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: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== 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 23:22:32 -367.755721 3.113495 BFGS: 1 23:22:32 -371.986297 3.057114 BFGS: 2 23:22:32 -375.431767 3.017774 BFGS: 3 23:22:32 -377.974279 2.989177 BFGS: 4 23:22:33 -379.875226 2.962566 BFGS: 5 23:22:33 -381.349572 2.946184 BFGS: 6 23:22:33 -382.568993 2.931346 BFGS: 7 23:22:34 -383.635668 2.921586 BFGS: 8 23:22:34 -384.615327 2.920468 BFGS: 9 23:22:34 -385.558542 2.932038 BFGS: 10 23:22:35 -386.509434 2.959109 BFGS: 11 23:22:35 -387.575222 2.989159 BFGS: 12 23:22:35 -388.854601 3.022782 BFGS: 13 23:22:35 -390.410096 3.062484 BFGS: 14 23:22:36 -392.293629 3.109037 BFGS: 15 23:22:36 -394.376151 3.152577 BFGS: 16 23:22:36 -396.579523 3.201197 BFGS: 17 23:22:37 -398.912703 3.307430 BFGS: 18 23:22:37 -401.345393 3.495460 BFGS: 19 23:22:37 -403.850335 3.688138 BFGS: 20 23:22:37 -406.427012 3.845331 BFGS: 21 23:22:38 -409.054884 3.940219 BFGS: 22 23:22:38 -411.728865 3.966840 BFGS: 23 23:22:38 -414.442541 3.918192 BFGS: 24 23:22:39 -417.127493 3.846067 BFGS: 25 23:22:39 -419.741510 3.712010 BFGS: 26 23:22:39 -422.285193 3.776678 BFGS: 27 23:22:39 -424.739887 3.840955 BFGS: 28 23:22:40 -427.118341 3.907877 BFGS: 29 23:22:40 -429.332365 3.976033 BFGS: 30 23:22:40 -431.143117 4.034566 BFGS: 31 23:22:41 -432.611134 4.082898 BFGS: 32 23:22:41 -433.811681 4.124061 BFGS: 33 23:22:41 -434.812520 4.158425 BFGS: 34 23:22:41 -435.679420 4.186327 BFGS: 35 23:22:41 -436.466054 4.210674 BFGS: 36 23:22:42 -437.207916 4.232596 BFGS: 37 23:22:42 -437.926526 4.254303 BFGS: 38 23:22:42 -438.636655 4.273924 BFGS: 39 23:22:42 -439.344443 4.293378 BFGS: 40 23:22:43 -440.051591 4.312105 BFGS: 41 23:22:43 -440.759142 4.330759 BFGS: 42 23:22:43 -441.469109 4.348676 BFGS: 43 23:22:43 -442.180530 4.365819 BFGS: 44 23:22:44 -442.898877 4.381255 BFGS: 45 23:22:44 -443.630265 4.396112 BFGS: 46 23:22:44 -444.391979 4.411070 BFGS: 47 23:22:44 -445.080126 4.423326 BFGS: 48 23:22:45 -445.754928 4.436965 BFGS: 49 23:22:45 -446.427090 4.451021 BFGS: 50 23:22:45 -447.100101 4.465772 BFGS: 51 23:22:46 -447.775141 4.481983 BFGS: 52 23:22:46 -448.466427 4.499422 BFGS: 53 23:22:46 -449.200538 4.518059 BFGS: 54 23:22:47 -449.993832 4.536788 BFGS: 55 23:22:47 -450.853252 4.559064 BFGS: 56 23:22:47 -451.783557 4.581782 BFGS: 57 23:22:47 -452.823494 4.605204 BFGS: 58 23:22:48 -453.936314 4.628592 BFGS: 59 23:22:48 -455.181816 4.655345 BFGS: 60 23:22:48 -456.444960 4.671755 BFGS: 61 23:22:49 -457.802424 4.672873 BFGS: 62 23:22:49 -459.312354 4.668043 BFGS: 63 23:22:49 -460.625249 4.725820 BFGS: 64 23:22:49 -461.842522 4.728601 BFGS: 65 23:22:50 -462.913633 4.740264 BFGS: 66 23:22:50 -464.030013 4.738946 BFGS: 67 23:22:50 -464.950658 4.745037 BFGS: 68 23:22:51 -465.839448 4.752514 BFGS: 69 23:22:51 -466.739133 4.758598 BFGS: 70 23:22:51 -467.652189 4.764542 BFGS: 71 23:22:51 -468.570092 4.769493 BFGS: 72 23:22:52 -469.487206 4.772774 BFGS: 73 23:22:52 -470.401938 4.772700 BFGS: 74 23:22:52 -471.316090 4.770684 BFGS: 75 23:22:53 -472.228876 4.765871 BFGS: 76 23:22:53 -473.140622 4.757496 BFGS: 77 23:22:53 -474.045775 4.746028 BFGS: 78 23:22:53 -474.946938 4.735923 BFGS: 79 23:22:54 -475.840935 4.722847 BFGS: 80 23:22:54 -476.727281 4.706624 BFGS: 81 23:22:54 -477.603130 4.684716 BFGS: 82 23:22:55 -478.453232 4.658260 BFGS: 83 23:22:55 -479.350949 4.628821 BFGS: 84 23:22:55 -480.314771 4.609248 BFGS: 85 23:22:55 -481.334876 4.592793 BFGS: 86 23:22:56 -482.309238 4.563109 BFGS: 87 23:22:56 -483.265618 4.530478 BFGS: 88 23:22:56 -484.213864 4.496701 BFGS: 89 23:22:56 -485.167385 4.459068 BFGS: 90 23:22:57 -486.129090 4.418338 BFGS: 91 23:22:57 -487.089758 4.382522 BFGS: 92 23:22:57 -488.027951 4.427441 BFGS: 93 23:22:58 -488.952455 4.460327 BFGS: 94 23:22:58 -489.852888 5.091408 BFGS: 95 23:22:58 -490.727027 4.532748 BFGS: 96 23:22:59 -491.606483 7.710598 BFGS: 97 23:22:59 -492.445398 10.625731 BFGS: 98 23:22:59 -493.266416 9.151509 BFGS: 99 23:23:00 -493.846857 706.798941 BFGS: 100 23:23:00 -494.670982 840.883914 BFGS: 101 23:23:00 -495.525772 1483.080792 BFGS: 102 23:23:01 -496.351415 1227.641299 BFGS: 103 23:23:01 -497.158493 464.588837 BFGS: 104 23:23:01 -497.953219 502.640134 BFGS: 105 23:23:01 -498.743174 548.914949 BFGS: 106 23:23:02 -499.532010 599.306252 BFGS: 107 23:23:02 -500.325671 620.211717 BFGS: 108 23:23:02 -501.128046 620.781794 BFGS: 109 23:23:03 -501.939300 634.610313 BFGS: 110 23:23:03 -502.759753 652.229173 BFGS: 111 23:23:03 -503.591739 671.012297 BFGS: 112 23:23:03 -504.435344 694.786524 BFGS: 113 23:23:04 -505.288926 725.649546 BFGS: 114 23:23:04 -506.146686 750.298059 BFGS: 115 23:23:04 -507.006722 760.656823 BFGS: 116 23:23:05 -507.868650 763.260449 BFGS: 117 23:23:05 -508.733115 757.106101 BFGS: 118 23:23:05 -509.601682 745.777169 BFGS: 119 23:23:05 -510.475598 728.283821 BFGS: 120 23:23:06 -511.354859 706.282254 BFGS: 121 23:23:06 -512.240388 678.423115 BFGS: 122 23:23:06 -513.131625 645.043484 BFGS: 123 23:23:07 -514.027146 616.700675 BFGS: 124 23:23:07 -514.927489 595.480457 BFGS: 125 23:23:07 -515.831233 578.320443 BFGS: 126 23:23:08 -516.737199 564.430794 BFGS: 127 23:23:08 -517.646611 553.870966 BFGS: 128 23:23:08 -518.559320 547.794486 BFGS: 129 23:23:08 -519.478042 550.254540 BFGS: 130 23:23:09 -520.401346 564.200487 BFGS: 131 23:23:09 -521.327693 588.925379 BFGS: 132 23:23:09 -522.256458 619.320840 BFGS: 133 23:23:10 -523.187698 654.829799 BFGS: 134 23:23:10 -524.117715 691.744022 BFGS: 135 23:23:10 -525.038979 721.334311 BFGS: 136 23:23:10 -525.951450 744.845342 BFGS: 137 23:23:11 -526.857720 771.621804 BFGS: 138 23:23:11 -527.760640 796.593138 BFGS: 139 23:23:11 -528.658119 805.716377 BFGS: 140 23:23:12 -529.548561 806.806591 BFGS: 141 23:23:12 -530.436176 816.229115 BFGS: 142 23:23:12 -531.321848 835.727653 BFGS: 143 23:23:13 -532.203316 840.296682 BFGS: 144 23:23:13 -533.076874 813.061666 BFGS: 145 23:23:13 -533.946999 773.469135 BFGS: 146 23:23:13 -534.817634 672.893584 BFGS: 147 23:23:14 -535.688726 388.252239 BFGS: 148 23:23:14 -536.552820 705.969708 BFGS: 149 23:23:14 -537.444022 1893.775261 BFGS: 150 23:23:15 -538.408977 2355.863542 BFGS: 151 23:23:15 -539.453938 1928.822440 BFGS: 152 23:23:15 -540.646800 777.120689 BFGS: 153 23:23:16 -541.816258 1405.604933 BFGS: 154 23:23:16 -543.089565 1301.309472 BFGS: 155 23:23:16 -544.150133 1277.904239 BFGS: 156 23:23:16 -545.051262 1334.844692 BFGS: 157 23:23:17 -545.932568 1431.798584 BFGS: 158 23:23:17 -546.910900 1352.286587 BFGS: 159 23:23:17 -547.863085 1048.771043 BFGS: 160 23:23:18 -549.006555 1269.996089 BFGS: 161 23:23:18 -550.165796 1184.858792 BFGS: 162 23:23:18 -551.061976 1214.242471 BFGS: 163 23:23:18 -551.986313 1220.857893 BFGS: 164 23:23:19 -552.914177 1221.481496 BFGS: 165 23:23:19 -553.901976 1212.547244 BFGS: 166 23:23:19 -554.891486 1168.078629 BFGS: 167 23:23:19 -555.897571 1051.330870 BFGS: 168 23:23:20 -556.864153 942.695328 BFGS: 169 23:23:20 -557.773339 900.015976 BFGS: 170 23:23:20 -558.646725 902.085511 BFGS: 171 23:23:20 -559.509534 927.347138 BFGS: 172 23:23:21 -560.371863 963.716260 BFGS: 173 23:23:21 -561.235370 1006.809828 BFGS: 174 23:23:21 -562.100094 1055.835587 BFGS: 175 23:23:21 -562.967338 1108.189140 BFGS: 176 23:23:22 -564.072430 1145.714043 BFGS: 177 23:23:22 -564.917330 1212.648757 BFGS: 178 23:23:22 -565.778732 1262.238955 BFGS: 179 23:23:22 -566.644087 1282.006052 BFGS: 180 23:23:23 -567.514110 1275.339437 BFGS: 181 23:23:23 -568.383455 1219.095148 BFGS: 182 23:23:23 -569.250750 1154.850554 BFGS: 183 23:23:23 -570.067505 896.947655 BFGS: 184 23:23:24 -570.814221 2692.874108 BFGS: 185 23:23:24 -571.705121 3644.310635 BFGS: 186 23:23:24 -572.657914 2257.898122 BFGS: 187 23:23:25 -573.642754 2363.541258 BFGS: 188 23:23:25 -574.567761 606.029403 BFGS: 189 23:23:25 -575.776986 2374.418470 BFGS: 190 23:23:26 -577.342045 2841.650336 BFGS: 191 23:23:26 -578.581900 2422.205678 BFGS: 192 23:23:26 -579.868152 2064.861504 BFGS: 193 23:23:27 -581.088525 1778.288597 BFGS: 194 23:23:27 -582.362251 1428.120896 BFGS: 195 23:23:27 -583.629972 1171.639983 BFGS: 196 23:23:27 -584.887084 980.253934 BFGS: 197 23:23:28 -586.149946 839.091897 BFGS: 198 23:23:28 -587.673893 713.769780 BFGS: 199 23:23:28 -589.137307 596.642511 BFGS: 200 23:23:29 -590.606513 507.200201 BFGS: 201 23:23:29 -591.977685 444.111793 BFGS: 202 23:23:29 -593.416501 396.410674 BFGS: 203 23:23:30 -595.431996 360.644473 BFGS: 204 23:23:30 -597.227668 336.241860 BFGS: 205 23:23:30 -599.347050 308.459499 BFGS: 206 23:23:31 -601.531806 288.707743 BFGS: 207 23:23:31 -603.527512 274.011349 BFGS: 208 23:23:31 -605.834726 258.161583 BFGS: 209 23:23:32 -608.190624 244.381548 BFGS: 210 23:23:32 -610.479868 233.439792 BFGS: 211 23:23:32 -612.908743 222.858315 BFGS: 212 23:23:33 -615.185151 213.129911 BFGS: 213 23:23:33 -617.204401 206.310437 BFGS: 214 23:23:33 -619.695683 198.372574 BFGS: 215 23:23:34 -622.189287 191.109557 BFGS: 216 23:23:34 -625.005596 185.540502 BFGS: 217 23:23:34 -627.571779 183.200933 BFGS: 218 23:23:35 -630.204517 183.030202 BFGS: 219 23:23:35 -632.730580 182.856804 BFGS: 220 23:23:35 -635.159347 182.425927 BFGS: 221 23:23:36 -637.768441 183.616442 BFGS: 222 23:23:36 -639.920546 184.946272 BFGS: 223 23:23:36 -642.196837 194.094239 BFGS: 224 23:23:37 -643.258454 230.010110 BFGS: 225 23:23:37 -646.452297 191.609265 BFGS: 226 23:23:37 -648.683754 186.349281 BFGS: 227 23:23:38 -650.984790 183.073524 BFGS: 228 23:23:38 -653.263037 180.462170 BFGS: 229 23:23:38 -655.525564 177.889791 BFGS: 230 23:23:39 -657.851434 175.056231 BFGS: 231 23:23:39 -660.250740 171.984422 BFGS: 232 23:23:39 -662.768251 168.707207 BFGS: 233 23:23:40 -665.442989 165.045858 BFGS: 234 23:23:40 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23:25:25 -2096.930175 902.616631 BFGS: 537 23:25:25 -2098.756775 1062.901101 BFGS: 538 23:25:26 -2101.915486 1066.518257 BFGS: 539 23:25:26 -2104.664000 1135.746600 BFGS: 540 23:25:26 -2107.453747 970.463637 BFGS: 541 23:25:27 -2110.358232 1000.007791 BFGS: 542 23:25:27 -2113.277659 942.991617 BFGS: 543 23:25:28 -2116.053467 902.299366 BFGS: 544 23:25:28 -2118.861410 923.726622 BFGS: 545 23:25:28 -2121.852842 950.381730 BFGS: 546 23:25:29 -2125.062573 1032.940388 BFGS: 547 23:25:29 -2128.351328 1137.485495 BFGS: 548 23:25:29 -2131.588103 1272.503819 BFGS: 549 23:25:30 -2135.275965 1437.755433 BFGS: 550 23:25:30 -2137.253584 1642.656739 BFGS: 551 23:25:30 -2140.949193 1952.951976 BFGS: 552 23:25:31 -2144.622152 2606.830538 BFGS: 553 23:25:31 -2148.398806 3933.218626 BFGS: 554 23:25:31 -2151.985858 4773.210633 BFGS: 555 23:25:32 -2155.331212 3381.791825 BFGS: 556 23:25:32 -2158.222269 1364.693778 BFGS: 557 23:25:32 -2161.057613 5577.628998 BFGS: 558 23:25:33 -2160.837684 6026.279464 BFGS: 559 23:25:33 -2163.160976 6562.997286 BFGS: 560 23:25:33 -2166.035947 3099.015130 BFGS: 561 23:25:34 -2169.728447 2802.327116 BFGS: 562 23:25:34 -2172.511993 4398.046935 BFGS: 563 23:25:34 -2175.186250 4027.280127 BFGS: 564 23:25:35 -2177.760880 5400.566242 BFGS: 565 23:25:35 -2180.448831 5591.000854 BFGS: 566 23:25:36 -2183.361382 4332.337469 BFGS: 567 23:25:36 -2186.329484 4771.985802 BFGS: 568 23:25:36 -2188.940896 4346.382857 BFGS: 569 23:25:37 -2191.480122 4351.832234 BFGS: 570 23:25:37 -2193.869371 4061.214104 BFGS: 571 23:25:37 -2196.395039 3616.753170 BFGS: 572 23:25:38 -2198.788334 3333.091113 BFGS: 573 23:25:38 -2200.813998 3106.085241 BFGS: 574 23:25:38 -2202.459176 8989.874812 BFGS: 575 23:25:39 -2204.402038 10889.460058 BFGS: 576 23:25:39 -2206.372398 12046.166226 BFGS: 577 23:25:39 -2208.344279 11755.899343 BFGS: 578 23:25:40 -2209.863933 47328.037752 Minimization stalled after 579 steps. Maximum force component: 46298.329154154315 eV/Angstrom Maximum stress component: 0.9544673238143583 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 = [[0.55688024 0.15360155 0.88219783] [0.44311976 0.84639845 0.11780217] [0.44508051 0.84810997 0.11596684] [0.55491949 0.15189003 0.88403316] [0.73360066 0.04601654 0.38435099] [0.26639934 0.95398346 0.61564901] [0.91727922 0.19440593 0.15087109] [0.08272078 0.80559407 0.84912891] [0.69887763 0.58473378 0.71120173] [0.30112237 0.41526622 0.28879827] [0.12415953 0.35256307 0.55540307] [0.87584047 0.64743693 0.44459693] [0.55709484 0.1537883 0.8819987 ] [0.44290516 0.8462117 0.1180013 ] [0.27311806 0.95683147 0.61396934] [0.72688194 0.04316853 0.38603066] [0.6991365 0.58476361 0.71136416] [0.3008635 0.41523639 0.28863584] [0.07992632 0.79508708 0.84130719] [0.92007368 0.20491292 0.15869281] [0.55378234 0.150902 0.88505142] [0.44621766 0.849098 0.11494858] [0.30110841 0.41518793 0.28875579] [0.69889159 0.58481207 0.71124421] [0.91965346 0.20437524 0.15878658] [0.08034654 0.79562476 0.84121342] [0.72670499 0.0437805 0.38604331] [0.27329501 0.9562195 0.61395669] [0.93291228 0.62444256 0.33577702] [0.06708772 0.37555744 0.66422298] [0.30222638 0.4153115 0.28845448] [0.69777362 0.5846885 0.71154552] [0.7263985 0.04428392 0.38600625] [0.2736015 0.95571608 0.61399375] [0.73318296 0.57541218 0.57905606] [0.26681704 0.42458782 0.42094394] [0.30147704 0.41762724 0.29077469] [0.69852296 0.58237276 0.70922531] [0.44493714 0.84794235 0.11613334] [0.55506286 0.15205765 0.88386666] [0.55482041 0.15181628 0.88411881] [0.44517959 0.84818372 0.11588119] [0.44273313 0.84604447 0.11815381] [0.55726687 0.15395553 0.88184619] [0.06169895 0.37513945 0.66091701] [0.93830105 0.62486055 0.33908299] [0.55384 0.15086558 0.88506155] [0.44616 0.84913442 0.11493845] [0.99848148 0.50022482 0.99381997] [0.00151852 0.49977518 0.00618003] [0.00337834 0.5013466 0.00653527] [0.99662166 0.4986534 0.99346473] [0.27356501 0.95571093 0.61395557] [0.72643499 0.04428907 0.38604443] [0.70274819 0.58515758 0.71015233] [0.29725181 0.41484242 0.28984767] [0.72645218 0.04429471 0.38606637] [0.27354782 0.95570529 0.61393363] [0.72675871 0.04313307 0.38605077] [0.27324129 0.95686693 0.61394923] [0.69777301 0.58469169 0.7115487 ] [0.30222699 0.41530831 0.2884513 ] [0.12571734 0.35351119 0.55555175] [0.87428266 0.64648881 0.44444825] [0.44508102 0.84811086 0.11596686] [0.55491898 0.15188914 0.88403314] [0.99531053 0.5038033 0.00594917] [0.00468947 0.4961967 0.99405083] [0.72464338 0.04333673 0.38343905] [0.27535662 0.95666327 0.61656095] [0.30763216 0.41942203 0.11290784] [0.69236784 0.58057797 0.88709216] [0.28801682 0.98594924 0.96245302] [0.71198318 0.01405076 0.03754698] [0.28172941 0.34024222 0.9268217 ] [0.71827059 0.65975778 0.0731783 ] [0.60743117 0.02746772 0.21768156] [0.39256883 0.97253228 0.78231844] [0.52317512 0.11833242 0.52560847] [0.47682488 0.88166758 0.47439153] [0.52041336 0.25999249 0.39235952] [0.47958664 0.74000751 0.60764048] [0.69117251 0.98015231 0.5649896 ] [0.30882749 0.01984769 0.4350104 ] [0.25212054 0.20330143 0.58126429] [0.74787946 0.79669857 0.41873571] [0.93768489 0.89583269 0.69959708] [0.06231511 0.10416731 0.30040292] [0.19507078 0.78208316 0.24450044] [0.80492922 0.21791684 0.75549956] [0.12680489 0.23530953 0.17061179] [0.87319511 0.76469047 0.82938821] [0.30745622 0.51369217 0.73194212] [0.69254378 0.48630783 0.26805788] [0.22922017 0.74680181 0.49664625] [0.77077983 0.25319819 0.50335375] [0.05895744 0.36919517 0.5424796 ] [0.94104256 0.63080483 0.4575204 ] [0.42127205 0.6087033 0.39497027] [0.57872795 0.3912967 0.60502973] [0.78806459 0.17301745 0.43729753] [0.21193541 0.82698255 0.56270247] [0.57889348 0.32417225 0.18008971] [0.42110652 0.67582775 0.81991029] [0.56580355 0.90964317 0.9512324 ] [0.43419645 0.09035683 0.0487676 ] [0.22638461 0.70763766 0.00333896] [0.77361539 0.29236234 0.99666104] [0.17056795 0.03593839 0.12454163] [0.82943205 0.96406161 0.87545837]] cellpar = Cell([[5.8673392997316505, 0.0953263667808034, -0.02133742138221029], [-0.18911682974527996, 9.946723929660243, 0.2857443467680586], [-0.667934643668159, -0.15192879743651413, 14.17573610834849]]) forces = [[-4.67230765e+01 8.46765247e+01 7.01400635e+01] [ 4.67230765e+01 -8.46765247e+01 -7.01400635e+01] [ 2.56976915e+04 2.11713019e+04 2.03053590e+04] [-2.56976915e+04 -2.11713019e+04 -2.03053590e+04] [-2.30563588e-01 -2.20401953e+01 6.33523125e+00] [ 2.30563588e-01 2.20401953e+01 -6.33523125e+00] [-6.62719791e+00 1.58141866e+00 7.75141978e+00] [ 6.62719791e+00 -1.58141866e+00 -7.75141978e+00] [ 4.78173132e+02 8.87415797e+02 -9.71299015e+02] [-4.78173132e+02 -8.87415797e+02 9.71299015e+02] [-8.99772353e+01 1.07446950e+02 -4.46955817e+01] [ 8.99772353e+01 -1.07446950e+02 4.46955817e+01] [-2.75607633e+00 2.27264418e+02 2.28416818e+02] [ 2.75607633e+00 -2.27264418e+02 -2.28416818e+02] [-1.13610908e+02 1.33082010e+02 4.65554551e+02] [ 1.13610908e+02 -1.33082010e+02 -4.65554551e+02] [-6.63507426e+02 -3.21384764e+02 1.51401257e+02] [ 6.63507426e+02 3.21384764e+02 -1.51401257e+02] [-1.83814888e+02 7.85228281e+01 -5.73057675e+01] [ 1.83814888e+02 -7.85228281e+01 5.73057675e+01] [-4.41981599e+02 2.15522098e+02 1.72275440e+03] [ 4.41981599e+02 -2.15522098e+02 -1.72275440e+03] [-1.54063465e+02 5.79146559e+02 -7.19073507e+02] [ 1.54063465e+02 -5.79146559e+02 7.19073507e+02] [-1.87277046e+02 6.60580640e+01 -7.75800809e+01] [ 1.87277046e+02 -6.60580640e+01 7.75800809e+01] [-3.52190802e+02 -4.52553920e+01 -1.20556237e+02] [ 3.52190802e+02 4.52553920e+01 1.20556237e+02] [-1.28222168e+01 3.58630585e+00 1.25092053e+01] [ 1.28222168e+01 -3.58630585e+00 -1.25092053e+01] [-2.01855356e+04 4.62954181e+04 -2.42684787e+04] [ 2.01855356e+04 -4.62954181e+04 2.42684787e+04] [ 5.02926635e+02 -2.67111864e+03 2.87400246e+02] [-5.02926635e+02 2.67111864e+03 -2.87400246e+02] [ 5.80391722e-01 4.97486521e-01 5.30421862e+00] [-5.80391722e-01 -4.97486521e-01 -5.30421862e+00] [-1.03166460e+01 -3.11493121e+00 -2.05236104e+01] [ 1.03166460e+01 3.11493121e+00 2.05236104e+01] [-2.66079890e+02 9.92524259e+01 -5.75645268e+01] [ 2.66079890e+02 -9.92524259e+01 5.75645268e+01] [-1.86283097e+02 -3.63284639e+02 -3.45159643e+02] [ 1.86283097e+02 3.63284639e+02 3.45159643e+02] [-1.16635726e+01 3.43051009e+02 2.12413765e+02] [ 1.16635726e+01 -3.43051009e+02 -2.12413765e+02] [-2.42966841e+01 -5.35028714e+00 1.52133601e+01] [ 2.42966841e+01 5.35028714e+00 -1.52133601e+01] [ 4.41720032e+02 -8.85912650e+01 -1.71288493e+03] [-4.41720032e+02 8.85912650e+01 1.71288493e+03] [-1.94955530e+01 1.26255980e+01 -8.47247914e+01] [ 1.94955530e+01 -1.26255980e+01 8.47247914e+01] [-3.24302552e+00 -1.15197408e+01 -1.23902094e+02] [ 3.24302552e+00 1.15197408e+01 1.23902094e+02] [ 1.09726125e+03 -2.37265898e+03 -9.28344072e+01] [-1.09726125e+03 2.37265898e+03 9.28344072e+01] [ 2.26773660e-01 2.88452252e+00 6.58585584e+00] [-2.26773660e-01 -2.88452252e+00 -6.58585584e+00] [ 5.27189069e+02 2.19936322e+02 -2.72483028e+02] [-5.27189069e+02 -2.19936322e+02 2.72483028e+02] [ 3.68276160e+02 3.61532199e+02 4.25025891e+02] [-3.68276160e+02 -3.61532199e+02 -4.25025891e+02] [-2.01504955e+04 4.62983292e+04 -2.42023305e+04] [ 2.01504955e+04 -4.62983292e+04 2.42023305e+04] [ 9.67688683e+01 -9.04697636e+01 5.13059641e+01] [-9.67688683e+01 9.04697636e+01 -5.13059641e+01] [-2.56276628e+04 -2.15443946e+04 -2.05130833e+04] [ 2.56276628e+04 2.15443946e+04 2.05130833e+04] [-4.38067873e+01 -2.80787695e+01 -5.16239811e+00] [ 4.38067873e+01 2.80787695e+01 5.16239811e+00] [-7.28629713e+01 -7.92361661e+01 4.37299773e+01] [ 7.28629713e+01 7.92361661e+01 -4.37299773e+01] [ 1.06680347e+00 -8.13055410e+00 -7.69016079e-01] [-1.06680347e+00 8.13055410e+00 7.69016079e-01] [ 1.01863363e+01 -8.96609491e+00 -1.87629452e+00] [-1.01863363e+01 8.96609491e+00 1.87629452e+00] [ 4.89373021e+00 -5.66794333e+00 -5.69100279e+00] [-4.89373021e+00 5.66794333e+00 5.69100279e+00] [ 4.25649603e+00 -5.07363283e+00 2.75330094e+00] [-4.25649603e+00 5.07363283e+00 -2.75330094e+00] [-2.71748126e+00 7.63770616e-01 -1.60305332e+00] [ 2.71748126e+00 -7.63770616e-01 1.60305332e+00] [ 2.89135651e+00 -5.79130541e+00 -7.39083378e-01] [-2.89135651e+00 5.79130541e+00 7.39083378e-01] [-1.27929265e+00 5.56150824e-01 5.57685110e-01] [ 1.27929265e+00 -5.56150824e-01 -5.57685110e-01] [ 3.17536340e+00 -3.28621849e-01 1.15477123e+01] [-3.17536340e+00 3.28621849e-01 -1.15477123e+01] [-5.52460608e+00 -1.24069956e+00 -3.11449030e-01] [ 5.52460608e+00 1.24069956e+00 3.11449030e-01] [-1.72740098e+00 -6.67668731e+00 -1.48963895e+00] [ 1.72740098e+00 6.67668731e+00 1.48963895e+00] [ 6.37250992e+00 -1.07936441e+00 3.61498556e-01] [-6.37250992e+00 1.07936441e+00 -3.61498556e-01] [-7.74609453e-01 4.57590798e+00 -4.15096686e-01] [ 7.74609453e-01 -4.57590798e+00 4.15096686e-01] [ 2.71828970e-01 7.18634866e+00 9.36853270e+00] [-2.71828970e-01 -7.18634866e+00 -9.36853270e+00] [ 2.64759063e+00 2.30257693e+00 6.52434525e-01] [-2.64759063e+00 -2.30257693e+00 -6.52434525e-01] [ 5.13028236e+00 -1.72369446e+00 1.38333414e+00] [-5.13028236e+00 1.72369446e+00 -1.38333414e+00] [-6.85255078e-01 1.53870215e+01 1.20768118e+01] [ 6.85255078e-01 -1.53870215e+01 -1.20768118e+01] [-6.27709416e+00 3.85402054e+00 -2.19509192e+00] [ 6.27709416e+00 -3.85402054e+00 2.19509192e+00] [-7.46993256e+00 -8.69776022e-02 4.66476318e+00] [ 7.46993256e+00 8.69776022e-02 -4.66476318e+00] [-5.54209093e+00 -9.10186013e-01 -6.82720145e+00] [ 5.54209093e+00 9.10186013e-01 6.82720145e+00] [-9.46074415e+00 -7.48328335e+00 7.12297371e+00] [ 9.46074415e+00 7.48328335e+00 -7.12297371e+00]] stress = [ 0.54776047 0.95446732 0.34344895 0.23622858 -0.20371702 -0.25068679] energy per atom = -20.089672121174132 =============================================== 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=5.8682,1.6960226,2.4185099,88.9186,92.9155,90.1643,0.27356501,0.95571093,0.61395557,0.30147704,0.41762724,0.29077469,0.44493714,0.84794235,0.11613334,0.55482041,0.15181628,0.88411881,0.44273313,0.84604447,0.11815381,0.061698949,0.37513945,0.66091701,0.55384,0.15086558,0.88506155,0.99848148,0.50022482,0.99381997,0.0033783352,0.5013466,0.0065352742,0.44508051,0.84810997,0.11596684,0.70274819,0.58515758,0.71015233,0.72645218,0.044294715,0.38606637,0.72675871,0.043133065,0.38605077,0.69777301,0.58469169,0.7115487,0.12571734,0.35351119,0.55555175,0.44508102,0.84811086,0.11596686,0.99531053,0.5038033,0.0059491695,0.72464338,0.043336726,0.38343905,0.7263985,0.044283923,0.38600625,0.73318296,0.57541218,0.57905606,0.55688024,0.15360155,0.88219783,0.73360066,0.046016545,0.38435099,0.91727922,0.19440593,0.15087109,0.69887763,0.58473378,0.71120173,0.12415953,0.35256307,0.55540307,0.55709484,0.1537883,0.8819987,0.27311806,0.95683147,0.61396934,0.079926324,0.79508708,0.84130719,0.55378234,0.150902,0.88505142,0.30110841,0.41518793,0.28875579,0.91965346,0.20437524,0.15878658,0.72670499,0.043780499,0.38604331,0.93291228,0.62444256,0.33577702,0.30222638,0.4153115,0.28845448,0.6991365,0.58476361,0.71136416,0.12680489,0.23530953,0.17061179,0.30745622,0.51369217,0.73194212,0.22922017,0.74680181,0.49664625,0.058957436,0.36919517,0.5424796,0.42127205,0.6087033,0.39497027,0.78806459,0.17301745,0.43729753,0.57889348,0.32417225,0.18008971,0.56580355,0.90964317,0.9512324,0.22638461,0.70763766,0.003338961,0.17056795,0.035938395,0.12454163,0.19507078,0.78208316,0.24450044,0.93768489,0.89583269,0.69959708,0.25212054,0.20330143,0.58126429,0.69117251,0.98015231,0.5649896,0.52041336,0.25999249,0.39235952,0.52317512,0.11833242,0.52560847,0.60743117,0.027467725,0.21768156,0.28172941,0.34024222,0.9268217,0.28801682,0.98594924,0.96245302,0.30763216,0.41942203,0.11290784 , error code = 14 stderr: EEEEE ---------------------------------------------------------------------------------------------------------------------------- EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): ERROR 14 in anrl::containsDuplicateWyckoffCoordinate():: Input Error (illegal parameter) - [dir=/work2/08773/bwaters/stampede2/bwaters/job-8c8c3b6a-3040-4672-a0dc-d4e4674d4c25-007-b23237c7-8bd7-414c-be59-d8e2588528ed/TE_341249786752_000-and-MO_612732924171_002-1683685987/staged_job_files/repository/te/EquilibriumCrystalStructure_A7B4_aP110_2_35i_20i_OTi__TE_341249786752_000/] - [user=bwaters] - [host=c405-111.stampede2.tacc.utexas.edu] - [PID=24073] - [date=Tue May 9 23:26:47 2023] - [aflow_anrl.cpp] EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): Contains duplicate Wyckoff letters with the same degrees of freedom: 0.44508050999999998476,0.8481099699999999908,0.11596684000000000159 - [dir=/work2/08773/bwaters/stampede2/bwaters/job-8c8c3b6a-3040-4672-a0dc-d4e4674d4c25-007-b23237c7-8bd7-414c-be59-d8e2588528ed/TE_341249786752_000-and-MO_612732924171_002-1683685987/staged_job_files/repository/te/EquilibriumCrystalStructure_A7B4_aP110_2_35i_20i_OTi__TE_341249786752_000/] - [user=bwaters] - [host=c405-111.stampede2.tacc.utexas.edu] - [PID=24073] - [date=Tue May 9 23:26:47 2023] - [aflow_anrl.cpp] EEEEE ----------------------------------------------------------------------------------------------------------------------------  No parameter sets in this group successfully added a property instance. Skipping this group.