element(s): ['O', 'Ti'] AFLOW prototype label: A11B6_mC68_12_11i_6i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2415', '0.37696626', '2.274491', '113.7336', '0.075664135', '0.96858081', '0.34532764', '0.12387618', '0.50480131', '0.29806326', '0.49177878', '0.44522583', '0.80298895', '0.48216759', '0.77351832', '0.61699666', '0.07417085', '0.65196614', '0.78639859', '0.72631965', '0.88954321', '0.85570463', '0.10254777', '0.78603577', '0.32384031', '0.93421848', '0.10194622', '0.88606025', '0.94467547', '0.70163366', '0.6164131', '0.64612053', '0.6652839', '0.52451857', '0.30457756', '0.20494614', '0.13131574', '0.059847637'] 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.07566413 0. 0.96858081] [0.34532764 0. 0.12387618] [0.50480131 0. 0.29806326] [0.49177878 0. 0.44522583] [0.80298895 0. 0.48216759] [0.77351832 0. 0.61699666] [0.07417085 0. 0.65196614] [0.78639859 0. 0.72631965] [0.88954321 0. 0.85570463] [0.10254777 0. 0.78603577] [0.32384031 0. 0.93421848] [0.10194622 0. 0.88606025] [0.94467547 0. 0.70163366] [0.6164131 0. 0.64612053] [0.6652839 0. 0.52451857] [0.30457756 0. 0.20494614] [0.13131574 0. 0.05984764]] spacegroup = 12 cell = [[10.2415, 0, 0], [0, 3.8607, 0], [-9.3755586351935, 0, 21.324133134035]] ========================================= Step Time Energy fmax BFGS: 0 13:39:43 -214.594767 65.9774 BFGS: 1 13:39:43 -258.291468 36.7955 BFGS: 2 13:39:43 -277.658038 36.8620 BFGS: 3 13:39:43 -290.837861 36.0679 BFGS: 4 13:39:44 -301.228714 35.0066 BFGS: 5 13:39:44 -311.163209 33.7364 BFGS: 6 13:39:44 -321.333794 32.3440 BFGS: 7 13:39:44 -332.044095 30.8573 BFGS: 8 13:39:44 -343.278083 29.3429 BFGS: 9 13:39:44 -354.925227 27.7367 BFGS: 10 13:39:44 -366.658269 26.0263 BFGS: 11 13:39:44 -378.387973 24.5331 BFGS: 12 13:39:45 -389.824634 22.9676 BFGS: 13 13:39:45 -400.953296 21.4628 BFGS: 14 13:39:45 -411.312192 20.1358 BFGS: 15 13:39:45 -421.232528 19.1235 BFGS: 16 13:39:45 -430.874304 18.0460 BFGS: 17 13:39:45 -439.867084 17.0423 BFGS: 18 13:39:45 -448.216857 16.0113 BFGS: 19 13:39:45 -456.186924 15.0344 BFGS: 20 13:39:45 -463.813601 14.0170 BFGS: 21 13:39:45 -470.869295 13.0525 BFGS: 22 13:39:45 -477.584340 12.1171 BFGS: 23 13:39:45 -484.111271 11.1588 BFGS: 24 13:39:45 -490.321390 10.3917 BFGS: 25 13:39:45 -496.518978 9.7600 BFGS: 26 13:39:45 -502.807868 10.1371 BFGS: 27 13:39:46 -509.298100 10.7568 BFGS: 28 13:39:46 -515.492650 11.5192 BFGS: 29 13:39:47 -520.049767 11.7045 BFGS: 30 13:39:47 -526.867585 12.4698 BFGS: 31 13:39:48 -533.822778 10.4560 BFGS: 32 13:39:48 -538.633788 5.3595 BFGS: 33 13:39:49 -542.237931 5.5310 BFGS: 34 13:39:49 -545.868660 7.8819 BFGS: 35 13:39:49 -549.479451 9.0731 BFGS: 36 13:39:50 -552.806408 8.8447 BFGS: 37 13:39:50 -555.915506 8.4339 BFGS: 38 13:39:50 -558.835155 7.2465 BFGS: 39 13:39:50 -561.517397 6.2440 BFGS: 40 13:39:51 -563.973131 4.8620 BFGS: 41 13:39:51 -566.163479 4.1201 BFGS: 42 13:39:51 -568.118958 4.1897 BFGS: 43 13:39:51 -570.073525 4.3429 BFGS: 44 13:39:52 -571.939082 4.6558 BFGS: 45 13:39:52 -573.808731 5.5864 BFGS: 46 13:39:52 -575.760792 6.6586 BFGS: 47 13:39:53 -577.842754 7.7661 BFGS: 48 13:39:53 -580.056485 8.6417 BFGS: 49 13:39:54 -582.306979 8.7724 BFGS: 50 13:39:54 -584.399820 7.4912 BFGS: 51 13:39:55 -586.282958 6.5836 BFGS: 52 13:39:55 -588.055431 7.5406 BFGS: 53 13:39:55 -589.901478 8.0710 BFGS: 54 13:39:55 -591.824725 14.4852 BFGS: 55 13:39:56 -593.754638 21.0461 BFGS: 56 13:39:56 -595.649682 27.2669 BFGS: 57 13:39:57 -597.616685 31.7322 BFGS: 58 13:39:57 -599.986977 31.3336 BFGS: 59 13:39:58 -602.486227 28.6367 BFGS: 60 13:39:58 -605.150570 26.6506 BFGS: 61 13:39:59 -607.449863 22.6259 BFGS: 62 13:39:59 -611.973854 20.0632 BFGS: 63 13:39:59 -615.708835 15.0120 BFGS: 64 13:40:00 -621.410121 15.8812 BFGS: 65 13:40:00 -625.475017 15.2640 BFGS: 66 13:40:01 -628.092401 15.8412 BFGS: 67 13:40:01 -631.628374 10.4074 BFGS: 68 13:40:01 -634.593403 10.2466 BFGS: 69 13:40:01 -638.665024 8.5689 BFGS: 70 13:40:01 -641.607125 7.7437 BFGS: 71 13:40:01 -644.830740 8.7715 BFGS: 72 13:40:01 -647.481855 12.8112 BFGS: 73 13:40:01 -651.427294 12.5944 BFGS: 74 13:40:01 -655.181440 14.2722 BFGS: 75 13:40:01 -658.431493 14.7674 BFGS: 76 13:40:01 -661.852632 13.2012 BFGS: 77 13:40:02 -664.762280 10.9063 BFGS: 78 13:40:02 -667.321625 8.4554 BFGS: 79 13:40:02 -669.350805 8.7706 BFGS: 80 13:40:02 -671.533570 9.3712 BFGS: 81 13:40:02 -674.053345 10.5804 BFGS: 82 13:40:02 -676.706175 13.1243 BFGS: 83 13:40:02 -679.128905 15.4756 BFGS: 84 13:40:02 -680.862338 14.7885 BFGS: 85 13:40:02 -682.287224 14.6610 BFGS: 86 13:40:02 -683.644249 13.3668 BFGS: 87 13:40:02 -685.023547 12.5685 BFGS: 88 13:40:03 -686.355065 11.1191 BFGS: 89 13:40:03 -687.714507 10.7342 BFGS: 90 13:40:04 -689.016921 9.9926 BFGS: 91 13:40:04 -690.313865 9.3520 BFGS: 92 13:40:05 -691.561714 8.5401 BFGS: 93 13:40:05 -692.780066 7.8040 BFGS: 94 13:40:05 -693.952069 7.4790 BFGS: 95 13:40:06 -695.089065 7.4608 BFGS: 96 13:40:07 -696.186475 7.4432 BFGS: 97 13:40:07 -697.252784 7.4244 BFGS: 98 13:40:08 -698.287348 7.4057 BFGS: 99 13:40:08 -699.296252 7.3859 BFGS: 100 13:40:08 -700.281888 7.3764 BFGS: 101 13:40:09 -701.249270 7.3507 BFGS: 102 13:40:09 -702.200530 7.3200 BFGS: 103 13:40:09 -703.139270 7.2959 BFGS: 104 13:40:09 -704.067794 7.2750 BFGS: 105 13:40:09 -704.988698 7.2513 BFGS: 106 13:40:09 -705.905938 7.2266 BFGS: 107 13:40:09 -706.821800 7.2028 BFGS: 108 13:40:10 -707.737432 7.1796 BFGS: 109 13:40:10 -708.653969 7.1565 BFGS: 110 13:40:10 -709.536053 7.1088 BFGS: 111 13:40:10 -710.503533 7.0922 BFGS: 112 13:40:10 -711.440641 7.0561 BFGS: 113 13:40:10 -712.262264 6.9902 BFGS: 114 13:40:11 -713.176928 6.9500 BFGS: 115 13:40:11 -714.076880 6.9040 BFGS: 116 13:40:11 -714.930447 6.8552 BFGS: 117 13:40:11 -715.748745 6.7923 BFGS: 118 13:40:11 -716.531173 6.7335 BFGS: 119 13:40:11 -717.294715 6.6637 BFGS: 120 13:40:11 -718.042910 6.5980 BFGS: 121 13:40:11 -718.786133 6.5283 BFGS: 122 13:40:12 -719.521852 6.4613 BFGS: 123 13:40:12 -720.256887 6.5627 BFGS: 124 13:40:12 -720.988328 6.7404 BFGS: 125 13:40:12 -721.719739 6.9093 BFGS: 126 13:40:12 -722.449973 7.0655 BFGS: 127 13:40:12 -723.179474 7.2218 BFGS: 128 13:40:12 -723.906513 7.3584 BFGS: 129 13:40:13 -724.634765 7.4952 BFGS: 130 13:40:13 -725.360946 7.6155 BFGS: 131 13:40:13 -726.085760 7.7394 BFGS: 132 13:40:13 -726.808311 7.8506 BFGS: 133 13:40:13 -727.529033 7.9655 BFGS: 134 13:40:13 -728.245568 8.0683 BFGS: 135 13:40:14 -728.958105 8.1712 BFGS: 136 13:40:14 -729.665939 8.2675 BFGS: 137 13:40:14 -730.366811 8.3620 BFGS: 138 13:40:14 -731.060583 8.4527 BFGS: 139 13:40:14 -731.748009 8.5428 BFGS: 140 13:40:14 -732.427220 8.6253 BFGS: 141 13:40:14 -733.097538 8.7045 BFGS: 142 13:40:14 -733.758769 8.7756 BFGS: 143 13:40:14 -734.411132 8.8402 BFGS: 144 13:40:15 -735.055732 8.8950 BFGS: 145 13:40:15 -735.694463 8.9412 BFGS: 146 13:40:15 -736.325948 8.9766 BFGS: 147 13:40:15 -736.959488 8.9971 BFGS: 148 13:40:15 -737.598690 9.0058 BFGS: 149 13:40:15 -738.244547 8.9991 BFGS: 150 13:40:15 -738.892191 8.9862 BFGS: 151 13:40:15 -739.545700 8.9456 BFGS: 152 13:40:15 -740.205753 8.8902 BFGS: 153 13:40:15 -740.870270 8.8159 BFGS: 154 13:40:16 -741.539102 9.0117 BFGS: 155 13:40:16 -742.214020 9.4197 BFGS: 156 13:40:16 -742.896037 9.8248 BFGS: 157 13:40:16 -743.585125 10.1820 BFGS: 158 13:40:16 -744.281844 10.5561 BFGS: 159 13:40:16 -744.985708 10.8616 BFGS: 160 13:40:16 -745.702884 11.1934 BFGS: 161 13:40:16 -746.427477 11.4278 BFGS: 162 13:40:16 -747.169964 11.7081 BFGS: 163 13:40:16 -747.922767 11.8749 BFGS: 164 13:40:16 -748.697730 12.0787 BFGS: 165 13:40:16 -749.489507 12.1877 BFGS: 166 13:40:17 -750.306549 12.3063 BFGS: 167 13:40:17 -751.148012 12.3588 BFGS: 168 13:40:17 -752.019147 12.4058 BFGS: 169 13:40:17 -752.917586 12.4151 BFGS: 170 13:40:17 -753.849796 12.4080 BFGS: 171 13:40:17 -754.782290 12.3720 BFGS: 172 13:40:18 -755.702072 12.3314 BFGS: 173 13:40:18 -756.618539 12.2696 BFGS: 174 13:40:18 -757.512816 12.2160 BFGS: 175 13:40:18 -758.409528 12.1350 BFGS: 176 13:40:18 -759.310100 12.0608 BFGS: 177 13:40:18 -760.211280 11.9777 BFGS: 178 13:40:18 -761.119559 11.8946 BFGS: 179 13:40:19 -762.036912 11.8076 BFGS: 180 13:40:19 -762.968629 11.7192 BFGS: 181 13:40:19 -763.916982 11.6780 BFGS: 182 13:40:19 -764.894545 11.9518 BFGS: 183 13:40:19 -765.893615 12.2266 BFGS: 184 13:40:19 -766.925525 12.5091 BFGS: 185 13:40:19 -767.999107 12.7954 BFGS: 186 13:40:20 -769.123374 13.0840 BFGS: 187 13:40:20 -770.313921 13.3483 BFGS: 188 13:40:20 -771.608691 13.5884 BFGS: 189 13:40:20 -772.980848 13.7002 BFGS: 190 13:40:20 -774.408652 13.5792 BFGS: 191 13:40:20 -775.749547 13.2879 BFGS: 192 13:40:20 -777.109119 12.8562 BFGS: 193 13:40:20 -778.306645 12.4816 BFGS: 194 13:40:21 -779.607180 12.7956 BFGS: 195 13:40:21 -780.713919 13.0281 BFGS: 196 13:40:21 -781.933034 13.6155 BFGS: 197 13:40:21 -783.081386 13.8788 BFGS: 198 13:40:21 -784.269201 14.2867 BFGS: 199 13:40:21 -785.457841 14.5785 BFGS: 200 13:40:21 -786.689353 14.9261 BFGS: 201 13:40:21 -787.947769 15.2226 BFGS: 202 13:40:21 -789.254709 15.5397 BFGS: 203 13:40:21 -790.600743 15.8252 BFGS: 204 13:40:21 -792.000550 16.1254 BFGS: 205 13:40:21 -793.434043 16.3844 BFGS: 206 13:40:21 -794.890948 16.6358 BFGS: 207 13:40:21 -796.325769 16.8388 BFGS: 208 13:40:22 -797.888589 17.1325 BFGS: 209 13:40:22 -799.446641 17.2574 BFGS: 210 13:40:22 -801.101192 17.4714 BFGS: 211 13:40:22 -802.681129 17.4881 BFGS: 212 13:40:22 -804.236004 17.5584 BFGS: 213 13:40:22 -805.704073 17.5248 BFGS: 214 13:40:22 -807.103384 17.5218 BFGS: 215 13:40:22 -808.421099 17.4687 BFGS: 216 13:40:22 -809.678514 17.4555 BFGS: 217 13:40:22 -810.879268 17.4223 BFGS: 218 13:40:22 -812.040950 17.4201 BFGS: 219 13:40:22 -813.166739 17.4058 BFGS: 220 13:40:22 -814.270349 17.4223 BFGS: 221 13:40:22 -815.351748 17.4243 BFGS: 222 13:40:22 -816.420552 17.4560 BFGS: 223 13:40:22 -817.474686 17.4727 BFGS: 224 13:40:22 -818.520967 17.5136 BFGS: 225 13:40:23 -819.555684 17.5360 BFGS: 226 13:40:23 -820.586594 17.5869 BFGS: 227 13:40:23 -821.607478 17.6151 BFGS: 228 13:40:23 -822.625141 17.6702 BFGS: 229 13:40:23 -823.633908 17.6982 BFGS: 230 13:40:23 -824.640173 17.7550 BFGS: 231 13:40:23 -825.641908 17.7884 BFGS: 232 13:40:23 -826.641112 17.8405 BFGS: 233 13:40:23 -827.631840 17.8640 BFGS: 234 13:40:23 -828.620697 17.9129 BFGS: 235 13:40:23 -829.603739 17.9329 BFGS: 236 13:40:24 -830.588478 17.9778 BFGS: 237 13:40:24 -831.570838 17.9927 BFGS: 238 13:40:24 -832.557039 18.0248 BFGS: 239 13:40:24 -833.544342 18.0297 BFGS: 240 13:40:24 -834.544876 18.0476 BFGS: 241 13:40:24 -835.555350 18.0384 BFGS: 242 13:40:25 -836.568626 18.0370 BFGS: 243 13:40:25 -837.573852 18.0205 BFGS: 244 13:40:25 -838.580450 18.0191 BFGS: 245 13:40:25 -839.590084 17.9992 BFGS: 246 13:40:25 -840.553268 18.0103 BFGS: 247 13:40:25 -841.525816 18.0165 BFGS: 248 13:40:25 -842.504174 18.0143 BFGS: 249 13:40:25 -843.502634 17.9846 BFGS: 250 13:40:26 -844.537778 17.9369 BFGS: 251 13:40:26 -845.624197 17.8517 BFGS: 252 13:40:26 -846.768940 17.7368 BFGS: 253 13:40:26 -847.965117 17.5862 BFGS: 254 13:40:26 -849.198292 17.4122 BFGS: 255 13:40:26 -850.448617 17.2213 BFGS: 256 13:40:26 -851.704267 17.0220 BFGS: 257 13:40:26 -852.961318 16.8157 BFGS: 258 13:40:27 -854.220180 16.5840 BFGS: 259 13:40:27 -855.474941 16.3448 BFGS: 260 13:40:27 -856.718132 16.0773 BFGS: 261 13:40:27 -857.943687 15.8123 BFGS: 262 13:40:27 -859.139517 15.5292 BFGS: 263 13:40:27 -860.305173 15.2523 BFGS: 264 13:40:27 -861.436705 14.9650 BFGS: 265 13:40:27 -862.538204 14.6904 BFGS: 266 13:40:27 -863.612388 14.4135 BFGS: 267 13:40:28 -864.664419 14.1518 BFGS: 268 13:40:28 -865.696253 13.8972 BFGS: 269 13:40:28 -866.710412 13.6618 BFGS: 270 13:40:28 -867.706625 13.4414 BFGS: 271 13:40:28 -868.685326 13.2443 BFGS: 272 13:40:29 -869.644880 13.0674 BFGS: 273 13:40:29 -870.584976 12.9167 BFGS: 274 13:40:29 -871.504380 12.7876 BFGS: 275 13:40:29 -872.403076 12.6860 BFGS: 276 13:40:29 -873.280554 12.6059 BFGS: 277 13:40:29 -874.136789 12.5505 BFGS: 278 13:40:29 -874.971844 12.5165 BFGS: 279 13:40:30 -875.786234 12.4982 BFGS: 280 13:40:30 -876.582468 12.5012 BFGS: 281 13:40:30 -877.359822 12.5127 BFGS: 282 13:40:30 -878.122414 12.5413 BFGS: 283 13:40:30 -878.869657 12.5698 BFGS: 284 13:40:30 -879.606202 12.6090 BFGS: 285 13:40:30 -880.330182 12.6403 BFGS: 286 13:40:31 -881.047597 12.6812 BFGS: 287 13:40:31 -881.758346 12.7097 BFGS: 288 13:40:31 -882.466600 12.7385 BFGS: 289 13:40:31 -883.171168 12.7551 BFGS: 290 13:40:31 -883.877230 12.7632 BFGS: 291 13:40:31 -884.581217 12.7638 BFGS: 292 13:40:31 -885.289842 12.7476 BFGS: 293 13:40:32 -885.995718 12.7325 BFGS: 294 13:40:32 -886.708121 12.6939 BFGS: 295 13:40:32 -887.418915 12.6638 BFGS: 296 13:40:32 -888.134976 12.6043 BFGS: 297 13:40:32 -888.852355 12.5569 BFGS: 298 13:40:32 -889.572692 12.4819 BFGS: 299 13:40:32 -890.295851 12.4183 BFGS: 300 13:40:32 -891.020177 12.3282 BFGS: 301 13:40:32 -891.747880 12.2530 BFGS: 302 13:40:32 -892.475510 12.1496 BFGS: 303 13:40:33 -893.206495 12.0689 BFGS: 304 13:40:33 -893.935792 11.9544 BFGS: 305 13:40:33 -894.667713 11.8653 BFGS: 306 13:40:33 -895.395710 11.7443 BFGS: 307 13:40:33 -896.126619 11.6533 BFGS: 308 13:40:33 -896.852081 11.5265 BFGS: 309 13:40:33 -897.578187 11.5023 BFGS: 310 13:40:33 -898.297491 11.5332 BFGS: 311 13:40:33 -899.015877 11.5551 BFGS: 312 13:40:33 -899.725527 11.5779 BFGS: 313 13:40:34 -900.433585 11.5938 BFGS: 314 13:40:34 -901.132349 11.6106 BFGS: 315 13:40:34 -901.826733 11.6254 BFGS: 316 13:40:34 -902.512716 11.6387 BFGS: 317 13:40:34 -903.192731 11.6506 BFGS: 318 13:40:34 -903.863713 11.6641 BFGS: 319 13:40:34 -904.527772 11.6768 BFGS: 320 13:40:34 -905.182317 11.6913 BFGS: 321 13:40:34 -905.829281 11.7069 BFGS: 322 13:40:34 -906.466433 11.7246 BFGS: 323 13:40:34 -907.095679 11.7438 BFGS: 324 13:40:34 -907.714804 11.7663 BFGS: 325 13:40:35 -908.325681 11.7907 BFGS: 326 13:40:35 -908.926474 11.8185 BFGS: 327 13:40:35 -909.518944 11.8482 BFGS: 328 13:40:35 -910.101986 11.8792 BFGS: 329 13:40:35 -910.677676 11.9110 BFGS: 330 13:40:35 -911.245402 11.9413 BFGS: 331 13:40:35 -911.808704 11.9665 BFGS: 332 13:40:35 -912.366347 11.9869 BFGS: 333 13:40:35 -912.924445 11.9985 BFGS: 334 13:40:35 -913.481545 11.9970 BFGS: 335 13:40:35 -914.043641 11.9799 BFGS: 336 13:40:36 -914.608222 11.9467 BFGS: 337 13:40:36 -915.180259 11.8975 BFGS: 338 13:40:36 -915.755415 11.8338 BFGS: 339 13:40:36 -916.338723 11.7557 BFGS: 340 13:40:36 -916.925842 11.6621 BFGS: 341 13:40:36 -917.520980 11.5568 BFGS: 342 13:40:36 -918.119108 11.4390 BFGS: 343 13:40:36 -918.724357 11.3124 BFGS: 344 13:40:36 -919.331308 11.1763 BFGS: 345 13:40:36 -919.943737 11.0358 BFGS: 346 13:40:36 -920.555908 10.8894 BFGS: 347 13:40:37 -921.171257 10.7440 BFGS: 348 13:40:37 -921.784023 10.5965 BFGS: 349 13:40:37 -922.397503 10.4545 BFGS: 350 13:40:37 -923.007051 10.3164 BFGS: 351 13:40:38 -923.615296 10.1804 BFGS: 352 13:40:38 -924.217467 10.0484 BFGS: 353 13:40:39 -924.817284 9.9235 BFGS: 354 13:40:39 -925.410443 9.8004 BFGS: 355 13:40:40 -926.000715 9.6849 BFGS: 356 13:40:40 -926.584418 9.5699 BFGS: 357 13:40:40 -927.165467 9.4612 BFGS: 358 13:40:41 -927.740501 9.3515 BFGS: 359 13:40:41 -928.312918 9.2480 BFGS: 360 13:40:41 -928.879755 9.1413 BFGS: 361 13:40:42 -929.444723 9.0408 BFGS: 362 13:40:42 -930.004705 8.9371 BFGS: 363 13:40:42 -930.563436 8.8374 BFGS: 364 13:40:42 -931.118011 8.7329 BFGS: 365 13:40:42 -931.671571 8.6331 BFGS: 366 13:40:42 -932.221649 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1009 13:42:24 -1057.217874 2.6772 BFGS: 1010 13:42:24 -1057.248054 2.7340 BFGS: 1011 13:42:25 -1057.277869 2.7948 BFGS: 1012 13:42:25 -1057.307366 2.8521 BFGS: 1013 13:42:25 -1057.336571 2.9143 BFGS: 1014 13:42:25 -1057.365533 2.9735 BFGS: 1015 13:42:25 -1057.394300 3.0382 BFGS: 1016 13:42:25 -1057.422935 3.1009 BFGS: 1017 13:42:25 -1057.451518 3.1700 BFGS: 1018 13:42:25 -1057.480153 3.2381 BFGS: 1019 13:42:25 -1057.508877 3.3139 BFGS: 1020 13:42:25 -1057.537994 3.3905 BFGS: 1021 13:42:25 -1057.567823 3.4796 BFGS: 1022 13:42:25 -1057.598828 3.5701 BFGS: 1023 13:42:25 -1057.631874 3.6837 BFGS: 1024 13:42:25 -1057.668764 3.8039 BFGS: 1025 13:42:25 -1057.714416 4.0076 BFGS: 1026 13:42:25 -1057.757473 4.0901 BFGS: 1027 13:42:25 -1057.794965 4.1387 BFGS: 1028 13:42:25 -1057.820988 4.0396 BFGS: 1029 13:42:25 -1057.842866 3.9707 BFGS: 1030 13:42:25 -1057.862299 3.8277 BFGS: 1031 13:42:25 -1057.879560 3.7143 BFGS: 1032 13:42:26 -1057.895105 3.5380 BFGS: 1033 13:42:26 -1057.908983 3.3858 BFGS: 1034 13:42:26 -1057.921393 3.1657 BFGS: 1035 13:42:26 -1057.932649 2.9706 BFGS: 1036 13:42:26 -1057.943719 2.6330 BFGS: 1037 13:42:26 -1057.952911 2.5815 BFGS: 1038 13:42:26 -1057.974152 2.1842 BFGS: 1039 13:42:26 -1057.985259 2.3047 BFGS: 1040 13:42:26 -1057.994089 2.2873 BFGS: 1041 13:42:26 -1058.001516 2.2992 BFGS: 1042 13:42:26 -1058.007940 2.2832 BFGS: 1043 13:42:26 -1058.013620 2.2635 BFGS: 1044 13:42:26 -1058.018824 2.2306 BFGS: 1045 13:42:26 -1058.023775 2.1954 BFGS: 1046 13:42:26 -1058.028571 2.1565 BFGS: 1047 13:42:26 -1058.033317 2.1129 BFGS: 1048 13:42:26 -1058.038130 2.0689 BFGS: 1049 13:42:26 -1058.043045 2.0227 BFGS: 1050 13:42:26 -1058.048076 1.9765 BFGS: 1051 13:42:26 -1058.053212 1.9293 BFGS: 1052 13:42:26 -1058.058432 1.8933 BFGS: 1053 13:42:26 -1058.063689 1.8349 BFGS: 1054 13:42:27 -1058.068873 1.7929 BFGS: 1055 13:42:27 -1058.073484 1.7511 BFGS: 1056 13:42:27 -1058.077080 1.7471 BFGS: 1057 13:42:27 -1058.081808 1.7525 BFGS: 1058 13:42:27 -1058.085044 1.8244 BFGS: 1059 13:42:27 -1058.088056 1.8275 BFGS: 1060 13:42:27 -1058.090344 1.8529 BFGS: 1061 13:42:27 -1058.092536 1.7644 BFGS: 1062 13:42:27 -1058.093922 1.8129 BFGS: 1063 13:42:27 -1058.095152 1.8225 BFGS: 1064 13:42:27 -1058.096154 1.8297 BFGS: 1065 13:42:27 -1058.097427 1.8121 BFGS: 1066 13:42:27 -1058.098177 1.7987 BFGS: 1067 13:42:27 -1058.098818 1.7926 BFGS: 1068 13:42:27 -1058.099326 1.7961 BFGS: 1069 13:42:27 -1058.099926 1.8237 BFGS: 1070 13:42:27 -1058.100383 1.8489 BFGS: 1071 13:42:27 -1058.100714 1.8798 BFGS: 1072 13:42:27 -1058.100972 1.8915 BFGS: 1073 13:42:27 -1058.101297 1.9109 BFGS: 1074 13:42:27 -1058.101706 1.9262 BFGS: 1075 13:42:28 -1058.102161 1.9417 BFGS: 1076 13:42:28 -1058.102517 1.9481 BFGS: 1077 13:42:28 -1058.102832 1.9476 BFGS: 1078 13:42:28 -1058.103203 1.9532 BFGS: 1079 13:42:28 -1058.103658 1.9552 BFGS: 1080 13:42:28 -1058.104111 1.9733 BFGS: 1081 13:42:28 -1058.104432 1.9775 BFGS: 1082 13:42:28 -1058.104714 1.9989 BFGS: 1083 13:42:28 -1058.104982 2.0096 BFGS: 1084 13:42:28 -1058.105324 2.0411 BFGS: 1085 13:42:28 -1058.105554 2.0523 BFGS: 1086 13:42:28 -1058.105695 2.0631 BFGS: 1087 13:42:28 -1058.105772 2.0633 BFGS: 1088 13:42:28 -1058.105847 2.0696 BFGS: 1089 13:42:28 -1058.105914 2.0722 BFGS: 1090 13:42:28 -1058.106000 2.0759 BFGS: 1091 13:42:28 -1058.106054 2.0737 BFGS: 1092 13:42:28 -1058.106089 2.0708 BFGS: 1093 13:42:28 -1058.106110 2.0676 BFGS: 1094 13:42:28 -1058.106124 2.0654 BFGS: 1095 13:42:28 -1058.106133 2.0641 BFGS: 1096 13:42:28 -1058.106138 2.0633 BFGS: 1097 13:42:29 -1058.106141 2.0624 BFGS: 1098 13:42:29 -1058.106144 2.0612 BFGS: 1099 13:42:29 -1058.106145 2.0596 BFGS: 1100 13:42:29 -1058.106147 2.0580 BFGS: 1101 13:42:29 -1058.106147 2.0570 BFGS: 1102 13:42:29 -1058.106148 2.0562 BFGS: 1103 13:42:29 -1058.106148 2.0556 BFGS: 1104 13:42:29 -1058.106148 2.0549 BFGS: 1105 13:42:29 -1058.106148 2.0546 BFGS: 1106 13:42:29 -1058.106148 2.0544 BFGS: 1107 13:42:29 -1058.106149 2.0545 BFGS: 1108 13:42:29 -1058.106149 2.0544 BFGS: 1109 13:42:29 -1058.106149 2.0545 BFGS: 1110 13:42:29 -1058.106149 2.0547 BFGS: 1111 13:42:29 -1058.106149 2.0548 BFGS: 1112 13:42:29 -1058.106149 2.0549 BFGS: 1113 13:42:29 -1058.106149 2.0549 BFGS: 1114 13:42:29 -1058.106149 2.0550 BFGS: 1115 13:42:29 -1058.106149 2.0550 BFGS: 1116 13:42:30 -1058.106149 2.0550 BFGS: 1117 13:42:30 -1058.106149 2.0550 BFGS: 1118 13:42:30 -1058.106149 2.0550 BFGS: 1119 13:42:30 -1058.106149 2.0550 BFGS: 1120 13:42:30 -1058.106149 2.0550 BFGS: 1121 13:42:30 -1058.106149 2.0550 BFGS: 1122 13:42:30 -1058.106149 2.0550 BFGS: 1123 13:42:30 -1058.106149 2.0550 BFGS: 1124 13:42:30 -1058.106149 2.0550 BFGS: 1125 13:42:30 -1058.106149 2.0550 BFGS: 1126 13:42:30 -1058.106149 2.0550 BFGS: 1127 13:42:30 -1058.106149 2.0550 BFGS: 1128 13:42:30 -1058.106149 2.0550 BFGS: 1129 13:42:30 -1058.106149 2.0550 BFGS: 1130 13:42:30 -1058.106149 2.0550 BFGS: 1131 13:42:30 -1058.106149 2.0550 BFGS: 1132 13:42:30 -1058.106149 2.0550 BFGS: 1133 13:42:30 -1058.106149 2.0550 BFGS: 1134 13:42:30 -1058.106149 2.0550 BFGS: 1135 13:42:30 -1058.106149 2.0550 BFGS: 1136 13:42:30 -1058.106149 2.0550 BFGS: 1137 13:42:30 -1058.106149 2.0549 BFGS: 1138 13:42:30 -1058.106149 2.0549 BFGS: 1139 13:42:31 -1058.106149 2.0548 BFGS: 1140 13:42:31 -1058.106149 2.0546 BFGS: 1141 13:42:31 -1058.106149 2.0543 BFGS: 1142 13:42:31 -1058.106149 2.0539 BFGS: 1143 13:42:31 -1058.106150 2.0532 BFGS: 1144 13:42:31 -1058.106151 2.0521 BFGS: 1145 13:42:31 -1058.106155 2.0503 BFGS: 1146 13:42:31 -1058.106165 2.0474 BFGS: 1147 13:42:31 -1058.106191 2.0425 BFGS: 1148 13:42:31 -1058.106260 2.0344 BFGS: 1149 13:42:31 -1058.106440 2.0204 BFGS: 1150 13:42:31 -1058.106912 1.9956 BFGS: 1151 13:42:31 -1058.108139 1.9502 BFGS: 1152 13:42:31 -1058.111305 1.8638 BFGS: 1153 13:42:31 -1058.116807 1.7563 BFGS: 1154 13:42:31 -1058.124758 1.7687 BFGS: 1155 13:42:31 -1058.135239 1.7647 BFGS: 1156 13:42:31 -1058.148126 1.7363 BFGS: 1157 13:42:31 -1058.163213 1.6836 BFGS: 1158 13:42:31 -1058.180214 1.6059 BFGS: 1159 13:42:31 -1058.198738 1.5020 BFGS: 1160 13:42:31 -1058.218239 1.3700 BFGS: 1161 13:42:32 -1058.237972 1.2068 BFGS: 1162 13:42:32 -1058.256926 1.0075 BFGS: 1163 13:42:32 -1058.273675 0.7622 BFGS: 1164 13:42:32 -1058.285800 0.5066 BFGS: 1165 13:42:32 -1058.288984 0.4708 BFGS: 1166 13:42:32 -1058.291112 0.5301 BFGS: 1167 13:42:32 -1058.292580 0.5515 BFGS: 1168 13:42:32 -1058.293645 0.5574 BFGS: 1169 13:42:32 -1058.294133 0.5723 BFGS: 1170 13:42:32 -1058.294385 0.5935 BFGS: 1171 13:42:32 -1058.294452 0.5938 BFGS: 1172 13:42:32 -1058.294659 0.5872 BFGS: 1173 13:42:32 -1058.294818 0.5776 BFGS: 1174 13:42:32 -1058.295264 0.5920 BFGS: 1175 13:42:32 -1058.296092 0.6300 BFGS: 1176 13:42:32 -1058.298187 0.6964 BFGS: 1177 13:42:32 -1058.302805 0.7790 BFGS: 1178 13:42:32 -1058.308809 0.8243 BFGS: 1179 13:42:32 -1058.316318 0.8379 BFGS: 1180 13:42:32 -1058.325120 0.8249 BFGS: 1181 13:42:32 -1058.334928 0.7879 BFGS: 1182 13:42:32 -1058.345342 0.7290 BFGS: 1183 13:42:32 -1058.356047 0.6481 BFGS: 1184 13:42:33 -1058.366307 0.5492 BFGS: 1185 13:42:33 -1058.375875 0.4397 BFGS: 1186 13:42:33 -1058.383860 0.3345 BFGS: 1187 13:42:33 -1058.389297 0.2363 BFGS: 1188 13:42:33 -1058.390671 0.2052 BFGS: 1189 13:42:33 -1058.390782 0.2010 BFGS: 1190 13:42:33 -1058.390988 0.2448 BFGS: 1191 13:42:33 -1058.390994 0.2435 BFGS: 1192 13:42:33 -1058.391005 0.2442 BFGS: 1193 13:42:34 -1058.391011 0.2440 BFGS: 1194 13:42:34 -1058.391048 0.2443 BFGS: 1195 13:42:34 -1058.391122 0.2443 BFGS: 1196 13:42:34 -1058.391331 0.2614 BFGS: 1197 13:42:34 -1058.391842 0.2885 BFGS: 1198 13:42:34 -1058.393089 0.3199 BFGS: 1199 13:42:34 -1058.395719 0.3336 BFGS: 1200 13:42:34 -1058.398707 0.3005 BFGS: 1201 13:42:34 -1058.401863 0.2272 BFGS: 1202 13:42:34 -1058.404598 0.0944 BFGS: 1203 13:42:34 -1058.405225 0.0145 BFGS: 1204 13:42:34 -1058.405273 0.0037 BFGS: 1205 13:42:34 -1058.405279 0.0004 BFGS: 1206 13:42:34 -1058.405279 0.0001 BFGS: 1207 13:42:34 -1058.405279 0.0000 BFGS: 1208 13:42:34 -1058.405279 0.0000 BFGS: 1209 13:42:34 -1058.405279 0.0000 BFGS: 1210 13:42:34 -1058.405279 0.0000 BFGS: 1211 13:42:34 -1058.405279 0.0000 BFGS: 1212 13:42:34 -1058.405279 0.0000 BFGS: 1213 13:42:34 -1058.405279 0.0000 BFGS: 1214 13:42:35 -1058.405279 0.0000 Minimization converged after 1214 steps. Maximum force component: 5.016156702004503e-09 eV/Angstrom Maximum stress component: 2.6818384228401966e-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', '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'] basis = [[5.62868963e-02 0.00000000e+00 9.93462092e-01] [9.43713104e-01 0.00000000e+00 6.53790773e-03] [5.56286896e-01 5.00000000e-01 9.93462092e-01] [4.43713104e-01 5.00000000e-01 6.53790773e-03] [3.68610494e-01 0.00000000e+00 1.50675266e-01] [6.31389506e-01 7.28126639e-30 8.49324734e-01] [8.68610494e-01 5.00000000e-01 1.50675266e-01] [1.31389506e-01 5.00000000e-01 8.49324734e-01] [8.41205871e-01 0.00000000e+00 3.50964035e-01] [1.58794129e-01 0.00000000e+00 6.49035965e-01] [3.41205871e-01 5.00000000e-01 3.50964035e-01] [6.58794129e-01 5.00000000e-01 6.49035965e-01] [7.71256287e-01 0.00000000e+00 3.85005582e-01] [2.28743713e-01 3.78694706e-31 6.14994418e-01] [2.71256287e-01 5.00000000e-01 3.85005582e-01] [7.28743713e-01 5.00000000e-01 6.14994418e-01] [9.25292928e-01 0.00000000e+00 4.12810608e-01] [7.47070716e-02 6.88535829e-32 5.87189392e-01] [4.25292928e-01 5.00000000e-01 4.12810608e-01] [5.74707072e-01 5.00000000e-01 5.87189392e-01] [9.13289878e-01 8.60669786e-33 5.50341820e-01] [8.67101217e-02 3.82998055e-31 4.49658180e-01] [4.13289878e-01 5.00000000e-01 5.50341820e-01] [5.86710122e-01 5.00000000e-01 4.49658180e-01] [3.29761326e-03 3.61481310e-31 5.26747439e-01] [9.96702387e-01 0.00000000e+00 4.73252561e-01] [5.03297613e-01 5.00000000e-01 5.26747439e-01] [4.96702387e-01 5.00000000e-01 4.73252561e-01] [4.94018605e-02 1.89347353e-31 7.95436951e-01] [9.50598140e-01 7.31569319e-32 2.04563049e-01] [5.49401860e-01 5.00000000e-01 7.95436951e-01] [4.50598140e-01 5.00000000e-01 2.04563049e-01] [6.77183718e-02 0.00000000e+00 8.51307686e-01] [9.32281628e-01 2.15167447e-32 1.48692314e-01] [5.67718372e-01 5.00000000e-01 8.51307686e-01] [4.32281628e-01 5.00000000e-01 1.48692314e-01] [1.91916319e-01 3.78694706e-31 8.44882623e-01] [8.08083681e-01 0.00000000e+00 1.55117377e-01] [6.91916319e-01 5.00000000e-01 8.44882623e-01] [3.08083681e-01 5.00000000e-01 1.55117377e-01] [5.09707274e-01 0.00000000e+00 9.75448234e-01] [4.90292726e-01 0.00000000e+00 2.45517664e-02] [9.70727366e-03 5.00000000e-01 9.75448234e-01] [9.90292726e-01 5.00000000e-01 2.45517664e-02] [2.48693620e-01 1.37707166e-31 9.47522714e-01] [7.51306380e-01 0.00000000e+00 5.24772857e-02] [7.48693620e-01 5.00000000e-01 9.47522714e-01] [2.51306380e-01 5.00000000e-01 5.24772857e-02] [8.47463385e-01 0.00000000e+00 6.98321040e-01] [1.52536615e-01 7.31569319e-32 3.01678960e-01] [3.47463385e-01 5.00000000e-01 6.98321040e-01] [6.52536615e-01 5.00000000e-01 3.01678960e-01] [4.71594610e-01 4.30334893e-32 6.24773459e-01] [5.28405390e-01 0.00000000e+00 3.75226541e-01] [9.71594610e-01 5.00000000e-01 6.24773459e-01] [2.84053899e-02 5.00000000e-01 3.75226541e-01] [6.76196932e-01 2.58200936e-32 5.36297214e-01] [3.23803068e-01 0.00000000e+00 4.63702786e-01] [1.76196932e-01 5.00000000e-01 5.36297214e-01] [8.23803068e-01 5.00000000e-01 4.63702786e-01] [3.35714395e-01 0.00000000e+00 2.36281687e-01] [6.64285605e-01 0.00000000e+00 7.63718313e-01] [8.35714395e-01 5.00000000e-01 2.36281687e-01] [1.64285605e-01 5.00000000e-01 7.63718313e-01] [9.10191418e-02 1.29100468e-32 1.08646242e-01] [9.08980858e-01 0.00000000e+00 8.91353758e-01] [5.91019142e-01 5.00000000e-01 1.08646242e-01] [4.08980858e-01 5.00000000e-01 8.91353758e-01]] cellpar = Cell([[9.33814780837478, 2.227467141299536e-16, -2.971047610068165], [-7.399429163715876e-17, 2.8642696276402324, -4.513004021341739e-17], [-5.011183720607412, -3.1122676737306224e-16, 23.804496917787006]]) forces = [[-2.96271934e-09 -6.18907507e-26 -7.46774778e-11] [ 2.96271934e-09 6.18907507e-26 7.46774778e-11] [-2.96271934e-09 -6.18907507e-26 -7.46774778e-11] [ 2.96271934e-09 6.18908213e-26 7.46774778e-11] [ 5.56586512e-10 1.49528482e-26 -3.71312997e-10] [-5.56586512e-10 -1.49528482e-26 3.71312997e-10] [ 5.56586512e-10 1.49528482e-26 -3.71312997e-10] [-5.56586512e-10 -1.49528482e-26 3.71312997e-10] [ 2.23502471e-09 3.71534371e-26 1.16119212e-09] [-2.23502471e-09 -3.71534371e-26 -1.16119212e-09] [ 2.23502471e-09 3.71534371e-26 1.16119212e-09] [-2.23502471e-09 -3.71534371e-26 -1.16119212e-09] [ 1.23882966e-09 1.82977106e-26 9.09612369e-10] [-1.23882966e-09 -1.82977106e-26 -9.09612369e-10] [ 1.23882966e-09 1.82977106e-26 9.09612369e-10] [-1.23882966e-09 -1.82977106e-26 -9.09612369e-10] [-3.22670764e-09 -5.11590288e-26 -1.96368858e-09] [ 3.22670764e-09 5.11590288e-26 1.96368858e-09] [-3.22670764e-09 -5.11590288e-26 -1.96368858e-09] [ 3.22670764e-09 5.11590288e-26 1.96368858e-09] [-3.42566789e-09 -7.36985985e-26 1.61244079e-10] [ 3.42566789e-09 7.36985985e-26 -1.61244079e-10] [-3.42566789e-09 -7.36985985e-26 1.61244079e-10] [ 3.42566789e-09 7.36985985e-26 -1.61244079e-10] [ 2.14068053e-09 3.76613889e-26 8.71614251e-10] [-2.14068053e-09 -3.76613889e-26 -8.71614251e-10] [ 2.14068053e-09 3.76613889e-26 8.71614251e-10] [-2.14068053e-09 -3.76613889e-26 -8.71614251e-10] [-1.04994806e-09 -5.18584156e-26 3.44075588e-09] [ 1.04994806e-09 5.18584156e-26 -3.44075588e-09] [-1.04994806e-09 -5.18584156e-26 3.44075588e-09] [ 1.04994806e-09 5.18584156e-26 -3.44075588e-09] [-1.89760711e-09 3.24030310e-27 -5.01615670e-09] [ 1.89760711e-09 -3.24030310e-27 5.01615670e-09] [-1.89760711e-09 3.24030310e-27 -5.01615670e-09] [ 1.89760711e-09 -3.24030310e-27 5.01615670e-09] [ 2.11535290e-09 4.88943340e-26 -4.91809417e-10] [-2.11535290e-09 -4.88943340e-26 4.91809417e-10] [ 2.11535290e-09 4.88943340e-26 -4.91809417e-10] [-2.11535290e-09 -4.88943340e-26 4.91809417e-10] [-7.23173016e-10 -2.63678649e-26 1.28655863e-09] [ 7.23173016e-10 2.63678649e-26 -1.28655863e-09] [-7.23173016e-10 -2.63681473e-26 1.28655863e-09] [ 7.23173016e-10 2.63678649e-26 -1.28655863e-09] [-1.61320456e-09 -6.13449163e-26 3.16240926e-09] [ 1.61320456e-09 6.13449163e-26 -3.16240926e-09] [-1.61320456e-09 -6.13449163e-26 3.16240926e-09] [ 1.61320456e-09 6.13449163e-26 -3.16240926e-09] [ 4.96335140e-10 1.45690641e-26 -4.74195367e-10] [-4.96335140e-10 -1.45690641e-26 4.74195367e-10] [ 4.96335140e-10 1.45690641e-26 -4.74195367e-10] [-4.96335140e-10 -1.45690641e-26 4.74195367e-10] [ 9.62472636e-10 2.25772415e-26 -2.62076751e-10] [-9.62472636e-10 -2.25772415e-26 2.62076751e-10] [ 9.62472636e-10 2.25772415e-26 -2.62076751e-10] [-9.62472636e-10 -2.25772415e-26 2.62076751e-10] [-1.00738503e-09 -1.88807076e-26 -2.76051215e-10] [ 1.00738503e-09 1.88807076e-26 2.76051215e-10] [-1.00738503e-09 -1.88807076e-26 -2.76051215e-10] [ 1.00738503e-09 1.88807076e-26 2.76051215e-10] [ 7.23859715e-10 5.16192827e-27 1.17217067e-09] [-7.23859715e-10 -5.16192827e-27 -1.17217067e-09] [ 7.23859715e-10 5.16192827e-27 1.17217067e-09] [-7.23859715e-10 -5.16192827e-27 -1.17217067e-09] [-2.64002295e-09 -4.02225540e-26 -1.79604519e-09] [ 2.64002295e-09 4.02225540e-26 1.79604519e-09] [-2.64002295e-09 -4.02225540e-26 -1.79604519e-09] [ 2.64002295e-09 4.02225540e-26 1.79604519e-09]] stress = [ 3.99687920e-12 1.02245945e-11 2.68183842e-11 -9.12076318e-28 -1.25438649e-11 3.54331221e-28] energy per atom = -15.564783510389498 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0