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 11:16:01 -214.594767 65.977413 BFGS: 1 11:16:02 -258.291468 36.795491 BFGS: 2 11:16:02 -277.658038 36.861955 BFGS: 3 11:16:02 -290.837861 36.067867 BFGS: 4 11:16:02 -301.228714 35.006640 BFGS: 5 11:16:03 -311.163209 33.736406 BFGS: 6 11:16:03 -321.333794 32.343989 BFGS: 7 11:16:03 -332.044095 30.857312 BFGS: 8 11:16:03 -343.278083 29.342947 BFGS: 9 11:16:03 -354.925227 27.736670 BFGS: 10 11:16:03 -366.658269 26.026327 BFGS: 11 11:16:03 -378.387973 24.533144 BFGS: 12 11:16:03 -389.824634 22.967636 BFGS: 13 11:16:03 -400.953296 21.462844 BFGS: 14 11:16:04 -411.312192 20.135794 BFGS: 15 11:16:04 -421.232528 19.123517 BFGS: 16 11:16:04 -430.874304 18.046013 BFGS: 17 11:16:04 -439.867084 17.042261 BFGS: 18 11:16:04 -448.216857 16.011296 BFGS: 19 11:16:04 -456.186924 15.034363 BFGS: 20 11:16:05 -463.813601 14.016954 BFGS: 21 11:16:05 -470.869295 13.052544 BFGS: 22 11:16:05 -477.584340 12.117081 BFGS: 23 11:16:05 -484.111271 11.158763 BFGS: 24 11:16:05 -490.321390 10.391659 BFGS: 25 11:16:05 -496.518978 9.760010 BFGS: 26 11:16:05 -502.807868 10.137116 BFGS: 27 11:16:05 -509.298100 10.756818 BFGS: 28 11:16:05 -515.492650 11.519170 BFGS: 29 11:16:06 -520.049767 11.704495 BFGS: 30 11:16:06 -526.867585 12.469797 BFGS: 31 11:16:06 -533.822778 10.456023 BFGS: 32 11:16:06 -538.633788 5.359464 BFGS: 33 11:16:06 -542.237931 5.530987 BFGS: 34 11:16:06 -545.868660 7.881862 BFGS: 35 11:16:06 -549.479451 9.073125 BFGS: 36 11:16:07 -552.806408 8.844702 BFGS: 37 11:16:07 -555.915506 8.433855 BFGS: 38 11:16:07 -558.835155 7.246478 BFGS: 39 11:16:07 -561.517397 6.244019 BFGS: 40 11:16:08 -563.973131 4.861952 BFGS: 41 11:16:08 -566.163479 4.120085 BFGS: 42 11:16:08 -568.118958 4.189699 BFGS: 43 11:16:09 -570.073525 4.342874 BFGS: 44 11:16:09 -571.939082 4.655799 BFGS: 45 11:16:09 -573.808731 5.586433 BFGS: 46 11:16:09 -575.760792 6.658592 BFGS: 47 11:16:10 -577.842754 7.766103 BFGS: 48 11:16:10 -580.056485 8.641715 BFGS: 49 11:16:10 -582.306979 8.772398 BFGS: 50 11:16:10 -584.399820 7.491197 BFGS: 51 11:16:10 -586.282958 6.583604 BFGS: 52 11:16:11 -588.055431 7.540593 BFGS: 53 11:16:11 -589.901478 8.070951 BFGS: 54 11:16:11 -591.824725 14.485225 BFGS: 55 11:16:11 -593.754637 21.046117 BFGS: 56 11:16:11 -595.649682 27.266924 BFGS: 57 11:16:12 -597.616685 31.732224 BFGS: 58 11:16:12 -599.986977 31.333579 BFGS: 59 11:16:12 -602.486226 28.636658 BFGS: 60 11:16:12 -605.150570 26.650631 BFGS: 61 11:16:12 -607.449863 22.625945 BFGS: 62 11:16:12 -611.973854 20.063196 BFGS: 63 11:16:13 -615.708835 15.012003 BFGS: 64 11:16:13 -621.410121 15.881152 BFGS: 65 11:16:13 -625.475017 15.263991 BFGS: 66 11:16:13 -628.092401 15.841213 BFGS: 67 11:16:13 -631.628374 10.407390 BFGS: 68 11:16:13 -634.593403 10.246622 BFGS: 69 11:16:14 -638.665025 8.568932 BFGS: 70 11:16:14 -641.607128 7.743660 BFGS: 71 11:16:14 -644.830746 8.771448 BFGS: 72 11:16:14 -647.481860 12.811226 BFGS: 73 11:16:14 -651.427302 12.594383 BFGS: 74 11:16:14 -655.181440 14.272249 BFGS: 75 11:16:15 -658.431514 14.767439 BFGS: 76 11:16:15 -661.852475 13.201363 BFGS: 77 11:16:15 -664.762061 10.906450 BFGS: 78 11:16:15 -667.321489 8.455495 BFGS: 79 11:16:15 -669.350857 8.770586 BFGS: 80 11:16:16 -671.533862 9.370934 BFGS: 81 11:16:16 -674.054019 10.580704 BFGS: 82 11:16:16 -676.707367 13.128556 BFGS: 83 11:16:16 -679.130545 15.480219 BFGS: 84 11:16:17 -680.864162 14.791637 BFGS: 85 11:16:17 -682.289182 14.659365 BFGS: 86 11:16:17 -683.646294 13.365344 BFGS: 87 11:16:17 -685.025676 12.567563 BFGS: 88 11:16:17 -686.357220 11.116984 BFGS: 89 11:16:17 -687.716693 10.731740 BFGS: 90 11:16:18 -689.019127 9.989833 BFGS: 91 11:16:18 -690.316082 9.348954 BFGS: 92 11:16:18 -691.563941 8.536787 BFGS: 93 11:16:18 -692.782294 7.800377 BFGS: 94 11:16:18 -693.954299 7.479273 BFGS: 95 11:16:19 -695.091289 7.461069 BFGS: 96 11:16:19 -696.188698 7.443446 BFGS: 97 11:16:19 -697.255004 7.424655 BFGS: 98 11:16:19 -698.289568 7.406020 BFGS: 99 11:16:19 -699.298473 7.386191 BFGS: 100 11:16:20 -700.284111 7.376474 BFGS: 101 11:16:20 -701.251497 7.350634 BFGS: 102 11:16:20 -702.202765 7.320299 BFGS: 103 11:16:20 -703.141509 7.296190 BFGS: 104 11:16:20 -704.070037 7.275261 BFGS: 105 11:16:20 -704.990944 7.251501 BFGS: 106 11:16:21 -705.908193 7.226859 BFGS: 107 11:16:21 -706.824057 7.203024 BFGS: 108 11:16:21 -707.739691 7.179782 BFGS: 109 11:16:21 -708.656234 7.156701 BFGS: 110 11:16:21 -709.541629 7.111095 BFGS: 111 11:16:21 -710.488041 7.086155 BFGS: 112 11:16:22 -711.456529 7.050020 BFGS: 113 11:16:22 -712.446423 7.008382 BFGS: 114 11:16:22 -713.426622 6.957623 BFGS: 115 11:16:22 -714.391978 6.895626 BFGS: 116 11:16:23 -715.327335 6.832380 BFGS: 117 11:16:23 -716.240897 6.757801 BFGS: 118 11:16:23 -717.128074 6.684580 BFGS: 119 11:16:23 -717.999280 6.605078 BFGS: 120 11:16:23 -718.848017 6.768187 BFGS: 121 11:16:24 -719.684601 6.986161 BFGS: 122 11:16:24 -720.502216 7.186554 BFGS: 123 11:16:24 -721.311662 7.374598 BFGS: 124 11:16:24 -722.104575 7.556197 BFGS: 125 11:16:24 -722.893083 7.719190 BFGS: 126 11:16:24 -723.667688 7.887910 BFGS: 127 11:16:24 -724.441511 8.032623 BFGS: 128 11:16:25 -725.205437 8.191789 BFGS: 129 11:16:25 -725.972617 8.333496 BFGS: 130 11:16:25 -726.734869 8.487384 BFGS: 131 11:16:25 -727.503266 8.622357 BFGS: 132 11:16:25 -728.270423 8.770819 BFGS: 133 11:16:25 -729.045151 8.907157 BFGS: 134 11:16:25 -729.823080 9.051128 BFGS: 135 11:16:25 -730.610142 9.187178 BFGS: 136 11:16:25 -731.400933 9.326411 BFGS: 137 11:16:25 -732.199311 9.459491 BFGS: 138 11:16:25 -733.000556 9.590623 BFGS: 139 11:16:25 -733.808195 9.713936 BFGS: 140 11:16:25 -734.619544 9.839963 BFGS: 141 11:16:26 -735.435986 9.940427 BFGS: 142 11:16:26 -736.262360 10.019138 BFGS: 143 11:16:26 -737.107366 10.072396 BFGS: 144 11:16:26 -737.962811 10.093852 BFGS: 145 11:16:26 -738.826820 10.094219 BFGS: 146 11:16:27 -739.695109 10.058661 BFGS: 147 11:16:27 -740.569740 9.999346 BFGS: 148 11:16:27 -741.445891 9.900948 BFGS: 149 11:16:27 -742.336600 9.787203 BFGS: 150 11:16:27 -743.229422 9.632194 BFGS: 151 11:16:28 -744.143745 9.461664 BFGS: 152 11:16:28 -745.067599 9.252339 BFGS: 153 11:16:28 -746.011883 9.023761 BFGS: 154 11:16:28 -746.952857 8.757207 BFGS: 155 11:16:28 -747.905137 8.474584 BFGS: 156 11:16:29 -748.857756 8.159212 BFGS: 157 11:16:29 -749.821008 7.825963 BFGS: 158 11:16:29 -750.789372 7.608702 BFGS: 159 11:16:29 -751.769223 7.629828 BFGS: 160 11:16:29 -752.760557 7.635060 BFGS: 161 11:16:30 -753.769330 7.629175 BFGS: 162 11:16:30 -754.795040 7.616760 BFGS: 163 11:16:30 -755.843842 7.739943 BFGS: 164 11:16:31 -756.914096 7.910072 BFGS: 165 11:16:31 -758.011310 8.090108 BFGS: 166 11:16:31 -759.133123 8.266485 BFGS: 167 11:16:31 -760.234693 8.448727 BFGS: 168 11:16:32 -761.315615 8.620639 BFGS: 169 11:16:32 -762.379417 8.800767 BFGS: 170 11:16:32 -763.429781 8.971626 BFGS: 171 11:16:33 -764.475496 9.147999 BFGS: 172 11:16:33 -765.517424 9.310719 BFGS: 173 11:16:33 -766.560678 9.486298 BFGS: 174 11:16:33 -767.607655 9.643273 BFGS: 175 11:16:34 -768.661277 9.813685 BFGS: 176 11:16:34 -769.719124 9.958782 BFGS: 177 11:16:34 -770.793351 10.130685 BFGS: 178 11:16:34 -771.873980 10.265967 BFGS: 179 11:16:35 -772.970742 10.437294 BFGS: 180 11:16:35 -774.069004 10.591611 BFGS: 181 11:16:35 -775.177231 11.019680 BFGS: 182 11:16:35 -776.283899 11.435362 BFGS: 183 11:16:36 -777.393207 11.834373 BFGS: 184 11:16:36 -778.489222 12.209248 BFGS: 185 11:16:36 -779.577733 12.558076 BFGS: 186 11:16:37 -780.651401 12.879328 BFGS: 187 11:16:37 -781.706531 13.165675 BFGS: 188 11:16:37 -782.747933 13.424455 BFGS: 189 11:16:37 -783.779879 13.654170 BFGS: 190 11:16:37 -784.805488 13.856225 BFGS: 191 11:16:38 -785.841340 14.045777 BFGS: 192 11:16:38 -786.881573 14.220961 BFGS: 193 11:16:39 -787.933600 14.381249 BFGS: 194 11:16:39 -788.994665 14.528154 BFGS: 195 11:16:39 -790.075606 14.663325 BFGS: 196 11:16:39 -791.170976 14.786121 BFGS: 197 11:16:39 -792.290742 14.898548 BFGS: 198 11:16:40 -793.436541 15.001538 BFGS: 199 11:16:40 -794.621467 15.098748 BFGS: 200 11:16:40 -795.828951 15.177674 BFGS: 201 11:16:40 -797.174845 15.313704 BFGS: 202 11:16:40 -798.496758 15.410655 BFGS: 203 11:16:40 -799.830461 15.324493 BFGS: 204 11:16:41 -801.376233 15.639915 BFGS: 205 11:16:41 -802.878759 15.854848 BFGS: 206 11:16:41 -804.385851 16.103471 BFGS: 207 11:16:41 -805.900187 17.078568 BFGS: 208 11:16:41 -807.419734 18.036989 BFGS: 209 11:16:41 -808.936916 18.938530 BFGS: 210 11:16:42 -810.441909 19.709947 BFGS: 211 11:16:42 -811.921334 20.292472 BFGS: 212 11:16:42 -813.354169 20.599481 BFGS: 213 11:16:42 -814.734832 20.627476 BFGS: 214 11:16:42 -816.061166 20.375047 BFGS: 215 11:16:43 -817.349637 19.938777 BFGS: 216 11:16:43 -818.625253 19.353732 BFGS: 217 11:16:43 -819.928880 18.753966 BFGS: 218 11:16:43 -821.303162 19.110313 BFGS: 219 11:16:43 -822.564897 19.540993 BFGS: 220 11:16:44 -823.772084 19.905148 BFGS: 221 11:16:44 -824.941534 20.243363 BFGS: 222 11:16:44 -826.108694 20.551522 BFGS: 223 11:16:44 -827.267553 20.840554 BFGS: 224 11:16:44 -828.443931 21.092966 BFGS: 225 11:16:45 -829.619354 21.303480 BFGS: 226 11:16:45 -830.817308 21.446361 BFGS: 227 11:16:45 -832.008215 21.514876 BFGS: 228 11:16:45 -833.218867 21.491739 BFGS: 229 11:16:46 -834.414691 21.399331 BFGS: 230 11:16:46 -835.638042 21.217933 BFGS: 231 11:16:46 -836.832081 21.002582 BFGS: 232 11:16:47 -838.091424 20.678776 BFGS: 233 11:16:47 -839.292417 20.365245 BFGS: 234 11:16:48 -840.663253 19.842018 BFGS: 235 11:16:48 -841.909460 19.400514 BFGS: 236 11:16:48 -843.466915 18.487233 BFGS: 237 11:16:49 -844.789820 17.795888 BFGS: 238 11:16:49 -846.274134 16.773890 BFGS: 239 11:16:50 -847.571042 15.984423 BFGS: 240 11:16:50 -848.899479 15.061253 BFGS: 241 11:16:50 -850.107465 14.345419 BFGS: 242 11:16:51 -851.312163 14.057659 BFGS: 243 11:16:51 -852.440203 14.178431 BFGS: 244 11:16:52 -853.569048 14.300359 BFGS: 245 11:16:52 -854.647054 14.347633 BFGS: 246 11:16:52 -855.736771 14.402639 BFGS: 247 11:16:52 -856.785917 14.389764 BFGS: 248 11:16:53 -857.860229 14.394690 BFGS: 249 11:16:53 -858.895987 14.335701 BFGS: 250 11:16:53 -859.969664 14.305539 BFGS: 251 11:16:54 -861.001817 14.202606 BFGS: 252 11:16:54 -862.084566 14.143650 BFGS: 253 11:16:54 -863.117228 14.005956 BFGS: 254 11:16:55 -864.207021 13.922378 BFGS: 255 11:16:55 -865.240831 13.763938 BFGS: 256 11:16:55 -866.325209 13.665692 BFGS: 257 11:16:56 -867.352854 13.504807 BFGS: 258 11:16:56 -868.417061 13.399125 BFGS: 259 11:16:56 -869.427966 13.255831 BFGS: 260 11:16:57 -870.458837 13.159000 BFGS: 261 11:16:57 -871.440710 13.027041 BFGS: 262 11:16:58 -872.432419 12.945740 BFGS: 263 11:16:58 -873.380229 12.836059 BFGS: 264 11:16:58 -874.330301 12.773378 BFGS: 265 11:16:59 -875.243326 12.684549 BFGS: 266 11:16:59 -876.155868 12.638758 BFGS: 267 11:17:00 -877.036684 12.568650 BFGS: 268 11:17:00 -877.915951 12.538162 BFGS: 269 11:17:01 -878.767744 12.482011 BFGS: 270 11:17:01 -879.619152 12.469371 BFGS: 271 11:17:01 -880.448028 12.425216 BFGS: 272 11:17:02 -881.276890 12.415303 BFGS: 273 11:17:02 -882.087272 12.377349 BFGS: 274 11:17:02 -882.897341 12.374032 BFGS: 275 11:17:03 -883.690741 12.347837 BFGS: 276 11:17:03 -884.484843 12.350084 BFGS: 277 11:17:03 -885.265088 12.317007 BFGS: 278 11:17:03 -886.043248 12.319344 BFGS: 279 11:17:04 -886.809627 12.287327 BFGS: 280 11:17:04 -887.571135 12.289881 BFGS: 281 11:17:05 -888.320884 12.247149 BFGS: 282 11:17:05 -889.062527 12.244279 BFGS: 283 11:17:06 -889.791798 12.198868 BFGS: 284 11:17:06 -890.508672 12.187596 BFGS: 285 11:17:06 -891.214524 12.137410 BFGS: 286 11:17:07 -891.906156 12.116142 BFGS: 287 11:17:07 -892.587392 12.059066 BFGS: 288 11:17:08 -893.254971 12.030823 BFGS: 289 11:17:08 -893.914284 11.960358 BFGS: 290 11:17:09 -894.562819 11.912981 BFGS: 291 11:17:10 -895.206315 11.831779 BFGS: 292 11:17:10 -895.842158 11.764484 BFGS: 293 11:17:11 -896.476160 11.671184 BFGS: 294 11:17:11 -897.105333 11.586339 BFGS: 295 11:17:11 -897.733218 11.482326 BFGS: 296 11:17:12 -898.359746 11.376549 BFGS: 297 11:17:12 -898.986088 11.356558 BFGS: 298 11:17:12 -899.611647 11.372715 BFGS: 299 11:17:13 -900.237993 11.385835 BFGS: 300 11:17:13 -900.863723 11.389973 BFGS: 301 11:17:14 -901.489934 11.390313 BFGS: 302 11:17:14 -902.115245 11.381554 BFGS: 303 11:17:15 -902.740730 11.368053 BFGS: 304 11:17:15 -903.364692 11.346492 BFGS: 305 11:17:16 -903.987837 11.321527 BFGS: 306 11:17:16 -904.609637 11.288010 BFGS: 307 11:17:16 -905.230419 11.253072 BFGS: 308 11:17:17 -905.849403 11.211158 BFGS: 309 11:17:17 -906.466609 11.170647 BFGS: 310 11:17:18 -907.081665 11.124402 BFGS: 311 11:17:18 -907.694127 11.081322 BFGS: 312 11:17:19 -908.303927 11.032977 BFGS: 313 11:17:19 -908.910718 10.988196 BFGS: 314 11:17:20 -909.514951 10.937489 BFGS: 315 11:17:20 -910.115213 10.891587 BFGS: 316 11:17:21 -910.713807 10.836939 BFGS: 317 11:17:22 -911.307424 10.790357 BFGS: 318 11:17:22 -911.899107 10.736327 BFGS: 319 11:17:23 -912.485619 10.687575 BFGS: 320 11:17:23 -913.070152 10.629538 BFGS: 321 11:17:24 -913.649721 10.580131 BFGS: 322 11:17:24 -914.228304 10.519471 BFGS: 323 11:17:24 -914.802623 10.466977 BFGS: 324 11:17:25 -915.374864 10.404698 BFGS: 325 11:17:25 -915.942027 10.351942 BFGS: 326 11:17:25 -916.508166 10.287141 BFGS: 327 11:17:25 -917.069288 10.232708 BFGS: 328 11:17:26 -917.629113 10.167218 BFGS: 329 11:17:26 -918.184644 10.110765 BFGS: 330 11:17:26 -918.739595 10.041600 BFGS: 331 11:17:26 -919.290627 9.980445 BFGS: 332 11:17:26 -919.839984 9.912460 BFGS: 333 11:17:27 -920.386601 9.846514 BFGS: 334 11:17:27 -920.931204 9.776403 BFGS: 335 11:17:27 -921.473149 9.709522 BFGS: 336 11:17:28 -922.013560 9.634399 BFGS: 337 11:17:28 -922.549880 9.572382 BFGS: 338 11:17:28 -923.087580 9.494357 BFGS: 339 11:17:28 -923.620561 9.429463 BFGS: 340 11:17:29 -924.154229 9.350150 BFGS: 341 11:17:29 -924.683183 9.285090 BFGS: 342 11:17:29 -925.213041 9.344798 BFGS: 343 11:17:30 -925.738194 9.421614 BFGS: 344 11:17:30 -926.264438 9.495803 BFGS: 345 11:17:31 -926.785327 9.569422 BFGS: 346 11:17:31 -927.307686 9.640168 BFGS: 347 11:17:31 -927.825309 9.710546 BFGS: 348 11:17:32 -928.344686 9.777506 BFGS: 349 11:17:32 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4.450553 BFGS: 643 11:18:38 -1026.093766 4.486832 BFGS: 644 11:18:38 -1026.188599 4.517162 BFGS: 645 11:18:38 -1026.283644 4.546753 BFGS: 646 11:18:38 -1026.378468 4.571287 BFGS: 647 11:18:38 -1026.472905 4.593752 BFGS: 648 11:18:39 -1026.567023 4.609196 BFGS: 649 11:18:39 -1026.660723 4.622250 BFGS: 650 11:18:39 -1026.754084 4.628044 BFGS: 651 11:18:39 -1026.847067 4.631381 BFGS: 652 11:18:39 -1026.939511 4.627062 BFGS: 653 11:18:39 -1027.031480 4.619336 BFGS: 654 11:18:39 -1027.123005 4.603988 BFGS: 655 11:18:40 -1027.214128 4.584682 BFGS: 656 11:18:40 -1027.305094 4.557141 BFGS: 657 11:18:40 -1027.395993 4.535982 BFGS: 658 11:18:40 -1027.486192 4.492599 BFGS: 659 11:18:40 -1027.576358 4.450928 BFGS: 660 11:18:40 -1027.666769 4.401913 BFGS: 661 11:18:41 -1027.757658 4.348008 BFGS: 662 11:18:41 -1027.849006 4.284603 BFGS: 663 11:18:41 -1027.940799 4.218714 BFGS: 664 11:18:41 -1028.033495 4.141250 BFGS: 665 11:18:41 -1028.126650 4.069363 BFGS: 666 11:18:41 -1028.220988 4.002358 BFGS: 667 11:18:41 -1028.316865 3.986050 BFGS: 668 11:18:42 -1028.414406 3.961255 BFGS: 669 11:18:42 -1028.514272 3.933512 BFGS: 670 11:18:42 -1028.616458 3.896612 BFGS: 671 11:18:42 -1028.721868 3.882489 BFGS: 672 11:18:42 -1028.831279 3.934468 BFGS: 673 11:18:42 -1028.945122 3.985655 BFGS: 674 11:18:43 -1029.064345 4.032428 BFGS: 675 11:18:43 -1029.188942 4.074632 BFGS: 676 11:18:43 -1029.316579 4.106667 BFGS: 677 11:18:43 -1029.450335 4.133965 BFGS: 678 11:18:43 -1029.588565 4.137991 BFGS: 679 11:18:43 -1029.734407 4.121853 BFGS: 680 11:18:43 -1029.885957 4.076509 BFGS: 681 11:18:44 -1030.046810 3.995099 BFGS: 682 11:18:44 -1030.213839 3.866492 BFGS: 683 11:18:44 -1030.392242 3.677733 BFGS: 684 11:18:44 -1030.577953 3.416916 BFGS: 685 11:18:44 -1030.778680 3.071601 BFGS: 686 11:18:44 -1030.992647 2.663440 BFGS: 687 11:18:45 -1031.236561 2.352717 BFGS: 688 11:18:45 -1031.516284 3.487647 BFGS: 689 11:18:45 -1031.794240 4.623767 BFGS: 690 11:18:45 -1032.022043 4.700434 BFGS: 691 11:18:45 -1032.212816 4.347411 BFGS: 692 11:18:45 -1032.393893 3.848306 BFGS: 693 11:18:46 -1032.559402 3.167142 BFGS: 694 11:18:46 -1032.682698 2.609074 BFGS: 695 11:18:46 -1032.782352 2.009206 BFGS: 696 11:18:46 -1032.855324 1.939198 BFGS: 697 11:18:46 -1032.910958 1.876324 BFGS: 698 11:18:46 -1032.960834 1.731354 BFGS: 699 11:18:46 -1033.005707 1.618163 BFGS: 700 11:18:47 -1033.048909 1.457920 BFGS: 701 11:18:47 -1033.091448 1.349945 BFGS: 702 11:18:47 -1033.135943 1.514895 BFGS: 703 11:18:47 -1033.183973 1.649496 BFGS: 704 11:18:47 -1033.238024 1.768656 BFGS: 705 11:18:47 -1033.299617 1.810088 BFGS: 706 11:18:48 -1033.368944 1.841377 BFGS: 707 11:18:48 -1033.440739 1.755339 BFGS: 708 11:18:48 -1033.514212 1.896809 BFGS: 709 11:18:48 -1033.593028 2.170853 BFGS: 710 11:18:48 -1033.679347 2.448359 BFGS: 711 11:18:49 -1033.771622 2.711456 BFGS: 712 11:18:49 -1033.870786 2.980766 BFGS: 713 11:18:49 -1033.975406 3.230069 BFGS: 714 11:18:49 -1034.085362 3.483146 BFGS: 715 11:18:49 -1034.199299 3.709925 BFGS: 716 11:18:50 -1034.316653 3.942146 BFGS: 717 11:18:50 -1034.438327 4.139292 BFGS: 718 11:18:50 -1034.562747 4.358866 BFGS: 719 11:18:50 -1034.691255 4.509620 BFGS: 720 11:18:51 -1034.820618 4.703485 BFGS: 721 11:18:51 -1034.954299 4.834672 BFGS: 722 11:18:51 -1035.089701 4.979318 BFGS: 723 11:18:52 -1035.229842 5.094056 BFGS: 724 11:18:52 -1035.372844 5.196997 BFGS: 725 11:18:52 -1035.519835 5.288965 BFGS: 726 11:18:52 -1035.669912 5.404609 BFGS: 727 11:18:52 -1035.824427 5.504687 BFGS: 728 11:18:52 -1035.981540 5.594475 BFGS: 729 11:18:53 -1036.142919 5.668531 BFGS: 730 11:18:53 -1036.307145 5.731009 BFGS: 731 11:18:53 -1036.474214 5.778648 BFGS: 732 11:18:53 -1036.644922 5.814043 BFGS: 733 11:18:53 -1036.817733 5.833582 BFGS: 734 11:18:53 -1036.993867 5.842546 BFGS: 735 11:18:53 -1037.172401 5.833760 BFGS: 736 11:18:53 -1037.353236 5.813032 BFGS: 737 11:18:54 -1037.538018 5.776418 BFGS: 738 11:18:54 -1037.722101 5.733604 BFGS: 739 11:18:54 -1037.911940 5.677650 BFGS: 740 11:18:54 -1038.099209 5.608507 BFGS: 741 11:18:54 -1038.293217 5.522746 BFGS: 742 11:18:55 -1038.483247 5.428972 BFGS: 743 11:18:55 -1038.681145 5.319542 BFGS: 744 11:18:55 -1038.873241 5.201074 BFGS: 745 11:18:55 -1039.073820 5.069841 BFGS: 746 11:18:56 -1039.266914 4.930313 BFGS: 747 11:18:56 -1039.470525 4.779966 BFGS: 748 11:18:56 -1039.663510 4.618309 BFGS: 749 11:18:56 -1039.865994 4.449199 BFGS: 750 11:18:56 -1040.059367 4.338679 BFGS: 751 11:18:57 -1040.260862 4.323018 BFGS: 752 11:18:57 -1040.454620 4.293672 BFGS: 753 11:18:57 -1040.653622 4.256949 BFGS: 754 11:18:57 -1040.845589 4.209241 BFGS: 755 11:18:57 -1041.040908 4.153584 BFGS: 756 11:18:58 -1041.230665 4.170923 BFGS: 757 11:18:58 -1041.422438 4.177731 BFGS: 758 11:18:58 -1041.609589 4.179692 BFGS: 759 11:18:58 -1041.796917 4.170286 BFGS: 760 11:18:58 -1041.980226 4.155463 BFGS: 761 11:18:59 -1042.162825 4.129423 BFGS: 762 11:18:59 -1042.341551 4.097973 BFGS: 763 11:18:59 -1042.518108 4.057943 BFGS: 764 11:18:59 -1042.691990 4.009001 BFGS: 765 11:18:59 -1042.862247 3.957038 BFGS: 766 11:19:00 -1043.029574 3.892661 BFGS: 767 11:19:00 -1043.194469 3.820292 BFGS: 768 11:19:00 -1043.355888 3.742337 BFGS: 769 11:19:00 -1043.514718 3.655612 BFGS: 770 11:19:00 -1043.669396 3.564483 BFGS: 771 11:19:01 -1043.821937 3.463651 BFGS: 772 11:19:01 -1043.969074 3.361472 BFGS: 773 11:19:01 -1044.115374 3.247437 BFGS: 774 11:19:01 -1044.253429 3.137869 BFGS: 775 11:19:01 -1044.394404 3.009754 BFGS: 776 11:19:01 -1044.521630 2.895464 BFGS: 777 11:19:02 -1044.657107 2.766357 BFGS: 778 11:19:02 -1044.774489 2.642941 BFGS: 779 11:19:02 -1044.898764 2.511174 BFGS: 780 11:19:02 -1045.009970 2.387285 BFGS: 781 11:19:02 -1045.122728 2.432257 BFGS: 782 11:19:03 -1045.227778 2.484102 BFGS: 783 11:19:03 -1045.332544 2.521020 BFGS: 784 11:19:03 -1045.431921 2.562386 BFGS: 785 11:19:03 -1045.529545 2.623781 BFGS: 786 11:19:03 -1045.622822 2.678187 BFGS: 787 11:19:03 -1045.713979 2.712556 BFGS: 788 11:19:03 -1045.801284 2.733853 BFGS: 789 11:19:04 -1045.886085 2.734304 BFGS: 790 11:19:04 -1045.967764 2.720925 BFGS: 791 11:19:04 -1046.046959 2.687847 BFGS: 792 11:19:04 -1046.122817 2.638193 BFGS: 793 11:19:04 -1046.196016 2.571737 BFGS: 794 11:19:05 -1046.266282 2.489151 BFGS: 795 11:19:05 -1046.333653 2.391645 BFGS: 796 11:19:05 -1046.398257 2.278308 BFGS: 797 11:19:05 -1046.460237 2.152419 BFGS: 798 11:19:05 -1046.518536 2.014680 BFGS: 799 11:19:05 -1046.574761 1.906665 BFGS: 800 11:19:06 -1046.627314 1.812009 BFGS: 801 11:19:06 -1046.679263 1.705467 BFGS: 802 11:19:06 -1046.725736 1.592930 BFGS: 803 11:19:06 -1046.775718 1.692685 BFGS: 804 11:19:06 -1046.815214 1.615286 BFGS: 805 11:19:06 -1046.862415 1.801674 BFGS: 806 11:19:06 -1046.903856 1.671001 BFGS: 807 11:19:07 -1046.952986 1.763532 BFGS: 808 11:19:07 -1046.998947 1.378612 BFGS: 809 11:19:07 -1047.032549 1.606664 BFGS: 810 11:19:07 -1047.063481 1.068409 BFGS: 811 11:19:07 -1047.087951 1.153904 BFGS: 812 11:19:07 -1047.112177 1.094650 BFGS: 813 11:19:08 -1047.138046 1.113763 BFGS: 814 11:19:08 -1047.165590 1.156599 BFGS: 815 11:19:08 -1047.183618 1.159892 BFGS: 816 11:19:08 -1047.197541 0.984320 BFGS: 817 11:19:08 -1047.209337 0.986817 BFGS: 818 11:19:08 -1047.233477 0.895022 BFGS: 819 11:19:09 -1047.249837 0.870869 BFGS: 820 11:19:09 -1047.264061 0.857810 BFGS: 821 11:19:09 -1047.277181 0.896580 BFGS: 822 11:19:09 -1047.288881 0.889445 BFGS: 823 11:19:09 -1047.299243 0.894392 BFGS: 824 11:19:09 -1047.307865 0.848344 BFGS: 825 11:19:10 -1047.315093 0.791307 BFGS: 826 11:19:10 -1047.320145 0.726243 BFGS: 827 11:19:10 -1047.332012 0.675492 BFGS: 828 11:19:10 -1047.342810 0.629562 BFGS: 829 11:19:10 -1047.354833 0.494106 BFGS: 830 11:19:10 -1047.365633 0.437603 BFGS: 831 11:19:10 -1047.373393 0.386649 BFGS: 832 11:19:11 -1047.379937 0.360396 BFGS: 833 11:19:11 -1047.383720 0.323857 BFGS: 834 11:19:11 -1047.386206 0.315747 BFGS: 835 11:19:11 -1047.388251 0.312454 BFGS: 836 11:19:11 -1047.390473 0.303069 BFGS: 837 11:19:11 -1047.392564 0.292892 BFGS: 838 11:19:12 -1047.394474 0.279654 BFGS: 839 11:19:12 -1047.396588 0.279885 BFGS: 840 11:19:12 -1047.398721 0.302618 BFGS: 841 11:19:12 -1047.400979 0.326670 BFGS: 842 11:19:12 -1047.402274 0.327853 BFGS: 843 11:19:12 -1047.403492 0.337294 BFGS: 844 11:19:12 -1047.404141 0.342775 BFGS: 845 11:19:13 -1047.406167 0.348765 BFGS: 846 11:19:13 -1047.408064 0.354445 BFGS: 847 11:19:13 -1047.411946 0.346808 BFGS: 848 11:19:13 -1047.416166 0.323527 BFGS: 849 11:19:13 -1047.420977 0.329802 BFGS: 850 11:19:13 -1047.426224 0.331578 BFGS: 851 11:19:14 -1047.431519 0.290904 BFGS: 852 11:19:14 -1047.436109 0.342355 BFGS: 853 11:19:14 -1047.438304 0.389923 BFGS: 854 11:19:14 -1047.439655 0.403652 BFGS: 855 11:19:14 -1047.440779 0.396085 BFGS: 856 11:19:14 -1047.441500 0.379786 BFGS: 857 11:19:15 -1047.442210 0.358420 BFGS: 858 11:19:15 -1047.442717 0.351780 BFGS: 859 11:19:15 -1047.443134 0.330925 BFGS: 860 11:19:15 -1047.443372 0.328384 BFGS: 861 11:19:15 -1047.443555 0.330608 BFGS: 862 11:19:15 -1047.443691 0.336274 BFGS: 863 11:19:15 -1047.443845 0.344875 BFGS: 864 11:19:16 -1047.443988 0.355253 BFGS: 865 11:19:16 -1047.444111 0.364371 BFGS: 866 11:19:16 -1047.444189 0.370445 BFGS: 867 11:19:16 -1047.444231 0.372875 BFGS: 868 11:19:16 -1047.444260 0.375153 BFGS: 869 11:19:16 -1047.444278 0.377029 BFGS: 870 11:19:16 -1047.444293 0.379837 BFGS: 871 11:19:17 -1047.444303 0.382136 BFGS: 872 11:19:17 -1047.444310 0.384303 BFGS: 873 11:19:17 -1047.444314 0.385573 BFGS: 874 11:19:17 -1047.444318 0.386645 BFGS: 875 11:19:17 -1047.444320 0.387250 BFGS: 876 11:19:17 -1047.444321 0.387787 BFGS: 877 11:19:18 -1047.444322 0.388115 BFGS: 878 11:19:18 -1047.444322 0.388490 BFGS: 879 11:19:18 -1047.444323 0.388790 BFGS: 880 11:19:18 -1047.444323 0.389132 BFGS: 881 11:19:18 -1047.444323 0.389365 BFGS: 882 11:19:18 -1047.444323 0.389590 BFGS: 883 11:19:18 -1047.444323 0.389699 BFGS: 884 11:19:19 -1047.444323 0.389834 BFGS: 885 11:19:19 -1047.444323 0.389851 BFGS: 886 11:19:19 -1047.444323 0.389945 BFGS: 887 11:19:19 -1047.444323 0.389985 BFGS: 888 11:19:19 -1047.444323 0.390101 BFGS: 889 11:19:19 -1047.444323 0.390256 BFGS: 890 11:19:20 -1047.444323 0.390535 BFGS: 891 11:19:20 -1047.444323 0.390979 BFGS: 892 11:19:20 -1047.444324 0.391717 BFGS: 893 11:19:20 -1047.444325 0.392912 BFGS: 894 11:19:20 -1047.444329 0.394853 BFGS: 895 11:19:20 -1047.444338 0.397975 BFGS: 896 11:19:20 -1047.444362 0.402962 BFGS: 897 11:19:21 -1047.444424 0.410808 BFGS: 898 11:19:21 -1047.444588 0.422834 BFGS: 899 11:19:21 -1047.445011 0.440279 BFGS: 900 11:19:21 -1047.446081 0.464052 BFGS: 901 11:19:21 -1047.448657 0.563652 BFGS: 902 11:19:21 -1047.453683 0.634034 BFGS: 903 11:19:22 -1047.459987 0.604834 BFGS: 904 11:19:22 -1047.467233 0.453225 BFGS: 905 11:19:22 -1047.472543 0.137787 BFGS: 906 11:19:22 -1047.473177 0.037227 BFGS: 907 11:19:22 -1047.473293 0.003347 BFGS: 908 11:19:22 -1047.473294 0.001568 BFGS: 909 11:19:23 -1047.473294 0.001500 BFGS: 910 11:19:23 -1047.473294 0.001679 BFGS: 911 11:19:23 -1047.473294 0.001723 BFGS: 912 11:19:23 -1047.473294 0.001842 BFGS: 913 11:19:23 -1047.473294 0.001852 BFGS: 914 11:19:24 -1047.473294 0.001775 BFGS: 915 11:19:24 -1047.473295 0.001482 BFGS: 916 11:19:24 -1047.473295 0.001014 BFGS: 917 11:19:24 -1047.473295 0.000436 BFGS: 918 11:19:25 -1047.473295 0.000106 BFGS: 919 11:19:25 -1047.473295 0.000022 BFGS: 920 11:19:25 -1047.473295 0.000005 BFGS: 921 11:19:25 -1047.473295 0.000001 BFGS: 922 11:19:25 -1047.473295 0.000001 BFGS: 923 11:19:26 -1047.473295 0.000000 BFGS: 924 11:19:26 -1047.473295 0.000000 BFGS: 925 11:19:26 -1047.473295 0.000000 Minimization converged after 925 steps. Maximum force component: 6.294371885618118e-09 eV/Angstrom Maximum stress component: 5.1146280512812246e-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 = [[5.01754645e-02 0.00000000e+00 9.88606208e-01] [9.49824535e-01 0.00000000e+00 1.13937915e-02] [5.50175465e-01 5.00000000e-01 9.88606208e-01] [4.49824535e-01 5.00000000e-01 1.13937915e-02] [3.73069301e-01 0.00000000e+00 1.34994320e-01] [6.26930699e-01 0.00000000e+00 8.65005680e-01] [8.73069301e-01 5.00000000e-01 1.34994320e-01] [1.26930699e-01 5.00000000e-01 8.65005680e-01] [7.10202923e-01 5.24988122e-32 3.91182806e-01] [2.89797077e-01 6.12486143e-32 6.08817194e-01] [2.10202923e-01 5.00000000e-01 3.91182806e-01] [7.89797077e-01 5.00000000e-01 6.08817194e-01] [6.68276937e-01 0.00000000e+00 4.39038398e-01] [3.31723063e-01 6.99984163e-32 5.60961602e-01] [1.68276937e-01 5.00000000e-01 4.39038398e-01] [8.31723063e-01 5.00000000e-01 5.60961602e-01] [8.47437010e-01 8.74980204e-33 3.98164529e-01] [1.52562990e-01 0.00000000e+00 6.01835471e-01] [3.47437010e-01 5.00000000e-01 3.98164529e-01] [6.52562990e-01 5.00000000e-01 6.01835471e-01] [8.84305239e-01 5.24988122e-32 5.61425028e-01] [1.15694761e-01 0.00000000e+00 4.38574972e-01] [3.84305239e-01 5.00000000e-01 5.61425028e-01] [6.15694761e-01 5.00000000e-01 4.38574972e-01] [1.25513114e-02 0.00000000e+00 5.56477917e-01] [9.87448689e-01 7.87482184e-32 4.43522083e-01] [5.12551311e-01 5.00000000e-01 5.56477917e-01] [4.87448689e-01 5.00000000e-01 4.43522083e-01] [4.22422655e-03 1.22497229e-31 7.97600714e-01] [9.95775773e-01 1.74996041e-32 2.02399286e-01] [5.04224227e-01 5.00000000e-01 7.97600714e-01] [4.95775773e-01 5.00000000e-01 2.02399286e-01] [1.27514609e-01 3.49992082e-32 8.48313373e-01] [8.72485391e-01 0.00000000e+00 1.51686627e-01] [6.27514609e-01 5.00000000e-01 8.48313373e-01] [3.72485391e-01 5.00000000e-01 1.51686627e-01] [2.62602177e-01 0.00000000e+00 8.51897217e-01] [7.37397823e-01 0.00000000e+00 1.48102783e-01] [7.62602177e-01 5.00000000e-01 8.51897217e-01] [2.37397823e-01 5.00000000e-01 1.48102783e-01] [5.13157906e-01 1.04997624e-31 9.73773198e-01] [4.86842094e-01 5.46862627e-34 2.62268018e-02] [1.31579059e-02 5.00000000e-01 9.73773198e-01] [9.86842094e-01 5.00000000e-01 2.62268018e-02] [2.73024349e-01 8.74980204e-32 9.48591402e-01] [7.26975651e-01 1.20309778e-32 5.14085982e-02] [7.73024349e-01 5.00000000e-01 9.48591402e-01] [2.26975651e-01 5.00000000e-01 5.14085982e-02] [8.48741624e-01 0.00000000e+00 6.93006189e-01] [1.51258376e-01 1.04997624e-31 3.06993811e-01] [3.48741624e-01 5.00000000e-01 6.93006189e-01] [6.51258376e-01 5.00000000e-01 3.06993811e-01] [5.35082548e-01 0.00000000e+00 6.36404285e-01] [4.64917452e-01 1.74996041e-32 3.63595715e-01] [3.50825477e-02 5.00000000e-01 6.36404285e-01] [9.64917452e-01 5.00000000e-01 3.63595715e-01] [6.50553498e-01 5.24988122e-32 5.28265580e-01] [3.49446502e-01 0.00000000e+00 4.71734420e-01] [1.50553498e-01 5.00000000e-01 5.28265580e-01] [8.49446502e-01 5.00000000e-01 4.71734420e-01] [3.47032603e-01 0.00000000e+00 2.25859514e-01] [6.52967397e-01 0.00000000e+00 7.74140486e-01] [8.47032603e-01 5.00000000e-01 2.25859514e-01] [1.52967397e-01 5.00000000e-01 7.74140486e-01] [4.75128200e-02 0.00000000e+00 1.15483847e-01] [9.52487180e-01 0.00000000e+00 8.84516153e-01] [5.47512820e-01 5.00000000e-01 1.15483847e-01] [4.52487180e-01 5.00000000e-01 8.84516153e-01]] cellpar = Cell([[9.929320187536712, 1.570227604398375e-17, -0.112695324238406], [2.7326968484335303e-17, 2.817424117196833, 4.7399006109606244e-17], [-8.619487458366805, 2.508266665362429e-16, 20.93518823310637]]) forces = [[-1.49833090e-09 -7.91709213e-27 -4.20107310e-10] [ 1.49833090e-09 7.91709213e-27 4.20107310e-10] [-1.49833090e-09 -7.91709213e-27 -4.20107310e-10] [ 1.49833090e-09 7.91709213e-27 4.20107310e-10] [-8.78398905e-10 2.16796703e-26 1.82761262e-09] [ 8.78398905e-10 -2.16795313e-26 -1.82761262e-09] [-8.78398905e-10 2.16796703e-26 1.82761262e-09] [ 8.78398905e-10 -2.16795313e-26 -1.82761262e-09] [ 1.21741236e-09 -3.18466664e-27 -4.16439892e-10] [-1.21741236e-09 3.18466664e-27 4.16439892e-10] [ 1.21741236e-09 -3.18466664e-27 -4.16439892e-10] [-1.21741236e-09 3.18480555e-27 4.16439892e-10] [-3.71710425e-09 -5.38781630e-26 -3.73986084e-09] [ 3.71710425e-09 5.38781630e-26 3.73986084e-09] [-3.71710425e-09 -5.38781630e-26 -3.73986084e-09] [ 3.71710425e-09 5.38781630e-26 3.73986084e-09] [ 9.22049675e-10 -1.08288969e-26 -9.78594921e-10] [-9.22049675e-10 1.08288969e-26 9.78594921e-10] [ 9.22049675e-10 -1.08288969e-26 -9.78594921e-10] [-9.22049675e-10 1.08288969e-26 9.78594921e-10] [-5.70263997e-11 -2.39714981e-27 -1.81130765e-10] [ 5.70263997e-11 2.39721927e-27 1.81130765e-10] [-5.70263997e-11 -2.39718454e-27 -1.81130765e-10] [ 5.70263997e-11 2.39721927e-27 1.81130765e-10] [-2.12356289e-09 -1.01282855e-26 -5.09331250e-10] [ 2.12356289e-09 1.01282855e-26 5.09331250e-10] [-2.12356289e-09 -1.01282855e-26 -5.09331250e-10] [ 2.12356289e-09 1.01282855e-26 5.09331250e-10] [ 3.54710317e-09 -9.53611148e-27 -1.23361691e-09] [-3.54710317e-09 9.53611148e-27 1.23361691e-09] [ 3.54710317e-09 -9.53611148e-27 -1.23361691e-09] [-3.54710317e-09 9.53611148e-27 1.23361691e-09] [-2.35325291e-09 -5.89692745e-26 -4.32642375e-09] [ 2.35325291e-09 5.89692745e-26 4.32642375e-09] [-2.35325291e-09 -5.89692745e-26 -4.32642375e-09] [ 2.35325291e-09 5.89692745e-26 4.32642375e-09] [ 2.95254545e-09 1.42744835e-26 7.23351975e-10] [-2.95254545e-09 -1.42749002e-26 -7.23351975e-10] [ 2.95254545e-09 1.42749002e-26 7.23351975e-10] [-2.95254545e-09 -1.42749002e-26 -7.23351975e-10] [ 1.59079510e-09 8.26299261e-26 6.29437189e-09] [-1.59079510e-09 -8.26299261e-26 -6.29437189e-09] [ 1.59079510e-09 8.26299261e-26 6.29437189e-09] [-1.59079510e-09 -8.26299261e-26 -6.29437189e-09] [ 4.68620830e-09 8.53551157e-26 6.08826620e-09] [-4.68620830e-09 -8.53551157e-26 -6.08826620e-09] [ 4.68620830e-09 8.53551157e-26 6.08826620e-09] [-4.68620830e-09 -8.53551157e-26 -6.08826620e-09] [ 2.37531646e-09 5.63529490e-28 -2.78540542e-10] [-2.37531646e-09 -5.63668400e-28 2.78540542e-10] [ 2.37531646e-09 5.63390580e-28 -2.78540542e-10] [-2.37531646e-09 -5.63946219e-28 2.78540542e-10] [-1.04324583e-09 4.89812651e-27 5.27769756e-10] [ 1.04324583e-09 -4.89812651e-27 -5.27769756e-10] [-1.04324583e-09 4.89812651e-27 5.27769756e-10] [ 1.04324583e-09 -4.89812651e-27 -5.27769756e-10] [-3.33182223e-10 5.57639021e-26 4.43909263e-09] [ 3.33182223e-10 -5.57639021e-26 -4.43909263e-09] [-3.33182223e-10 5.57639021e-26 4.43909263e-09] [ 3.33182223e-10 -5.57639021e-26 -4.43909263e-09] [ 3.22981256e-09 4.97267625e-26 3.47918421e-09] [-3.22981256e-09 -4.97278738e-26 -3.47918421e-09] [ 3.22981256e-09 4.97267625e-26 3.47918421e-09] [-3.22981256e-09 -4.97278738e-26 -3.47918421e-09] [ 4.39898552e-09 -3.39910589e-26 -3.27630741e-09] [-4.39898552e-09 3.39910589e-26 3.27630741e-09] [ 4.39898552e-09 -3.39910589e-26 -3.27630741e-09] [-4.39898552e-09 3.39910589e-26 3.27630741e-09]] stress = [-3.73466490e-11 2.67447272e-11 4.87332285e-11 -2.07224336e-28 5.11462805e-11 6.77308605e-28] energy per atom = -15.404019039618804 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0