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 17:02:11 -367.755721 3.1135 BFGS: 1 17:02:12 -371.986297 3.0571 BFGS: 2 17:02:12 -375.431767 3.0178 BFGS: 3 17:02:12 -377.974279 2.9892 BFGS: 4 17:02:12 -379.875226 2.9626 BFGS: 5 17:02:13 -381.349572 2.9462 BFGS: 6 17:02:13 -382.568993 2.9313 BFGS: 7 17:02:13 -383.635668 2.9216 BFGS: 8 17:02:14 -384.615327 2.9205 BFGS: 9 17:02:14 -385.558542 2.9320 BFGS: 10 17:02:14 -386.509434 2.9591 BFGS: 11 17:02:14 -387.575222 2.9892 BFGS: 12 17:02:15 -388.854601 3.0228 BFGS: 13 17:02:15 -390.410096 3.0625 BFGS: 14 17:02:15 -392.293629 3.1090 BFGS: 15 17:02:15 -394.376151 3.1526 BFGS: 16 17:02:15 -396.579523 3.2012 BFGS: 17 17:02:15 -398.912703 3.3074 BFGS: 18 17:02:16 -401.345393 3.4955 BFGS: 19 17:02:16 -403.850335 3.6881 BFGS: 20 17:02:16 -406.427012 3.8453 BFGS: 21 17:02:16 -409.054884 3.9402 BFGS: 22 17:02:16 -411.728865 3.9668 BFGS: 23 17:02:16 -414.442541 3.9182 BFGS: 24 17:02:17 -417.127493 3.8461 BFGS: 25 17:02:17 -419.741510 3.7120 BFGS: 26 17:02:17 -422.285193 3.7767 BFGS: 27 17:02:17 -424.739887 3.8410 BFGS: 28 17:02:17 -427.118341 3.9079 BFGS: 29 17:02:17 -429.332365 3.9760 BFGS: 30 17:02:17 -431.143117 4.0346 BFGS: 31 17:02:17 -432.611134 4.0829 BFGS: 32 17:02:18 -433.811681 4.1241 BFGS: 33 17:02:18 -434.812520 4.1584 BFGS: 34 17:02:18 -435.679420 4.1863 BFGS: 35 17:02:18 -436.466054 4.2107 BFGS: 36 17:02:18 -437.207916 4.2326 BFGS: 37 17:02:19 -437.926526 4.2543 BFGS: 38 17:02:19 -438.636655 4.2739 BFGS: 39 17:02:19 -439.344443 4.2934 BFGS: 40 17:02:19 -440.051591 4.3121 BFGS: 41 17:02:19 -440.759142 4.3308 BFGS: 42 17:02:19 -441.469109 4.3487 BFGS: 43 17:02:20 -442.180530 4.3658 BFGS: 44 17:02:20 -442.898877 4.3813 BFGS: 45 17:02:20 -443.630265 4.3961 BFGS: 46 17:02:20 -444.391979 4.4111 BFGS: 47 17:02:20 -445.080126 4.4233 BFGS: 48 17:02:20 -445.754928 4.4370 BFGS: 49 17:02:20 -446.427090 4.4510 BFGS: 50 17:02:21 -447.100101 4.4658 BFGS: 51 17:02:21 -447.775141 4.4820 BFGS: 52 17:02:21 -448.466427 4.4994 BFGS: 53 17:02:21 -449.200538 4.5181 BFGS: 54 17:02:21 -449.993832 4.5368 BFGS: 55 17:02:21 -450.853252 4.5591 BFGS: 56 17:02:21 -451.783557 4.5818 BFGS: 57 17:02:21 -452.823494 4.6052 BFGS: 58 17:02:22 -453.936314 4.6286 BFGS: 59 17:02:22 -455.181816 4.6553 BFGS: 60 17:02:22 -456.444960 4.6718 BFGS: 61 17:02:22 -457.802424 4.6729 BFGS: 62 17:02:22 -459.312354 4.6680 BFGS: 63 17:02:22 -460.625249 4.7258 BFGS: 64 17:02:22 -461.842522 4.7286 BFGS: 65 17:02:22 -462.913633 4.7403 BFGS: 66 17:02:22 -464.030013 4.7389 BFGS: 67 17:02:22 -464.950658 4.7450 BFGS: 68 17:02:22 -465.839448 4.7525 BFGS: 69 17:02:22 -466.739133 4.7586 BFGS: 70 17:02:23 -467.652189 4.7645 BFGS: 71 17:02:23 -468.570092 4.7695 BFGS: 72 17:02:23 -469.487206 4.7728 BFGS: 73 17:02:23 -470.401938 4.7727 BFGS: 74 17:02:23 -471.316090 4.7707 BFGS: 75 17:02:23 -472.228876 4.7659 BFGS: 76 17:02:23 -473.140622 4.7575 BFGS: 77 17:02:23 -474.045775 4.7460 BFGS: 78 17:02:23 -474.946938 4.7359 BFGS: 79 17:02:23 -475.840935 4.7228 BFGS: 80 17:02:23 -476.727281 4.7066 BFGS: 81 17:02:23 -477.603130 4.6847 BFGS: 82 17:02:24 -478.453232 4.6583 BFGS: 83 17:02:24 -479.350949 4.6288 BFGS: 84 17:02:24 -480.314771 4.6092 BFGS: 85 17:02:24 -481.334876 4.5928 BFGS: 86 17:02:24 -482.309238 4.5631 BFGS: 87 17:02:24 -483.265618 4.5305 BFGS: 88 17:02:24 -484.213864 4.4967 BFGS: 89 17:02:24 -485.167385 4.4591 BFGS: 90 17:02:24 -486.129090 4.4183 BFGS: 91 17:02:24 -487.089758 4.3825 BFGS: 92 17:02:24 -488.027951 4.4274 BFGS: 93 17:02:24 -488.952455 4.4603 BFGS: 94 17:02:24 -489.852888 5.0914 BFGS: 95 17:02:24 -490.727027 4.5327 BFGS: 96 17:02:24 -491.606483 7.7106 BFGS: 97 17:02:24 -492.445398 10.6257 BFGS: 98 17:02:24 -493.266416 9.1515 BFGS: 99 17:02:25 -493.846857 706.7989 BFGS: 100 17:02:25 -494.670982 840.8839 BFGS: 101 17:02:25 -495.525772 1483.0808 BFGS: 102 17:02:25 -496.351415 1227.6413 BFGS: 103 17:02:25 -497.158493 464.5888 BFGS: 104 17:02:25 -497.953219 502.6401 BFGS: 105 17:02:25 -498.743174 548.9149 BFGS: 106 17:02:25 -499.532010 599.3063 BFGS: 107 17:02:25 -500.325671 620.2117 BFGS: 108 17:02:25 -501.128046 620.7818 BFGS: 109 17:02:25 -501.939300 634.6103 BFGS: 110 17:02:25 -502.759753 652.2292 BFGS: 111 17:02:25 -503.591739 671.0123 BFGS: 112 17:02:25 -504.435344 694.7865 BFGS: 113 17:02:25 -505.288926 725.6495 BFGS: 114 17:02:25 -506.146686 750.2981 BFGS: 115 17:02:25 -507.006722 760.6568 BFGS: 116 17:02:26 -507.868650 763.2604 BFGS: 117 17:02:26 -508.733115 757.1061 BFGS: 118 17:02:26 -509.601682 745.7772 BFGS: 119 17:02:26 -510.475598 728.2838 BFGS: 120 17:02:26 -511.354859 706.2823 BFGS: 121 17:02:26 -512.240388 678.4231 BFGS: 122 17:02:26 -513.131625 645.0435 BFGS: 123 17:02:26 -514.027146 616.7007 BFGS: 124 17:02:26 -514.927489 595.4805 BFGS: 125 17:02:26 -515.831233 578.3204 BFGS: 126 17:02:26 -516.737199 564.4308 BFGS: 127 17:02:26 -517.646611 553.8710 BFGS: 128 17:02:26 -518.559320 547.7945 BFGS: 129 17:02:26 -519.478042 550.2545 BFGS: 130 17:02:26 -520.401346 564.2005 BFGS: 131 17:02:26 -521.327693 588.9254 BFGS: 132 17:02:26 -522.256458 619.3208 BFGS: 133 17:02:26 -523.187698 654.8298 BFGS: 134 17:02:26 -524.117715 691.7440 BFGS: 135 17:02:26 -525.038979 721.3343 BFGS: 136 17:02:26 -525.951450 744.8453 BFGS: 137 17:02:27 -526.857720 771.6218 BFGS: 138 17:02:27 -527.760640 796.5931 BFGS: 139 17:02:27 -528.658119 805.7164 BFGS: 140 17:02:27 -529.548561 806.8066 BFGS: 141 17:02:27 -530.436176 816.2291 BFGS: 142 17:02:27 -531.321848 835.7277 BFGS: 143 17:02:27 -532.203316 840.2967 BFGS: 144 17:02:27 -533.076874 813.0617 BFGS: 145 17:02:27 -533.946999 773.4691 BFGS: 146 17:02:27 -534.817634 672.8936 BFGS: 147 17:02:27 -535.688726 388.2522 BFGS: 148 17:02:27 -536.552820 705.9697 BFGS: 149 17:02:27 -537.444022 1893.7753 BFGS: 150 17:02:27 -538.408977 2355.8635 BFGS: 151 17:02:27 -539.453938 1928.8224 BFGS: 152 17:02:27 -540.646800 777.1207 BFGS: 153 17:02:28 -541.816258 1405.6049 BFGS: 154 17:02:28 -543.089565 1301.3095 BFGS: 155 17:02:28 -544.150133 1277.9042 BFGS: 156 17:02:28 -545.051262 1334.8447 BFGS: 157 17:02:28 -545.932568 1431.7986 BFGS: 158 17:02:28 -546.910900 1352.2866 BFGS: 159 17:02:28 -547.863085 1048.7710 BFGS: 160 17:02:28 -549.006555 1269.9961 BFGS: 161 17:02:28 -550.165796 1184.8588 BFGS: 162 17:02:28 -551.061976 1214.2425 BFGS: 163 17:02:28 -551.986313 1220.8579 BFGS: 164 17:02:28 -552.914177 1221.4815 BFGS: 165 17:02:29 -553.901976 1212.5472 BFGS: 166 17:02:29 -554.891486 1168.0786 BFGS: 167 17:02:29 -555.897571 1051.3309 BFGS: 168 17:02:29 -556.864153 942.6953 BFGS: 169 17:02:29 -557.773339 900.0160 BFGS: 170 17:02:29 -558.646725 902.0855 BFGS: 171 17:02:29 -559.509534 927.3471 BFGS: 172 17:02:29 -560.371863 963.7163 BFGS: 173 17:02:29 -561.235370 1006.8098 BFGS: 174 17:02:29 -562.100094 1055.8356 BFGS: 175 17:02:29 -562.967338 1108.1891 BFGS: 176 17:02:29 -564.072430 1145.7140 BFGS: 177 17:02:30 -564.917330 1212.6488 BFGS: 178 17:02:30 -565.778732 1262.2390 BFGS: 179 17:02:30 -566.644087 1282.0061 BFGS: 180 17:02:30 -567.514110 1275.3394 BFGS: 181 17:02:30 -568.383455 1219.0951 BFGS: 182 17:02:30 -569.250750 1154.8506 BFGS: 183 17:02:30 -570.067505 896.9477 BFGS: 184 17:02:30 -570.814221 2692.8741 BFGS: 185 17:02:30 -571.705121 3644.3106 BFGS: 186 17:02:30 -572.657914 2257.8981 BFGS: 187 17:02:30 -573.642754 2363.5413 BFGS: 188 17:02:30 -574.567761 606.0294 BFGS: 189 17:02:31 -575.776986 2374.4185 BFGS: 190 17:02:31 -577.342045 2841.6503 BFGS: 191 17:02:31 -578.581900 2422.2057 BFGS: 192 17:02:31 -579.868152 2064.8615 BFGS: 193 17:02:31 -581.088525 1778.2886 BFGS: 194 17:02:31 -582.362251 1428.1209 BFGS: 195 17:02:31 -583.629972 1171.6400 BFGS: 196 17:02:31 -584.887084 980.2539 BFGS: 197 17:02:31 -586.149946 839.0919 BFGS: 198 17:02:31 -587.673893 713.7698 BFGS: 199 17:02:31 -589.137307 596.6425 BFGS: 200 17:02:31 -590.606513 507.2002 BFGS: 201 17:02:32 -591.977685 444.1118 BFGS: 202 17:02:32 -593.416501 396.4107 BFGS: 203 17:02:32 -595.431996 360.6445 BFGS: 204 17:02:32 -597.227668 336.2419 BFGS: 205 17:02:32 -599.347050 308.4595 BFGS: 206 17:02:32 -601.531806 288.7077 BFGS: 207 17:02:32 -603.527512 274.0113 BFGS: 208 17:02:32 -605.834726 258.1616 BFGS: 209 17:02:32 -608.190624 244.3815 BFGS: 210 17:02:32 -610.479868 233.4398 BFGS: 211 17:02:32 -612.908743 222.8583 BFGS: 212 17:02:33 -615.185151 213.1299 BFGS: 213 17:02:33 -617.204401 206.3104 BFGS: 214 17:02:33 -619.695683 198.3726 BFGS: 215 17:02:33 -622.189287 191.1096 BFGS: 216 17:02:33 -625.005596 185.5405 BFGS: 217 17:02:33 -627.571779 183.2009 BFGS: 218 17:02:33 -630.204517 183.0302 BFGS: 219 17:02:33 -632.730580 182.8568 BFGS: 220 17:02:33 -635.159347 182.4259 BFGS: 221 17:02:33 -637.768441 183.6164 BFGS: 222 17:02:33 -639.920546 184.9463 BFGS: 223 17:02:33 -642.196837 194.0942 BFGS: 224 17:02:34 -643.258454 230.0101 BFGS: 225 17:02:34 -646.452297 191.6093 BFGS: 226 17:02:34 -648.683754 186.3493 BFGS: 227 17:02:34 -650.984790 183.0735 BFGS: 228 17:02:34 -653.263037 180.4622 BFGS: 229 17:02:34 -655.525564 177.8898 BFGS: 230 17:02:34 -657.851434 175.0562 BFGS: 231 17:02:34 -660.250740 171.9844 BFGS: 232 17:02:34 -662.768251 168.7072 BFGS: 233 17:02:34 -665.442989 165.0459 BFGS: 234 17:02:34 -668.205388 160.7554 BFGS: 235 17:02:34 -671.020621 155.7986 BFGS: 236 17:02:35 -673.739526 150.5544 BFGS: 237 17:02:35 -676.204227 146.2431 BFGS: 238 17:02:35 -678.532345 142.1854 BFGS: 239 17:02:35 -680.794791 138.1072 BFGS: 240 17:02:35 -683.100870 133.9039 BFGS: 241 17:02:35 -685.936053 128.4188 BFGS: 242 17:02:35 -688.652811 122.5772 BFGS: 243 17:02:35 -691.130191 118.5745 BFGS: 244 17:02:35 -693.665977 114.5026 BFGS: 245 17:02:35 -696.214789 110.2755 BFGS: 246 17:02:36 -698.706405 105.8749 BFGS: 247 17:02:36 -701.198491 101.7185 BFGS: 248 17:02:36 -703.633831 97.7567 BFGS: 249 17:02:36 -706.129749 109.2051 BFGS: 250 17:02:36 -708.611060 131.4538 BFGS: 251 17:02:36 -711.111482 175.2744 BFGS: 252 17:02:36 -714.170489 81.8611 BFGS: 253 17:02:36 -718.073474 113.9620 BFGS: 254 17:02:36 -720.620983 167.3488 BFGS: 255 17:02:36 -723.254153 92.6686 BFGS: 256 17:02:36 -725.292225 69.3263 BFGS: 257 17:02:37 -727.520985 67.2865 BFGS: 258 17:02:37 -729.919241 65.1870 BFGS: 259 17:02:37 -732.062819 79.7892 BFGS: 260 17:02:37 -734.163914 64.9809 BFGS: 261 17:02:37 -736.713129 77.5713 BFGS: 262 17:02:37 -738.969966 87.7897 BFGS: 263 17:02:37 -741.261414 94.6069 BFGS: 264 17:02:37 -743.543970 99.6290 BFGS: 265 17:02:37 -745.943503 102.4820 BFGS: 266 17:02:37 -748.212706 103.4922 BFGS: 267 17:02:37 -747.946478 262.1063 BFGS: 268 17:02:37 -748.339825 259.8191 BFGS: 269 17:02:38 -752.146156 586.2483 BFGS: 270 17:02:38 -754.865205 565.7913 BFGS: 271 17:02:38 -758.869068 501.2321 BFGS: 272 17:02:38 -759.781941 868.7418 BFGS: 273 17:02:38 -762.788454 368.6267 BFGS: 274 17:02:38 -765.924724 348.7517 BFGS: 275 17:02:38 -770.162729 324.2225 BFGS: 276 17:02:38 -774.378864 299.8845 BFGS: 277 17:02:38 -778.675581 277.2504 BFGS: 278 17:02:38 -782.895061 256.1200 BFGS: 279 17:02:38 -787.280092 240.3829 BFGS: 280 17:02:38 -791.664201 228.1717 BFGS: 281 17:02:39 -795.986279 213.8330 BFGS: 282 17:02:39 -800.752582 203.8835 BFGS: 283 17:02:39 -805.403788 205.0640 BFGS: 284 17:02:39 -809.979560 209.3954 BFGS: 285 17:02:39 -813.693761 201.3183 BFGS: 286 17:02:39 -817.580086 199.8472 BFGS: 287 17:02:39 -821.512055 200.3540 BFGS: 288 17:02:39 -825.370449 196.7361 BFGS: 289 17:02:39 -829.412537 196.9178 BFGS: 290 17:02:39 -833.179943 195.6105 BFGS: 291 17:02:39 -836.826759 195.8043 BFGS: 292 17:02:40 -840.246115 194.6804 BFGS: 293 17:02:40 -843.448712 194.9626 BFGS: 294 17:02:40 -846.630298 195.0598 BFGS: 295 17:02:40 -849.823880 195.9170 BFGS: 296 17:02:40 -853.158003 198.3212 BFGS: 297 17:02:40 -856.809886 203.8476 BFGS: 298 17:02:40 -860.501466 232.9376 BFGS: 299 17:02:40 -862.803888 2670.9440 BFGS: 300 17:02:40 -865.707620 1327.8137 BFGS: 301 17:02:40 -868.729264 1538.7978 BFGS: 302 17:02:41 -872.280598 1847.2712 BFGS: 303 17:02:41 -875.096978 2676.1530 BFGS: 304 17:02:41 -877.869053 3121.4213 BFGS: 305 17:02:41 -881.442142 2532.3002 BFGS: 306 17:02:41 -884.461616 2422.3229 BFGS: 307 17:02:41 -887.286920 2237.1705 BFGS: 308 17:02:41 -891.063874 1539.9506 BFGS: 309 17:02:41 -894.033128 1380.8751 BFGS: 310 17:02:41 -896.987161 1227.7402 BFGS: 311 17:02:41 -899.856748 988.1228 BFGS: 312 17:02:41 -902.779349 853.5717 BFGS: 313 17:02:41 -905.589998 747.0418 BFGS: 314 17:02:42 -908.513157 678.0736 BFGS: 315 17:02:42 -911.422716 619.8454 BFGS: 316 17:02:42 -914.479727 570.9255 BFGS: 317 17:02:42 -916.835136 499.8280 BFGS: 318 17:02:42 -919.288631 429.4727 BFGS: 319 17:02:42 -921.944685 384.3153 BFGS: 320 17:02:42 -924.760763 346.3973 BFGS: 321 17:02:42 -927.616066 320.0317 BFGS: 322 17:02:42 -930.720815 297.1438 BFGS: 323 17:02:42 -933.646626 697.0119 BFGS: 324 17:02:43 -937.221392 654.4372 BFGS: 325 17:02:43 -940.179148 2493.8328 BFGS: 326 17:02:43 -944.075749 680.4806 BFGS: 327 17:02:43 -947.880553 433.2248 BFGS: 328 17:02:43 -951.325903 454.5468 BFGS: 329 17:02:43 -954.734441 383.7282 BFGS: 330 17:02:43 -957.511177 277.0934 BFGS: 331 17:02:44 -960.203171 219.4480 BFGS: 332 17:02:44 -962.995139 218.8176 BFGS: 333 17:02:44 -965.665407 218.6594 BFGS: 334 17:02:44 -972.280177 210.7331 BFGS: 335 17:02:44 -976.720335 205.2590 BFGS: 336 17:02:44 -981.163799 194.4796 BFGS: 337 17:02:44 -986.179854 296.6508 BFGS: 338 17:02:45 -991.129478 1013.5017 BFGS: 339 17:02:45 -995.371582 1606.8756 BFGS: 340 17:02:45 -998.663858 3794.8392 BFGS: 341 17:02:45 -1002.443282 3625.8449 BFGS: 342 17:02:45 -1006.754085 2268.0281 BFGS: 343 17:02:45 -1011.005279 2219.5361 BFGS: 344 17:02:45 -1015.590322 1350.9586 BFGS: 345 17:02:45 -1020.242610 2043.7058 BFGS: 346 17:02:46 -1025.144153 1691.2380 BFGS: 347 17:02:46 -1029.975138 1520.3398 BFGS: 348 17:02:46 -1034.566191 1410.7308 BFGS: 349 17:02:46 -1039.308107 1320.3074 BFGS: 350 17:02:46 -1043.554028 1262.9396 BFGS: 351 17:02:46 -1049.157134 1174.9102 BFGS: 352 17:02:46 -1054.607496 1078.1952 BFGS: 353 17:02:47 -1059.855810 1007.2815 BFGS: 354 17:02:47 -1065.352820 917.7841 BFGS: 355 17:02:47 -1070.956771 829.8255 BFGS: 356 17:02:47 -1077.531831 707.6673 BFGS: 357 17:02:47 -1084.132023 609.8173 BFGS: 358 17:02:47 -1090.772459 510.5281 BFGS: 359 17:02:47 -1097.336364 425.6516 BFGS: 360 17:02:47 -1103.611998 341.0012 BFGS: 361 17:02:48 -1109.527442 319.3975 BFGS: 362 17:02:48 -1114.418924 294.6614 BFGS: 363 17:02:48 -1120.547372 543.4130 BFGS: 364 17:02:48 -1128.574459 811.7075 BFGS: 365 17:02:48 -1135.358215 504.8639 BFGS: 366 17:02:48 -1143.084655 443.1255 BFGS: 367 17:02:48 -1148.248178 374.3749 BFGS: 368 17:02:49 -1151.709129 371.8863 BFGS: 369 17:02:49 -1161.867576 448.3879 BFGS: 370 17:02:49 -1172.741612 473.6642 BFGS: 371 17:02:49 -1184.900157 479.1307 BFGS: 372 17:02:49 -1195.492390 503.3990 BFGS: 373 17:02:49 -1204.801909 539.6698 BFGS: 374 17:02:49 -1214.028856 538.7560 BFGS: 375 17:02:50 -1222.903324 528.1052 BFGS: 376 17:02:50 -1231.823939 517.5306 BFGS: 377 17:02:50 -1241.001663 511.3221 BFGS: 378 17:02:50 -1250.244669 499.0020 BFGS: 379 17:02:50 -1259.033978 571.4980 BFGS: 380 17:02:50 -1267.228833 768.6172 BFGS: 381 17:02:50 -1275.117415 911.6592 BFGS: 382 17:02:50 -1283.066447 1043.9375 BFGS: 383 17:02:50 -1291.045394 1127.0828 BFGS: 384 17:02:50 -1299.149043 1152.8464 BFGS: 385 17:02:51 -1307.443206 1088.1495 BFGS: 386 17:02:51 -1316.217622 891.2983 BFGS: 387 17:02:51 -1325.009753 629.6186 BFGS: 388 17:02:51 -1333.769393 364.8324 BFGS: 389 17:02:51 -1342.347190 306.3089 BFGS: 390 17:02:51 -1351.213777 786.2290 BFGS: 391 17:02:51 -1359.674159 1154.4052 BFGS: 392 17:02:51 -1367.586910 1301.1490 BFGS: 393 17:02:51 -1376.738318 1231.7871 BFGS: 394 17:02:51 -1385.970008 1017.1946 BFGS: 395 17:02:51 -1394.316242 889.0146 BFGS: 396 17:02:52 -1403.148423 741.4583 BFGS: 397 17:02:52 -1411.737289 597.7372 BFGS: 398 17:02:52 -1420.098371 461.9506 BFGS: 399 17:02:52 -1428.228809 344.6169 BFGS: 400 17:02:52 -1438.160191 233.9699 BFGS: 401 17:02:52 -1447.529922 167.4961 BFGS: 402 17:02:52 -1456.662796 162.7205 BFGS: 403 17:02:52 -1465.224184 160.0554 BFGS: 404 17:02:52 -1471.677162 209.1854 BFGS: 405 17:02:52 -1479.099594 256.2332 BFGS: 406 17:02:53 -1486.828457 315.2180 BFGS: 407 17:02:53 -1493.943141 326.7462 BFGS: 408 17:02:53 -1500.625682 408.2787 BFGS: 409 17:02:53 -1507.198995 504.6678 BFGS: 410 17:02:53 -1513.403366 588.4005 BFGS: 411 17:02:53 -1519.733717 748.3782 BFGS: 412 17:02:53 -1525.925690 947.9584 BFGS: 413 17:02:53 -1531.752108 871.5832 BFGS: 414 17:02:53 -1536.887488 1071.6830 BFGS: 415 17:02:53 -1543.385986 1518.5201 BFGS: 416 17:02:53 -1550.227736 1542.8326 BFGS: 417 17:02:54 -1556.950642 1543.5736 BFGS: 418 17:02:54 -1563.703137 1523.9413 BFGS: 419 17:02:54 -1569.379211 1477.9694 BFGS: 420 17:02:54 -1577.116565 1305.0612 BFGS: 421 17:02:54 -1580.578851 1231.2814 BFGS: 422 17:02:54 -1586.537995 1173.8514 BFGS: 423 17:02:54 -1591.788228 1337.3772 BFGS: 424 17:02:54 -1599.226846 1495.1147 BFGS: 425 17:02:54 -1604.602701 1528.6442 BFGS: 426 17:02:54 -1613.157075 1604.4905 BFGS: 427 17:02:54 -1620.686573 1453.0272 BFGS: 428 17:02:55 -1631.605328 1290.1919 BFGS: 429 17:02:55 -1643.290247 596.3169 BFGS: 430 17:02:55 -1653.542698 917.4758 BFGS: 431 17:02:55 -1663.034418 1142.0145 BFGS: 432 17:02:55 -1671.096865 1236.5870 BFGS: 433 17:02:55 -1679.549322 1275.0479 BFGS: 434 17:02:55 -1686.819393 1266.6511 BFGS: 435 17:02:55 -1693.952735 1204.4748 BFGS: 436 17:02:55 -1701.479964 1140.5124 BFGS: 437 17:02:55 -1707.921633 1079.6392 BFGS: 438 17:02:56 -1714.584242 1042.4649 BFGS: 439 17:02:56 -1721.713332 1013.7634 BFGS: 440 17:02:56 -1725.977017 988.8218 BFGS: 441 17:02:56 -1726.289393 968.1183 BFGS: 442 17:02:56 -1731.741006 1062.5569 BFGS: 443 17:02:56 -1734.986780 890.6550 BFGS: 444 17:02:56 -1740.433373 864.3444 BFGS: 445 17:02:56 -1746.033657 839.4665 BFGS: 446 17:02:57 -1750.225149 820.3992 BFGS: 447 17:02:57 -1754.947550 807.9358 BFGS: 448 17:02:57 -1759.765355 806.0608 BFGS: 449 17:02:57 -1764.440488 800.9438 BFGS: 450 17:02:57 -1769.244494 792.7698 BFGS: 451 17:02:57 -1774.299735 789.8838 BFGS: 452 17:02:57 -1779.428712 795.3479 BFGS: 453 17:02:57 -1785.472417 797.4905 BFGS: 454 17:02:57 -1791.133636 811.1690 BFGS: 455 17:02:57 -1795.771271 829.1407 BFGS: 456 17:02:58 -1801.095626 839.7168 BFGS: 457 17:02:58 -1805.691294 837.2885 BFGS: 458 17:02:58 -1810.706594 831.5568 BFGS: 459 17:02:58 -1815.613120 825.8836 BFGS: 460 17:02:58 -1820.712607 823.0175 BFGS: 461 17:02:58 -1826.036139 820.4982 BFGS: 462 17:02:58 -1831.439436 829.4698 BFGS: 463 17:02:58 -1836.337548 1204.8685 BFGS: 464 17:02:58 -1841.683325 811.5755 BFGS: 465 17:02:58 -1846.576770 801.1296 BFGS: 466 17:02:58 -1851.615068 1315.0982 BFGS: 467 17:02:59 -1855.813598 3014.4639 BFGS: 468 17:02:59 -1859.483416 1151.9407 BFGS: 469 17:02:59 -1863.735571 1014.4667 BFGS: 470 17:02:59 -1867.996007 592.8965 BFGS: 471 17:02:59 -1871.941425 1185.7633 BFGS: 472 17:02:59 -1875.801497 629.3727 BFGS: 473 17:02:59 -1880.319732 732.0517 BFGS: 474 17:02:59 -1884.139479 654.6945 BFGS: 475 17:02:59 -1887.675425 723.1988 BFGS: 476 17:02:59 -1891.482433 953.5589 BFGS: 477 17:02:59 -1895.358924 872.0942 BFGS: 478 17:02:59 -1899.225285 903.3286 BFGS: 479 17:02:59 -1903.064143 716.0337 BFGS: 480 17:03:00 -1907.164298 897.3870 BFGS: 481 17:03:00 -1911.850589 1106.1347 BFGS: 482 17:03:00 -1916.543356 666.5785 BFGS: 483 17:03:00 -1921.037096 672.2028 BFGS: 484 17:03:00 -1925.577695 768.8197 BFGS: 485 17:03:00 -1930.134339 844.4745 BFGS: 486 17:03:00 -1934.765492 907.2115 BFGS: 487 17:03:00 -1939.417474 978.5792 BFGS: 488 17:03:00 -1944.390618 1166.1622 BFGS: 489 17:03:00 -1949.539959 1142.7087 BFGS: 490 17:03:00 -1954.375413 3899.9285 BFGS: 491 17:03:00 -1958.350453 1425.2948 BFGS: 492 17:03:00 -1965.222573 1462.0552 BFGS: 493 17:03:00 -1971.358218 7041.3468 BFGS: 494 17:03:00 -1980.326764 5129.5636 BFGS: 495 17:03:00 -1979.816483 1588.1779 BFGS: 496 17:03:00 -1987.807988 12142.7397 BFGS: 497 17:03:00 -1989.733195 1187.7421 BFGS: 498 17:03:01 -1990.734228 1319.6222 BFGS: 499 17:03:01 -1995.246149 1073.0342 BFGS: 500 17:03:01 -2005.503152 1428.8961 BFGS: 501 17:03:01 -2003.545205 884.5667 BFGS: 502 17:03:01 -2010.302398 912.3451 BFGS: 503 17:03:01 -2016.095864 591.2132 BFGS: 504 17:03:01 -2016.647054 609.4637 BFGS: 505 17:03:01 -2022.577301 886.1389 BFGS: 506 17:03:01 -2026.859151 893.4811 BFGS: 507 17:03:01 -2028.602098 712.0567 BFGS: 508 17:03:01 -2035.661034 597.6217 BFGS: 509 17:03:01 -2034.660049 548.1666 BFGS: 510 17:03:01 -2034.579175 581.8019 BFGS: 511 17:03:01 -2036.455373 802.1666 BFGS: 512 17:03:01 -2037.911534 699.9735 BFGS: 513 17:03:01 -2036.519450 682.7022 BFGS: 514 17:03:01 -2046.978493 650.6161 BFGS: 515 17:03:02 -2053.510111 524.4043 BFGS: 516 17:03:02 -2055.229644 609.2914 BFGS: 517 17:03:02 -2059.668847 605.8201 BFGS: 518 17:03:02 -2063.335183 988.9965 BFGS: 519 17:03:02 -2066.385228 1439.5295 BFGS: 520 17:03:02 -2069.018563 1722.2045 BFGS: 521 17:03:02 -2071.045384 1784.5713 BFGS: 522 17:03:02 -2070.019108 14880.2410 BFGS: 523 17:03:02 -2067.667474 11408.1429 BFGS: 524 17:03:02 -2066.801851 6931.6077 BFGS: 525 17:03:02 -2064.019376 2436.8807 BFGS: 526 17:03:02 -2070.007993 1771.2778 BFGS: 527 17:03:02 -2072.011790 1757.5655 BFGS: 528 17:03:02 -2072.688894 1464.5357 BFGS: 529 17:03:02 -2071.378797 1125.9876 BFGS: 530 17:03:02 -2072.840395 1530.5006 BFGS: 531 17:03:02 -2074.815749 537.9923 BFGS: 532 17:03:02 -2079.240413 768.8198 BFGS: 533 17:03:02 -2085.363139 1097.7682 BFGS: 534 17:03:03 -2090.041007 685.1502 BFGS: 535 17:03:03 -2093.841201 866.2815 BFGS: 536 17:03:03 -2096.930175 902.6166 BFGS: 537 17:03:03 -2098.756775 1062.9011 BFGS: 538 17:03:03 -2101.915486 1066.5183 BFGS: 539 17:03:03 -2104.664000 1135.7466 BFGS: 540 17:03:03 -2107.453747 970.4636 BFGS: 541 17:03:03 -2110.358232 1000.0078 BFGS: 542 17:03:03 -2113.277659 942.9916 BFGS: 543 17:03:03 -2116.053467 902.2994 BFGS: 544 17:03:03 -2118.861410 923.7266 BFGS: 545 17:03:03 -2121.852842 950.3817 BFGS: 546 17:03:03 -2125.062573 1032.9404 BFGS: 547 17:03:03 -2128.351328 1137.4855 BFGS: 548 17:03:03 -2131.588103 1272.5038 BFGS: 549 17:03:03 -2135.275965 1437.7554 BFGS: 550 17:03:03 -2137.253584 1642.6567 BFGS: 551 17:03:03 -2140.949193 1952.9520 BFGS: 552 17:03:04 -2144.622152 2606.8305 BFGS: 553 17:03:04 -2148.398806 3933.2186 BFGS: 554 17:03:04 -2151.985858 4773.2106 BFGS: 555 17:03:04 -2155.331212 3381.7918 BFGS: 556 17:03:04 -2158.222269 1364.6938 BFGS: 557 17:03:04 -2161.057613 5577.6290 BFGS: 558 17:03:04 -2160.837684 6026.2795 BFGS: 559 17:03:04 -2163.160976 6562.9973 BFGS: 560 17:03:04 -2166.035947 3099.0151 BFGS: 561 17:03:04 -2169.728447 2802.3271 BFGS: 562 17:03:04 -2172.511993 4398.0469 BFGS: 563 17:03:04 -2175.186250 4027.2801 BFGS: 564 17:03:04 -2177.760880 5400.5662 BFGS: 565 17:03:04 -2180.448831 5591.0009 BFGS: 566 17:03:04 -2183.361382 4332.3375 BFGS: 567 17:03:04 -2186.329484 4771.9858 BFGS: 568 17:03:04 -2188.940896 4346.3829 BFGS: 569 17:03:04 -2191.480122 4351.8322 BFGS: 570 17:03:05 -2193.869371 4061.2141 BFGS: 571 17:03:05 -2196.395039 3616.7532 BFGS: 572 17:03:05 -2198.788334 3333.0911 BFGS: 573 17:03:05 -2200.813998 3106.0852 BFGS: 574 17:03:05 -2202.459176 8989.8748 BFGS: 575 17:03:05 -2204.402038 10889.4601 BFGS: 576 17:03:05 -2206.372398 12046.1662 BFGS: 577 17:03:05 -2208.344279 11755.8993 BFGS: 578 17:03:05 -2209.863933 47328.0378 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=/mmfs1/scratch/bwaters2/bwaters/job-5c039490-7ce6-4b3c-b9ed-9bec32c0de7b-007-7b68d965-7859-4344-881f-553712041e22/TE_341249786752_001-and-MO_612732924171_002-1695337227/staged_job_files/repository/te/EquilibriumCrystalStructure_A7B4_aP110_2_35i_20i_OTi__TE_341249786752_001/] - [user=bwaters2] - [host=c007] - [PID=2151109] - [date=Thu Sep 21 17:03:11 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=/mmfs1/scratch/bwaters2/bwaters/job-5c039490-7ce6-4b3c-b9ed-9bec32c0de7b-007-7b68d965-7859-4344-881f-553712041e22/TE_341249786752_001-and-MO_612732924171_002-1695337227/staged_job_files/repository/te/EquilibriumCrystalStructure_A7B4_aP110_2_35i_20i_OTi__TE_341249786752_001/] - [user=bwaters2] - [host=c007] - [PID=2151109] - [date=Thu Sep 21 17:03:11 2023] - [aflow_anrl.cpp] EEEEE ----------------------------------------------------------------------------------------------------------------------------  No parameter sets in this group successfully added a property instance. Skipping this group.