829834e-01 7.49620313e-01 8.75298344e-01] [1.08170166e-01 2.50379687e-01 1.24701656e-01] [6.91625856e-01 3.35110290e-01 2.06571449e-03] [3.08374144e-01 6.64889710e-01 9.97934286e-01] [6.00006006e-01 1.36199939e-01 5.76987460e-01] [3.99993994e-01 8.63800061e-01 4.23012540e-01] [6.51103232e-01 4.55968867e-01 4.60301277e-01] [3.48896768e-01 5.44031133e-01 5.39698723e-01] [5.63823505e-01 1.75238391e-01 3.96471345e-01] [4.36176495e-01 8.24761609e-01 6.03528655e-01] [8.34879986e-01 2.54652995e-01 4.49056647e-01] [1.65120014e-01 7.45347005e-01 5.50943353e-01] [7.12291824e-01 4.84445390e-01 6.92251382e-01] [2.87708176e-01 5.15554610e-01 3.07748618e-01] [2.20601990e-01 3.51341531e-01 8.17858476e-01] [7.79398010e-01 6.48658469e-01 1.82141524e-01] [6.15822259e-01 5.00029468e-01 1.27545117e-01] [3.84177741e-01 4.99970532e-01 8.72454883e-01] [1.29861774e-01 4.86596702e-01 3.11000213e-02] [8.70138226e-01 5.13403298e-01 9.68899979e-01] [8.34370760e-01 5.37711571e-01 3.28520249e-01] [1.65629240e-01 4.62288429e-01 6.71479751e-01] [4.34307622e-01 2.55314020e-01 2.01845477e-01] [5.65692378e-01 7.44685980e-01 7.98154523e-01] [4.32781577e-01 2.54988752e-01 2.02031325e-01] [5.67218423e-01 7.45011248e-01 7.97968675e-01] [3.68814320e-05 5.00097363e-01 9.01856245e-05] [9.99963119e-01 4.99902637e-01 9.99909814e-01] [4.09800821e-01 7.57340224e-01 1.97940986e-01] [5.90199179e-01 2.42659776e-01 8.02059014e-01] [5.89958771e-01 2.42664769e-01 8.01971992e-01] [4.10041229e-01 7.57335231e-01 1.98028008e-01] [4.09800512e-01 7.57340340e-01 1.97941049e-01] [5.90199488e-01 2.42659660e-01 8.02058951e-01] [9.99999893e-01 7.40151583e-07 5.00000038e-01] [1.07171821e-07 9.99999260e-01 4.99999962e-01] [9.74647072e-08 9.99999264e-01 4.99999960e-01] [9.99999903e-01 7.35888898e-07 5.00000040e-01] [5.90572821e-01 2.43028762e-01 8.01311017e-01] [4.09427179e-01 7.56971238e-01 1.98688983e-01] [4.09813516e-01 7.57350813e-01 1.97919477e-01] [5.90186484e-01 2.42649187e-01 8.02080523e-01] [4.32740513e-01 2.54941168e-01 2.02107898e-01] [5.67259487e-01 7.45058832e-01 7.97892102e-01] [9.99964603e-01 4.99899919e-01 9.99911453e-01] [3.53970005e-05 5.00100081e-01 8.85466665e-05] [1.49457535e-04 4.99921131e-01 4.99924721e-01] [9.99850542e-01 5.00078869e-01 5.00075279e-01] [9.99851520e-01 5.00099325e-01 5.00076074e-01] [1.48479776e-04 4.99900675e-01 4.99923926e-01] [1.48404350e-04 4.99901358e-01 4.99923947e-01] [9.99851596e-01 5.00098642e-01 5.00076053e-01] [2.42959766e-03 6.68496873e-04 4.99423953e-01] [9.97570402e-01 9.99331503e-01 5.00576047e-01] [4.32596957e-01 2.54954105e-01 2.02057581e-01] [5.67403043e-01 7.45045895e-01 7.97942419e-01] [5.65686057e-01 7.44678124e-01 7.98165683e-01] [4.34313943e-01 2.55321876e-01 2.01834317e-01] [5.67258023e-01 7.45056314e-01 7.97893992e-01] [4.32741977e-01 2.54943686e-01 2.02106008e-01] [7.54025327e-03 9.90872494e-01 1.91870061e-02] [9.92459747e-01 9.12750564e-03 9.80812994e-01]] cellpar = Cell([[6.459078815301102, 0.776190603638781, 0.4420295685624368], [-0.1307022380121409, 8.930971158185264, 0.16611291692413785], [1.7573760685399913, -0.0463583265780232, 11.428389205311563]]) forces = [[ 2.46511833e-01 2.14119359e+00 -9.75727621e-01] [-2.46511833e-01 -2.14119359e+00 9.75727621e-01] [-2.85911624e+00 -2.32793424e+00 3.51960714e+00] [ 2.85911624e+00 2.32793424e+00 -3.51960714e+00] [-3.15174384e+00 -3.30817111e+00 5.80875406e-01] [ 3.15174384e+00 3.30817111e+00 -5.80875406e-01] [-1.04452755e+00 1.27668913e+00 3.82932017e+00] [ 1.04452755e+00 -1.27668913e+00 -3.82932017e+00] [ 1.10884058e+00 -1.35207722e+00 1.96309245e+00] [-1.10884058e+00 1.35207722e+00 -1.96309245e+00] [ 3.95099428e+00 -2.80135060e+00 -1.89651407e+00] [-3.95099428e+00 2.80135060e+00 1.89651407e+00] [ 3.14722895e+00 5.39557799e-01 -1.01445740e+00] [-3.14722895e+00 -5.39557799e-01 1.01445740e+00] [-1.43199053e+00 2.90012441e-01 -3.82749330e+00] [ 1.43199053e+00 -2.90012441e-01 3.82749330e+00] [-2.70097631e-01 3.01901207e-01 -6.26084812e-01] [ 2.70097631e-01 -3.01901207e-01 6.26084812e-01] [ 1.56481897e+00 -2.06882431e+00 -3.00144681e+00] [-1.56481897e+00 2.06882431e+00 3.00144681e+00] [-3.52199522e-01 3.78172084e+00 1.88891589e+00] [ 3.52199522e-01 -3.78172084e+00 -1.88891589e+00] [ 1.31812589e+00 1.76382940e+00 -3.48114569e+00] [-1.31812589e+00 -1.76382940e+00 3.48114569e+00] [-6.57708280e-01 -9.04673351e-01 -6.74891218e-01] [ 6.57708280e-01 9.04673351e-01 6.74891218e-01] [-1.38067613e+00 8.92250699e-01 3.67123087e+00] [ 1.38067613e+00 -8.92250699e-01 -3.67123087e+00] [-4.98538272e+00 -3.55614289e+00 1.35497464e+01] [ 4.98538272e+00 3.55614289e+00 -1.35497464e+01] [ 1.15815553e+00 -1.18597539e+00 -2.11211145e-01] [-1.15815553e+00 1.18597539e+00 2.11211145e-01] [ 4.99393300e+00 -1.17124568e+00 -2.03043572e+00] [-4.99393300e+00 1.17124568e+00 2.03043572e+00] [ 6.17109225e-01 2.15610645e+00 1.19173393e+00] [-6.17109225e-01 -2.15610645e+00 -1.19173393e+00] [-5.10850335e+00 -3.27446043e-01 -1.02561902e-01] [ 5.10850335e+00 3.27446043e-01 1.02561902e-01] [-3.17783085e+00 -1.83508058e+00 1.57785075e+00] [ 3.17783085e+00 1.83508058e+00 -1.57785075e+00] [ 3.09873432e-01 6.61159966e-01 -5.15181786e-02] [-3.09873432e-01 -6.61159966e-01 5.15181786e-02] [ 4.06301670e-01 -1.35004697e+00 -3.72825943e+00] [-4.06301670e-01 1.35004697e+00 3.72825943e+00] [-3.23805636e-01 2.23808835e+00 3.05775137e+00] [ 3.23805636e-01 -2.23808835e+00 -3.05775137e+00] [ 2.58531966e-01 3.11395685e+00 -2.34453045e+00] [-2.58531966e-01 -3.11395685e+00 2.34453045e+00] [-3.32768032e+00 1.99924320e+00 -2.15601919e+00] [ 3.32768032e+00 -1.99924320e+00 2.15601919e+00] [-1.41157545e+00 -3.46558263e-01 8.77579015e-01] [ 1.41157545e+00 3.46558263e-01 -8.77579015e-01] [-8.47345570e-01 2.30303247e+00 -2.17696572e+00] [ 8.47345570e-01 -2.30303247e+00 2.17696572e+00] [ 4.18218465e+00 6.30071781e+00 1.69747286e+00] [-4.18218465e+00 -6.30071781e+00 -1.69747286e+00] [ 2.03879281e+00 3.62424607e-01 -3.09148473e+00] [-2.03879281e+00 -3.62424607e-01 3.09148473e+00] [ 1.03863778e+00 2.65506211e+00 9.73003349e-01] [-1.03863778e+00 -2.65506211e+00 -9.73003349e-01] [-1.97993949e+00 2.30272214e+00 1.91655380e+00] [ 1.97993949e+00 -2.30272214e+00 -1.91655380e+00] [-1.01992246e+00 -3.52956689e+00 -1.86283587e+00] [ 1.01992246e+00 3.52956689e+00 1.86283587e+00] [ 1.35814045e+00 -4.13100298e-01 -7.35117179e-01] [-1.35814045e+00 4.13100298e-01 7.35117179e-01] [ 9.83574470e-02 -1.49173848e+00 -1.50862799e-01] [-9.83574470e-02 1.49173848e+00 1.50862799e-01] [-1.21300181e+00 4.12089624e+00 9.55596474e-01] [ 1.21300181e+00 -4.12089624e+00 -9.55596474e-01] [-3.24122159e+02 2.81768194e+03 1.77616433e+03] [ 3.24122159e+02 -2.81768194e+03 -1.77616433e+03] [-1.91284597e+02 2.75258507e+02 9.68723779e+01] [ 1.91284597e+02 -2.75258507e+02 -9.68723779e+01] [-7.22344255e+02 -1.24972001e+01 8.00188077e+02] [ 7.22344255e+02 1.24972001e+01 -8.00188077e+02] [-1.02910414e+04 -1.14345583e+04 -1.79030857e+04] [ 1.02910414e+04 1.14345583e+04 1.79030857e+04] [ 1.71958122e+02 3.69754257e+02 -8.33374491e+01] [-1.71958122e+02 -3.69754257e+02 8.33374491e+01] [ 1.08196754e+04 1.17520878e+04 1.74548629e+04] [-1.08196754e+04 -1.17520878e+04 -1.74548629e+04] [-7.82730264e+04 1.71852440e+05 4.40238571e+05] [ 7.82730264e+04 -1.71852440e+05 -4.40238571e+05] [-7.52353817e+04 1.71890124e+05 4.43523861e+05] [ 7.52353817e+04 -1.71890124e+05 -4.43523861e+05] [ 1.41549208e+01 -2.55465315e+00 -1.84706717e+01] [-1.41549208e+01 2.55465315e+00 1.84706717e+01] [-3.37511329e+02 4.91160053e+01 3.46842034e+02] [ 3.37511329e+02 -4.91160053e+01 -3.46842034e+02] [ 2.00475125e+03 8.11208437e+03 9.61901555e+03] [-2.00475125e+03 -8.11208437e+03 -9.61901555e+03] [-9.29297107e+02 4.42486019e+02 5.07331509e+02] [ 9.29297107e+02 -4.42486019e+02 -5.07331509e+02] [-1.15898797e+04 6.38145589e+02 -4.95479016e+03] [ 1.15898797e+04 -6.38145589e+02 4.95479016e+03] [-9.59016524e+03 -1.60144343e+03 2.21975775e+04] [ 9.59016524e+03 1.60144343e+03 -2.21975775e+04] [ 3.00969074e+03 -1.74396940e+03 2.77922722e+04] [-3.00969074e+03 1.74396940e+03 -2.77922722e+04] [-2.41464309e+01 7.18055499e+00 1.15067583e+01] [ 2.41464309e+01 -7.18055499e+00 -1.15067583e+01] [ 9.47309925e+01 -1.27197552e+02 3.36866110e+00] [-9.47309925e+01 1.27197552e+02 -3.36866110e+00] [-4.06086564e+02 2.93767193e+03 1.56116671e+03] [ 4.06086564e+02 -2.93767193e+03 -1.56116671e+03] [ 1.98495451e+03 8.13458161e+03 9.94112181e+03] [-1.98495451e+03 -8.13458161e+03 -9.94112181e+03] [-6.09356923e+00 -3.80365485e+00 -6.04328966e+00] [ 6.09356923e+00 3.80365485e+00 6.04328966e+00]] stress = [-0.08756021 -0.01422633 0.21859102 0.04924483 0.20142388 0.08180571] energy per atom = -18.454276547624616 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR: unexpected error from aflow command aflow --np=1 --proto=A7B4_aP110_2_35i_20i --params=6.5205,1.3700636,1.7732996,89.304,77.4626,83.9283,0.60000601,0.13619994,0.57698746,0.28123415,0.025530019,0.3098593,0.034194569,0.087389412,0.026357541,0.38113276,0.35040617,0.0034701184,0.19506893,0.68149944,0.85078794,0.91091678,0.32076639,0.85839314,0.30365667,0.17045704,0.98920433,0.89182983,0.74962031,0.87529834,0.69162586,0.33511029,0.0020657145,0.40762908,0.85334685,0.99872086,0.65110323,0.45596887,0.46030128,0.56382351,0.17523839,0.39647134,0.83487999,0.254653,0.44905665,0.71229182,0.48444539,0.69225138,0.22060199,0.35134153,0.81785848,0.61582226,0.50002947,0.12754512,0.12986177,0.4865967,0.031100021,0.83437076,0.53771157,0.32852025,0.64813836,0.9666835,0.46459549,0.13986169,0.73367325,0.38989394,0.90705229,0.11502497,0.88022628,0.69679018,0.34441158,0.31035533,0.59014223,0.99005615,0.25349442,0.61197549,0.63350616,0.58052153,0.30821225,0.20049589,0.69685174,0.16414196,0.93570223,0.66958985,0.54845621,0.65755641,0.40511847,0.20145796,0.88243794,0.82847327,0.43073374,0.0057717488,0.88217945,0.14579403,0.24109653,0.39265518,0.27491452,0.034679138,0.12952491,0.04027465,0.88904821,0.28733818,0.31278118,0.51146131,0.12305201,0.047528115,0.37652054,0.25031326,0.83984172,0.76500896,0.4411368,0.43274051,0.25494117,0.2021079,0.9999646,0.49989992,0.99991145,0.00014945753,0.49992113,0.49992472,0.99985152,0.50009933,0.50007607,0.00014840435,0.49990136,0.49992395,0.0024295977,0.00066849687,0.49942395,0.43259696,0.25495411,0.20205758,0.56568606,0.74467812,0.79816568,0.56725802,0.74505631,0.79789399,0.0075402533,0.99087249,0.019187006,0.40981352,0.75735081,0.19791948,0.59057282,0.24302876,0.80131102,0.0,0.99999926,0.49999996,0.99999989,0.0,0.50000004,0.40980051,0.75734034,0.19794105,0.58995877,0.24266477,0.80197199,0.40980082,0.75734022,0.19794099,3.6881432e-05,0.50009736,9.0185624e-05,0.43278158,0.25498875,0.20203133,0.43430762,0.25531402,0.20184548 , error code = 14 stderr: EEEEE ---------------------------------------------------------------------------------------------------------------------------- EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): ERROR 14 in anrl::containsDuplicateWyckoffCoordinate():: Input Error (illegal parameter) - [dir=/mmfs1/scratch/bwaters2/bwaters/job-a50772e9-28fd-40f6-bd5b-2fa9927808b8-007-c399d5fe-0b97-409b-9755-95faa81a9cdc/TE_341249786752_001-and-SM_513612626462_000-1695337229/staged_job_files/repository/te/EquilibriumCrystalStructure_A7B4_aP110_2_35i_20i_OTi__TE_341249786752_001/] - [user=bwaters2] - [host=c001.cluster] - [PID=2708859] - [date=Fri Sep 22 14:10:19 2023] - [aflow_anrl.cpp] EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): Contains duplicate Wyckoff letters with the same degrees of freedom: 0.40980051000000000672,0.75734033999999994524,0.19794105000000000727 - [dir=/mmfs1/scratch/bwaters2/bwaters/job-a50772e9-28fd-40f6-bd5b-2fa9927808b8-007-c399d5fe-0b97-409b-9755-95faa81a9cdc/TE_341249786752_001-and-SM_513612626462_000-1695337229/staged_job_files/repository/te/EquilibriumCrystalStructure_A7B4_aP110_2_35i_20i_OTi__TE_341249786752_001/] - [user=bwaters2] - [host=c001.cluster] - [PID=2708859] - [date=Fri Sep 22 14:10:19 2023] - [aflow_anrl.cpp] EEEEE ----------------------------------------------------------------------------------------------------------------------------  No parameter sets in this group successfully added a property instance. Skipping this group.