element(s): ['O', 'Ti'] AFLOW prototype label: A17B9_aP52_2_17i_ac8i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6591', '1.2843385', '2.6567122', '96.2847', '90.0197', '108.5738', '0.3615821', '0.68002346', '0.40132321', '0.29533194', '0.045116968', '0.48060096', '0.066221815', '0.33004407', '0.45662691', '0.54209059', '0.39841224', '0.42747168', '0.64583124', '0.83171631', '0.0091079226', '0.8909419', '0.73477809', '0.35589214', '0.62130838', '0.054279426', '0.33407384', '0.12917941', '0.11872109', '0.30420624', '0.95708949', '0.38963679', '0.27089723', '0.1275087', '0.78614444', '0.034545846', '0.29025753', '0.51228433', '0.078185529', '0.77097439', '0.46664047', '0.10576376', '0.063649981', '0.13334298', '0.12407539', '0.54238557', '0.086758429', '0.15108719', '0.70833236', '0.81226684', '0.19232793', '0.18379744', '0.75821672', '0.21588686', '0.480777', '0.43776553', '0.24132981', '0.41318275', '0.29746164', '0.11471864', '0.41448817', '0.79962376', '0.11477432', '0.83237356', '0.097448401', '0.231047', '0.83908187', '0.60279637', '0.22657376', '0.26210513', '0.90785207', '0.34342242', '0.25062011', '0.39938984', '0.34095316', '0.70051341', '0.69106171', '0.45806461', '0.69548655', '0.1918108', '0.45975711'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.3615821 0.68002346 0.40132321] [0.29533194 0.04511697 0.48060096] [0.06622182 0.33004407 0.45662691] [0.54209059 0.39841224 0.42747168] [0.64583124 0.83171631 0.00910792] [0.8909419 0.73477809 0.35589214] [0.62130838 0.05427943 0.33407384] [0.12917941 0.11872109 0.30420624] [0.95708949 0.38963679 0.27089723] [0.1275087 0.78614444 0.03454585] [0.29025753 0.51228433 0.07818553] [0.77097439 0.46664047 0.10576376] [0.06364998 0.13334298 0.12407539] [0.54238557 0.08675843 0.15108719] [0.70833236 0.81226684 0.19232793] [0.18379744 0.75821672 0.21588686] [0.480777 0.43776553 0.24132981] [0. 0. 0. ] [0. 0.5 0. ] [0.41318275 0.29746164 0.11471864] [0.41448817 0.79962376 0.11477432] [0.83237356 0.0974484 0.231047 ] [0.83908187 0.60279637 0.22657376] [0.26210513 0.90785207 0.34342242] [0.25062011 0.39938984 0.34095316] [0.70051341 0.69106171 0.45806461] [0.69548655 0.1918108 0.45975711]] spacegroup = 2 cell = [[5.6591, 0, 0], [-2.3151098298565, 6.8896297226848, 0], [-0.0051693443510395, -1.7379922398035, 14.933805724338]] ========================================= Step Time Energy fmax BFGS: 0 13:47:22 -180.561896 82.4304 BFGS: 1 13:47:22 -212.130312 36.3141 BFGS: 2 13:47:23 -225.379835 34.3881 BFGS: 3 13:47:23 -233.459077 33.3202 BFGS: 4 13:47:23 -240.583193 32.2092 BFGS: 5 13:47:23 -247.357357 31.0939 BFGS: 6 13:47:23 -254.130541 30.0543 BFGS: 7 13:47:23 -261.075032 29.0200 BFGS: 8 13:47:23 -268.219865 27.8854 BFGS: 9 13:47:23 -275.592616 26.7448 BFGS: 10 13:47:24 -283.092940 25.5892 BFGS: 11 13:47:24 -290.664049 24.4374 BFGS: 12 13:47:24 -298.256676 23.3025 BFGS: 13 13:47:24 -305.836896 22.3200 BFGS: 14 13:47:24 -313.349521 21.8382 BFGS: 15 13:47:24 -320.770372 21.0022 BFGS: 16 13:47:25 -328.141502 20.7730 BFGS: 17 13:47:25 -335.460152 20.7443 BFGS: 18 13:47:25 -342.782928 20.6166 BFGS: 19 13:47:25 -350.141170 20.8015 BFGS: 20 13:47:25 -357.567911 21.2662 BFGS: 21 13:47:25 -365.041713 21.8277 BFGS: 22 13:47:25 -372.526076 21.4374 BFGS: 23 13:47:25 -379.579598 17.1742 BFGS: 24 13:47:25 -385.887391 13.0084 BFGS: 25 13:47:25 -391.879886 13.3376 BFGS: 26 13:47:25 -397.799200 13.2146 BFGS: 27 13:47:25 -403.752701 13.1274 BFGS: 28 13:47:26 -409.722235 13.0563 BFGS: 29 13:47:26 -415.711863 12.7236 BFGS: 30 13:47:26 -421.716096 12.3367 BFGS: 31 13:47:26 -427.698714 11.8663 BFGS: 32 13:47:26 -433.617296 11.4851 BFGS: 33 13:47:26 -439.505737 10.8170 BFGS: 34 13:47:26 -445.348070 10.3681 BFGS: 35 13:47:26 -451.129060 10.0134 BFGS: 36 13:47:26 -456.881432 9.5652 BFGS: 37 13:47:26 -462.443852 9.2313 BFGS: 38 13:47:26 -467.482409 9.0542 BFGS: 39 13:47:26 -472.366370 9.0449 BFGS: 40 13:47:26 -476.943732 9.3027 BFGS: 41 13:47:27 -481.439780 9.7733 BFGS: 42 13:47:27 -485.395910 10.5272 BFGS: 43 13:47:27 -488.868771 15.2820 BFGS: 44 13:47:27 -493.390676 8.5918 BFGS: 45 13:47:27 -497.505356 9.5487 BFGS: 46 13:47:27 -501.813446 9.6286 BFGS: 47 13:47:28 -505.818324 8.2763 BFGS: 48 13:47:28 -509.002216 8.4704 BFGS: 49 13:47:28 -512.266531 9.2875 BFGS: 50 13:47:28 -515.503266 13.0624 BFGS: 51 13:47:28 -518.744096 16.4167 BFGS: 52 13:47:28 -521.420967 17.9282 BFGS: 53 13:47:28 -523.949207 18.6456 BFGS: 54 13:47:29 -526.458311 19.3297 BFGS: 55 13:47:29 -528.934021 18.5287 BFGS: 56 13:47:29 -531.294218 17.3940 BFGS: 57 13:47:29 -533.791033 19.7297 BFGS: 58 13:47:30 -536.268679 24.1151 BFGS: 59 13:47:30 -538.692264 27.7433 BFGS: 60 13:47:31 -541.019229 31.5083 BFGS: 61 13:47:31 -543.313824 33.0263 BFGS: 62 13:47:31 -545.576055 32.1865 BFGS: 63 13:47:32 -547.944141 30.8109 BFGS: 64 13:47:32 -550.375332 29.0666 BFGS: 65 13:47:33 -552.849734 28.3250 BFGS: 66 13:47:33 -555.675136 26.0394 BFGS: 67 13:47:33 -558.653817 29.3629 BFGS: 68 13:47:34 -562.031268 30.2780 BFGS: 69 13:47:34 -565.090880 35.3308 BFGS: 70 13:47:35 -567.767894 33.1447 BFGS: 71 13:47:35 -570.362860 27.5503 BFGS: 72 13:47:35 -574.168008 21.7978 BFGS: 73 13:47:35 -577.778526 19.9315 BFGS: 74 13:47:36 -581.600399 17.5254 BFGS: 75 13:47:36 -585.241720 20.1541 BFGS: 76 13:47:36 -588.803580 21.9172 BFGS: 77 13:47:37 -592.216416 21.8215 BFGS: 78 13:47:37 -595.330392 21.3538 BFGS: 79 13:47:38 -597.894793 21.1915 BFGS: 80 13:47:38 -600.491881 20.3321 BFGS: 81 13:47:38 -602.855479 18.5994 BFGS: 82 13:47:39 -605.066329 17.7632 BFGS: 83 13:47:40 -607.678495 17.6526 BFGS: 84 13:47:41 -610.852554 17.3402 BFGS: 85 13:47:41 -614.020698 17.2769 BFGS: 86 13:47:42 -617.422546 17.2119 BFGS: 87 13:47:43 -620.996903 17.7765 BFGS: 88 13:47:43 -624.307098 18.1288 BFGS: 89 13:47:44 -627.350684 18.7141 BFGS: 90 13:47:44 -629.741723 19.2464 BFGS: 91 13:47:44 -631.937220 19.7763 BFGS: 92 13:47:45 -633.957173 20.3447 BFGS: 93 13:47:45 -635.831765 22.0531 BFGS: 94 13:47:45 -637.694587 22.6006 BFGS: 95 13:47:46 -639.540691 23.4415 BFGS: 96 13:47:46 -641.531446 23.6068 BFGS: 97 13:47:46 -643.828129 23.3951 BFGS: 98 13:47:47 -646.701369 22.4141 BFGS: 99 13:47:47 -649.457932 22.0116 BFGS: 100 13:47:47 -652.157752 22.3011 BFGS: 101 13:47:47 -654.883826 22.4275 BFGS: 102 13:47:47 -657.615278 22.7912 BFGS: 103 13:47:47 -660.336018 23.2644 BFGS: 104 13:47:47 -663.007309 23.6343 BFGS: 105 13:47:47 -665.543091 23.7700 BFGS: 106 13:47:47 -667.801128 23.0070 BFGS: 107 13:47:47 -669.777674 21.6176 BFGS: 108 13:47:47 -671.462027 19.8914 BFGS: 109 13:47:48 -673.159630 18.5586 BFGS: 110 13:47:48 -674.804824 18.4475 BFGS: 111 13:47:49 -676.513052 18.6228 BFGS: 112 13:47:49 -678.277723 18.8079 BFGS: 113 13:47:49 -680.059335 18.9689 BFGS: 114 13:47:50 -682.018824 19.2280 BFGS: 115 13:47:51 -684.225193 19.2233 BFGS: 116 13:47:51 -685.748441 20.6670 BFGS: 117 13:47:52 -689.187445 19.2963 BFGS: 118 13:47:52 -692.833061 19.1438 BFGS: 119 13:47:53 -695.763968 19.5091 BFGS: 120 13:47:53 -698.737802 19.1925 BFGS: 121 13:47:53 -700.500507 18.4152 BFGS: 122 13:47:54 -702.532214 18.3265 BFGS: 123 13:47:54 -704.581095 17.8033 BFGS: 124 13:47:55 -706.378626 17.1145 BFGS: 125 13:47:56 -708.101085 16.6171 BFGS: 126 13:47:56 -709.843937 16.0205 BFGS: 127 13:47:57 -711.438233 15.4547 BFGS: 128 13:47:57 -713.085077 14.9422 BFGS: 129 13:47:57 -714.683226 14.3555 BFGS: 130 13:47:58 -716.272603 13.8819 BFGS: 131 13:47:58 -717.867850 13.2537 BFGS: 132 13:47:58 -719.433998 12.8381 BFGS: 133 13:47:59 -720.999288 12.6433 BFGS: 134 13:47:59 -722.564357 12.4674 BFGS: 135 13:48:00 -724.094362 12.4759 BFGS: 136 13:48:00 -725.614767 12.3863 BFGS: 137 13:48:01 -727.100559 12.3391 BFGS: 138 13:48:01 -728.579578 12.3253 BFGS: 139 13:48:02 -730.052395 12.1992 BFGS: 140 13:48:03 -731.512921 12.2290 BFGS: 141 13:48:04 -732.968532 12.0583 BFGS: 142 13:48:04 -734.407952 11.9874 BFGS: 143 13:48:04 -735.866454 11.8328 BFGS: 144 13:48:04 -737.326267 11.6450 BFGS: 145 13:48:05 -738.780524 11.4472 BFGS: 146 13:48:05 -740.214484 11.5319 BFGS: 147 13:48:05 -741.616097 12.8699 BFGS: 148 13:48:06 -742.954616 13.9955 BFGS: 149 13:48:07 -744.203507 14.8446 BFGS: 150 13:48:08 -745.371004 15.1398 BFGS: 151 13:48:08 -746.471216 15.3559 BFGS: 152 13:48:09 -747.549471 15.2523 BFGS: 153 13:48:10 -748.588173 15.3732 BFGS: 154 13:48:11 -749.645982 15.3182 BFGS: 155 13:48:11 -750.691295 15.3799 BFGS: 156 13:48:11 -751.754410 15.4144 BFGS: 157 13:48:11 -752.807929 15.4183 BFGS: 158 13:48:11 -753.760154 15.3352 BFGS: 159 13:48:11 -754.724629 15.1854 BFGS: 160 13:48:12 -755.674290 15.0873 BFGS: 161 13:48:12 -756.648597 15.0234 BFGS: 162 13:48:12 -757.639502 14.9347 BFGS: 163 13:48:12 -758.625578 14.9199 BFGS: 164 13:48:12 -759.640708 14.8121 BFGS: 165 13:48:12 -760.643883 14.8103 BFGS: 166 13:48:12 -761.676231 14.7045 BFGS: 167 13:48:12 -762.705830 14.6773 BFGS: 168 13:48:12 -763.759743 14.5818 BFGS: 169 13:48:12 -764.821663 14.5225 BFGS: 170 13:48:13 -765.898245 14.4175 BFGS: 171 13:48:13 -766.977007 14.3139 BFGS: 172 13:48:13 -768.055549 14.1584 BFGS: 173 13:48:13 -769.133325 13.9753 BFGS: 174 13:48:13 -770.211761 13.7546 BFGS: 175 13:48:13 -771.290190 13.5189 BFGS: 176 13:48:13 -772.364605 13.2696 BFGS: 177 13:48:13 -773.401756 12.9937 BFGS: 178 13:48:14 -774.450156 12.7065 BFGS: 179 13:48:14 -775.479745 12.4303 BFGS: 180 13:48:14 -776.477232 12.1592 BFGS: 181 13:48:14 -777.407444 11.9808 BFGS: 182 13:48:14 -778.267253 11.7945 BFGS: 183 13:48:14 -779.079599 11.6221 BFGS: 184 13:48:14 -779.899761 11.3977 BFGS: 185 13:48:15 -780.719331 11.2934 BFGS: 186 13:48:15 -781.575651 11.1470 BFGS: 187 13:48:15 -782.443253 11.1420 BFGS: 188 13:48:15 -783.342728 11.1362 BFGS: 189 13:48:15 -784.260216 11.2202 BFGS: 190 13:48:15 -785.196411 11.3349 BFGS: 191 13:48:15 -786.151685 11.4962 BFGS: 192 13:48:15 -787.126562 11.6883 BFGS: 193 13:48:15 -788.156340 11.8966 BFGS: 194 13:48:15 -789.312716 12.0908 BFGS: 195 13:48:15 -790.383057 12.0051 BFGS: 196 13:48:16 -791.407218 12.0111 BFGS: 197 13:48:16 -792.393390 11.9058 BFGS: 198 13:48:16 -793.348178 11.6451 BFGS: 199 13:48:17 -794.271302 11.2400 BFGS: 200 13:48:17 -795.168519 10.6984 BFGS: 201 13:48:18 -796.041231 10.0994 BFGS: 202 13:48:18 -796.898074 9.4523 BFGS: 203 13:48:18 -797.738525 8.8397 BFGS: 204 13:48:19 -798.571245 8.7587 BFGS: 205 13:48:19 -799.394138 8.6278 BFGS: 206 13:48:20 -800.211542 8.5400 BFGS: 207 13:48:20 -801.025974 8.4492 BFGS: 208 13:48:21 -801.832416 8.3311 BFGS: 209 13:48:22 -802.641577 8.2809 BFGS: 210 13:48:22 -803.442756 8.2489 BFGS: 211 13:48:23 -804.245389 8.4075 BFGS: 212 13:48:23 -805.044703 8.5889 BFGS: 213 13:48:24 -805.843205 8.7577 BFGS: 214 13:48:24 -806.640637 8.9385 BFGS: 215 13:48:25 -807.436828 9.1178 BFGS: 216 13:48:25 -808.232286 9.3020 BFGS: 217 13:48:26 -809.026408 9.4876 BFGS: 218 13:48:27 -809.819620 9.6786 BFGS: 219 13:48:28 -810.611749 9.8707 BFGS: 220 13:48:29 -811.402980 10.0685 BFGS: 221 13:48:30 -812.192483 10.2670 BFGS: 222 13:48:30 -812.980754 10.4696 BFGS: 223 13:48:31 -813.766616 10.6733 BFGS: 224 13:48:32 -814.552027 10.8773 BFGS: 225 13:48:32 -815.332314 11.0868 BFGS: 226 13:48:33 -816.113186 11.2854 BFGS: 227 13:48:33 -816.887041 11.4951 BFGS: 228 13:48:34 -817.659694 11.6896 BFGS: 229 13:48:34 -818.425244 11.8869 BFGS: 230 13:48:35 -819.186805 12.0675 BFGS: 231 13:48:35 -819.941168 12.2440 BFGS: 232 13:48:36 -820.689710 12.4015 BFGS: 233 13:48:36 -821.431181 12.5523 BFGS: 234 13:48:37 -822.167218 12.6823 BFGS: 235 13:48:37 -822.897351 12.8076 BFGS: 236 13:48:38 -823.623894 12.9143 BFGS: 237 13:48:38 -824.346870 13.1205 BFGS: 238 13:48:39 -825.069013 13.4303 BFGS: 239 13:48:39 -825.789534 13.7572 BFGS: 240 13:48:40 -826.512184 14.0616 BFGS: 241 13:48:40 -827.234747 14.4027 BFGS: 242 13:48:41 -827.960683 14.7079 BFGS: 243 13:48:42 -828.687599 15.0390 BFGS: 244 13:48:43 -829.417728 15.3356 BFGS: 245 13:48:44 -830.149809 15.6294 BFGS: 246 13:48:45 -830.884225 15.9431 BFGS: 247 13:48:46 -831.620431 16.2652 BFGS: 248 13:48:47 -832.358521 16.5762 BFGS: 249 13:48:48 -833.097796 16.8700 BFGS: 250 13:48:49 -833.838069 17.1530 BFGS: 251 13:48:50 -834.579019 17.4145 BFGS: 252 13:48:51 -835.319822 17.6590 BFGS: 253 13:48:52 -836.060609 17.8722 BFGS: 254 13:48:53 -836.800525 18.0764 BFGS: 255 13:48:53 -837.540886 18.2500 BFGS: 256 13:48:54 -838.280743 18.4276 BFGS: 257 13:48:55 -839.022192 18.7498 BFGS: 258 13:48:55 -839.764177 19.0573 BFGS: 259 13:48:56 -840.508404 19.3787 BFGS: 260 13:48:57 -841.254355 19.6946 BFGS: 261 13:48:57 -842.002352 20.0244 BFGS: 262 13:48:59 -842.752383 20.3405 BFGS: 263 13:49:00 -843.503664 20.6725 BFGS: 264 13:49:00 -844.256722 20.9832 BFGS: 265 13:49:01 -845.009363 21.3158 BFGS: 266 13:49:01 -845.763062 21.5994 BFGS: 267 13:49:02 -846.513222 21.9174 BFGS: 268 13:49:02 -847.264084 22.1406 BFGS: 269 13:49:03 -848.007005 22.4045 BFGS: 270 13:49:04 -848.752183 22.5485 BFGS: 271 13:49:05 -849.489802 22.7019 BFGS: 272 13:49:05 -850.233175 22.7721 BFGS: 273 13:49:06 -850.976804 22.8074 BFGS: 274 13:49:07 -851.729256 22.8318 BFGS: 275 13:49:07 -852.489326 22.7969 BFGS: 276 13:49:07 -853.257596 22.7976 BFGS: 277 13:49:08 -854.035082 22.7550 BFGS: 278 13:49:08 -854.817583 22.7334 BFGS: 279 13:49:08 -855.606450 22.6918 BFGS: 280 13:49:08 -856.398224 22.6497 BFGS: 281 13:49:08 -857.194350 22.6004 BFGS: 282 13:49:08 -857.991634 22.5211 BFGS: 283 13:49:08 -858.792604 22.4556 BFGS: 284 13:49:08 -859.594289 22.3226 BFGS: 285 13:49:08 -860.400602 22.2375 BFGS: 286 13:49:08 -861.208926 22.0499 BFGS: 287 13:49:08 -862.023130 21.9491 BFGS: 288 13:49:08 -862.840708 21.7182 BFGS: 289 13:49:08 -863.663653 21.6056 BFGS: 290 13:49:08 -864.489724 21.4042 BFGS: 291 13:49:08 -865.318061 21.5153 BFGS: 292 13:49:09 -866.148213 21.6069 BFGS: 293 13:49:09 -866.976116 21.5999 BFGS: 294 13:49:09 -867.805006 21.5672 BFGS: 295 13:49:09 -868.631627 21.4177 BFGS: 296 13:49:09 -869.463307 21.2037 BFGS: 297 13:49:09 -870.300251 20.9891 BFGS: 298 13:49:09 -871.146896 20.6324 BFGS: 299 13:49:09 -872.006264 20.4556 BFGS: 300 13:49:09 -872.876649 20.0126 BFGS: 301 13:49:09 -873.763524 19.9268 BFGS: 302 13:49:09 -874.660228 19.4570 BFGS: 303 13:49:09 -875.573233 19.4491 BFGS: 304 13:49:10 -876.494955 18.9808 BFGS: 305 13:49:10 -877.429507 19.0070 BFGS: 306 13:49:10 -878.371288 18.5698 BFGS: 307 13:49:11 -879.318703 18.5697 BFGS: 308 13:49:12 -880.269431 18.1224 BFGS: 309 13:49:13 -881.213632 18.1405 BFGS: 310 13:49:14 -882.161843 18.1286 BFGS: 311 13:49:15 -883.099625 18.0867 BFGS: 312 13:49:16 -884.054488 17.9996 BFGS: 313 13:49:16 -884.996642 17.8888 BFGS: 314 13:49:17 -885.956334 17.7639 BFGS: 315 13:49:17 -886.900527 17.5948 BFGS: 316 13:49:17 -887.855806 17.4489 BFGS: 317 13:49:18 -888.800738 17.2333 BFGS: 318 13:49:18 -889.754444 17.0789 BFGS: 319 13:49:19 -890.703885 16.8309 BFGS: 320 13:49:20 -891.663961 16.6702 BFGS: 321 13:49:21 -892.626672 16.4178 BFGS: 322 13:49:22 -893.604211 16.2458 BFGS: 323 13:49:23 -894.594353 16.0062 BFGS: 324 13:49:24 -895.603485 15.8311 BFGS: 325 13:49:25 -896.634595 15.6176 BFGS: 326 13:49:25 -897.687471 15.4550 BFGS: 327 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0.6626 BFGS: 983 13:52:31 -985.584016 0.6557 BFGS: 984 13:52:31 -985.587300 0.6463 BFGS: 985 13:52:31 -985.590581 0.6370 BFGS: 986 13:52:31 -985.593842 0.6281 BFGS: 987 13:52:31 -985.597074 0.6189 BFGS: 988 13:52:31 -985.600304 0.6094 BFGS: 989 13:52:31 -985.603515 0.6000 BFGS: 990 13:52:31 -985.606711 0.5890 BFGS: 991 13:52:32 -985.609862 0.5806 BFGS: 992 13:52:32 -985.613005 0.5712 BFGS: 993 13:52:32 -985.616125 0.5614 BFGS: 994 13:52:32 -985.619214 0.5515 BFGS: 995 13:52:33 -985.622289 0.5428 BFGS: 996 13:52:33 -985.625329 0.5320 BFGS: 997 13:52:33 -985.628355 0.5218 BFGS: 998 13:52:34 -985.631334 0.5116 BFGS: 999 13:52:34 -985.634294 0.5013 BFGS: 1000 13:52:34 -985.637221 0.4905 BFGS: 1001 13:52:35 -985.640114 0.4797 BFGS: 1002 13:52:35 -985.642969 0.4688 BFGS: 1003 13:52:35 -985.645787 0.4579 BFGS: 1004 13:52:36 -985.648563 0.4468 BFGS: 1005 13:52:36 -985.651298 0.4357 BFGS: 1006 13:52:36 -985.653986 0.4246 BFGS: 1007 13:52:36 -985.656634 0.4140 BFGS: 1008 13:52:37 -985.659237 0.4024 BFGS: 1009 13:52:37 -985.661794 0.3910 BFGS: 1010 13:52:37 -985.664280 0.3819 BFGS: 1011 13:52:37 -985.666740 0.3727 BFGS: 1012 13:52:38 -985.669140 0.3637 BFGS: 1013 13:52:38 -985.671501 0.3545 BFGS: 1014 13:52:38 -985.673808 0.3444 BFGS: 1015 13:52:38 -985.676063 0.3349 BFGS: 1016 13:52:39 -985.678262 0.3247 BFGS: 1017 13:52:39 -985.680401 0.3155 BFGS: 1018 13:52:39 -985.682485 0.3052 BFGS: 1019 13:52:39 -985.684500 0.2963 BFGS: 1020 13:52:40 -985.686460 0.2881 BFGS: 1021 13:52:40 -985.688365 0.2787 BFGS: 1022 13:52:40 -985.690198 0.2701 BFGS: 1023 13:52:40 -985.691968 0.2607 BFGS: 1024 13:52:40 -985.693667 0.2512 BFGS: 1025 13:52:40 -985.695298 0.2412 BFGS: 1026 13:52:40 -985.696853 0.2312 BFGS: 1027 13:52:41 -985.698338 0.2208 BFGS: 1028 13:52:41 -985.699745 0.2108 BFGS: 1029 13:52:41 -985.701080 0.1996 BFGS: 1030 13:52:41 -985.702329 0.1892 BFGS: 1031 13:52:41 -985.703509 0.1779 BFGS: 1032 13:52:41 -985.704589 0.1706 BFGS: 1033 13:52:42 -985.705621 0.1587 BFGS: 1034 13:52:42 -985.706570 0.1467 BFGS: 1035 13:52:42 -985.707446 0.1351 BFGS: 1036 13:52:42 -985.708230 0.1226 BFGS: 1037 13:52:43 -985.708932 0.1093 BFGS: 1038 13:52:43 -985.709553 0.0954 BFGS: 1039 13:52:43 -985.710069 0.0822 BFGS: 1040 13:52:44 -985.710499 0.0678 BFGS: 1041 13:52:44 -985.710831 0.0535 BFGS: 1042 13:52:44 -985.711063 0.0461 BFGS: 1043 13:52:44 -985.711194 0.0355 BFGS: 1044 13:52:45 -985.711224 0.0277 BFGS: 1045 13:52:45 -985.711239 0.0219 BFGS: 1046 13:52:45 -985.711264 0.0074 BFGS: 1047 13:52:46 -985.711273 0.0047 BFGS: 1048 13:52:46 -985.711275 0.0034 BFGS: 1049 13:52:46 -985.711275 0.0026 BFGS: 1050 13:52:47 -985.711275 0.0019 BFGS: 1051 13:52:47 -985.711275 0.0013 BFGS: 1052 13:52:47 -985.711275 0.0010 BFGS: 1053 13:52:47 -985.711275 0.0006 BFGS: 1054 13:52:48 -985.711275 0.0004 BFGS: 1055 13:52:48 -985.711275 0.0004 BFGS: 1056 13:52:48 -985.711275 0.0002 BFGS: 1057 13:52:49 -985.711275 0.0001 BFGS: 1058 13:52:49 -985.711275 0.0001 BFGS: 1059 13:52:49 -985.711275 0.0000 BFGS: 1060 13:52:50 -985.711275 0.0000 BFGS: 1061 13:52:50 -985.711275 0.0000 BFGS: 1062 13:52:50 -985.711275 0.0000 BFGS: 1063 13:52:50 -985.711275 0.0000 BFGS: 1064 13:52:50 -985.711275 0.0000 BFGS: 1065 13:52:50 -985.711275 0.0000 BFGS: 1066 13:52:51 -985.711275 0.0000 BFGS: 1067 13:52:51 -985.711275 0.0000 BFGS: 1068 13:52:51 -985.711275 0.0000 BFGS: 1069 13:52:51 -985.711275 0.0000 BFGS: 1070 13:52:51 -985.711275 0.0000 BFGS: 1071 13:52:51 -985.711275 0.0000 BFGS: 1072 13:52:52 -985.711275 0.0000 BFGS: 1073 13:52:52 -985.711275 0.0000 BFGS: 1074 13:52:52 -985.711275 0.0000 BFGS: 1075 13:52:52 -985.711275 0.0000 BFGS: 1076 13:52:52 -985.711275 0.0000 BFGS: 1077 13:52:52 -985.711275 0.0000 BFGS: 1078 13:52:52 -985.711275 0.0000 BFGS: 1079 13:52:52 -985.711275 0.0000 BFGS: 1080 13:52:53 -985.711275 0.0000 BFGS: 1081 13:52:53 -985.711275 0.0000 BFGS: 1082 13:52:53 -985.711275 0.0000 BFGS: 1083 13:52:53 -985.711275 0.0000 BFGS: 1084 13:52:54 -985.711275 0.0000 BFGS: 1085 13:52:54 -985.711275 0.0000 BFGS: 1086 13:52:54 -985.711275 0.0000 BFGS: 1087 13:52:54 -985.711275 0.0000 BFGS: 1088 13:52:55 -985.711275 0.0000 BFGS: 1089 13:52:55 -985.711275 0.0000 BFGS: 1090 13:52:55 -985.711275 0.0000 BFGS: 1091 13:52:56 -985.711275 0.0000 Minimization converged after 1091 steps. Maximum force component: 6.503698371518319e-09 eV/Angstrom Maximum stress component: 4.09194928963863e-11 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[5.06741681e-01 6.01763860e-02 4.57771053e-01] [4.93258319e-01 9.39823614e-01 5.42228947e-01] [3.73331438e-01 1.66698638e-01 4.04723432e-01] [6.26668562e-01 8.33301362e-01 5.95276568e-01] [9.06397328e-01 5.17336193e-01 4.74670637e-01] [9.36026718e-02 4.82663807e-01 5.25329363e-01] [6.07514075e-01 2.63712676e-01 4.09254599e-01] [3.92485925e-01 7.36287324e-01 5.90745401e-01] [5.53657494e-01 8.81082096e-01 9.74646490e-01] [4.46342506e-01 1.18917904e-01 2.53535097e-02] [6.98410740e-01 8.53088154e-02 3.86651409e-01] [3.01589260e-01 9.14691185e-01 6.13348591e-01] [5.73434908e-01 1.83523539e-01 3.30076563e-01] [4.26565092e-01 8.16476461e-01 6.69923437e-01] [8.11791427e-01 2.85320328e-01 3.41416043e-01] [1.88208573e-01 7.14679672e-01 6.58583957e-01] [8.00583613e-01 4.35620517e-01 4.03004682e-01] [1.99416387e-01 5.64379483e-01 5.96995318e-01] [3.49617777e-01 9.04950581e-01 3.28182184e-02] [6.50382223e-01 9.50494188e-02 9.67181782e-01] [3.83286480e-01 2.36627698e-01 9.54289760e-01] [6.16713520e-01 7.63372302e-01 4.57102405e-02] [6.14635985e-01 2.98443404e-01 9.73058854e-01] [3.85364015e-01 7.01556596e-01 2.69411461e-02] [6.81395075e-01 1.87092810e-01 4.33899222e-02] [3.18604925e-01 8.12907190e-01 9.56610078e-01] [5.83191944e-01 9.72054723e-01 5.04374055e-02] [4.16808056e-01 2.79452771e-02 9.49562594e-01] [6.56841755e-01 9.79140855e-01 3.16676330e-01] [3.43158245e-01 2.08591448e-02 6.83323670e-01] [4.56906174e-01 9.90398733e-01 3.79696281e-01] [5.43093826e-01 9.60126747e-03 6.20303719e-01] [4.32960376e-01 8.41314222e-01 3.21773016e-01] [5.67039624e-01 1.58685778e-01 6.78226984e-01] [1.00000000e+00 1.00000000e+00 0.00000000e+00] [8.05750984e-16 5.00000000e-01 2.31442900e-17] [3.92645767e-01 3.77086488e-01 1.09442347e-01] [6.07354233e-01 6.22913512e-01 8.90557653e-01] [3.38717764e-01 7.98543661e-01 1.78489309e-01] [6.61282236e-01 2.01456339e-01 8.21510691e-01] [7.91183320e-01 1.70603050e-01 1.80743187e-01] [2.08816680e-01 8.29396950e-01 8.19256813e-01] [7.69178449e-01 6.04099955e-01 2.56532603e-01] [2.30821551e-01 3.95900045e-01 7.43467397e-01] [1.00059133e-01 4.09015454e-02 3.13771175e-01] [8.99940867e-01 9.59098455e-01 6.86228825e-01] [2.27088125e-01 4.85009278e-01 3.60496398e-01] [7.72911875e-01 5.14990722e-01 6.39503602e-01] [6.30219988e-01 7.22837203e-01 4.46736418e-01] [3.69780012e-01 2.77162797e-01 5.53263582e-01] [8.63697695e-01 1.67732784e-01 5.06077868e-01] [1.36302305e-01 8.32267216e-01 4.93922132e-01]] cellpar = Cell([[5.235919752149841, 0.73363912687272, -0.3308354176410827], [-1.8698414620237955, 5.642710452789871, 1.270040871751901], [3.379625737975166, -0.3890903177893466, 14.009062110711701]]) forces = [[ 1.44823922e-09 -2.25343555e-09 2.38475212e-10] [-1.44823922e-09 2.25343555e-09 -2.38475212e-10] [ 5.37491643e-10 -4.21261442e-10 -3.82379847e-10] [-5.37491643e-10 4.21261442e-10 3.82379847e-10] [-2.50518586e-09 9.47477539e-10 -1.68128861e-09] [ 2.50518586e-09 -9.47477539e-10 1.68128861e-09] [ 4.44796094e-09 9.19756755e-10 -7.84845446e-10] [-4.44796094e-09 -9.19756755e-10 7.84845446e-10] [-6.50369837e-09 5.40998296e-09 6.17731405e-09] [ 6.50369837e-09 -5.40998296e-09 -6.17731405e-09] [-5.64338716e-10 -5.91963319e-11 4.79394437e-10] [ 5.64338716e-10 5.91963319e-11 -4.79394437e-10] [-4.41975947e-09 -1.12947956e-09 -6.16570454e-10] [ 4.41975947e-09 1.12947956e-09 6.16570454e-10] [ 3.16566560e-09 -1.32762121e-09 -3.03534074e-10] [-3.16566560e-09 1.32762121e-09 3.03534074e-10] [-3.77984189e-09 -1.81392804e-09 -5.88933940e-10] [ 3.77984189e-09 1.81392804e-09 5.88933940e-10] [ 1.25262208e-09 -2.80641384e-10 -1.59062177e-09] [-1.25262208e-09 2.80641384e-10 1.59062177e-09] [-8.83778062e-10 5.04699105e-10 1.12347221e-09] [ 8.83778062e-10 -5.04699105e-10 -1.12347221e-09] [ 4.18047110e-09 2.53104109e-09 -1.39698814e-09] [-4.18047110e-09 -2.53104109e-09 1.39698814e-09] [-1.32322395e-09 1.85323198e-10 -5.55803038e-10] [ 1.32322395e-09 -1.85323198e-10 5.55803038e-10] [ 9.75078213e-10 -2.72518159e-09 -6.24407220e-10] [-9.75078213e-10 2.72518159e-09 6.24407220e-10] [-2.33820996e-09 -1.92836851e-09 2.66331500e-09] [ 2.33820996e-09 1.92836851e-09 -2.66331500e-09] [-1.20414862e-11 -1.34046387e-09 -1.63588378e-09] [ 1.20414862e-11 1.34046387e-09 1.63588378e-09] [ 2.22756384e-09 1.69150394e-09 -2.15400454e-10] [-2.22756384e-09 -1.69150394e-09 2.15400454e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.43275553e-11 -1.39278263e-10 9.45536550e-10] [ 3.43275553e-11 1.39278263e-10 -9.45536550e-10] [ 7.80930491e-10 1.75237801e-09 -1.68147090e-09] [-7.80930491e-10 -1.75237801e-09 1.68147090e-09] [-7.45855474e-10 -2.40339283e-09 -6.83772354e-10] [ 7.45855474e-10 2.40339283e-09 6.83772354e-10] [-3.60197571e-10 2.76737465e-10 2.00384240e-10] [ 3.60197571e-10 -2.76737465e-10 -2.00384240e-10] [-1.80814319e-10 -1.34012859e-09 1.36805143e-09] [ 1.80814319e-10 1.34012859e-09 -1.36805143e-09] [-4.62420841e-10 -8.89477755e-11 3.38232408e-10] [ 4.62420841e-10 8.89477755e-11 -3.38232408e-10] [ 4.86367447e-10 -5.47137921e-10 -2.14993201e-09] [-4.86367447e-10 5.47137921e-10 2.14993201e-09] [ 2.64159719e-11 1.01594592e-09 4.93183491e-10] [-2.64159719e-11 -1.01594592e-09 -4.93183491e-10]] stress = [-2.95874256e-11 -1.18813481e-11 -3.19286236e-12 -1.93121788e-11 -2.27812671e-11 -4.09194929e-11] energy per atom = -18.955986066602524 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0