element(s): ['O', 'Ti'] AFLOW prototype label: A2B_mC24_12_4i_2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.4506', '0.30788878', '0.98488426', '148.8118', '0.62834524', '0.99694221', '0.8881536', '0.65162254', '0.81486007', '0.37381444', '0.43297478', '0.29269311', '0.40975345', '0.71451804', '0.10562912', '0.70743564'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0.62834524 0. 0.99694221] [0.8881536 0. 0.65162254] [0.81486007 0. 0.37381444] [0.43297478 0. 0.29269311] [0.40975345 0. 0.71451804] [0.10562912 0. 0.70743564]] spacegroup = 12 cell = [[12.4506, 0, 0], [0, 3.8334, 0], [-10.490126720841, 0, 6.350094104869]] ========================================= Step Time Energy fmax BFGS: 0 23:22:05 -76.321192 2.166321 BFGS: 1 23:22:05 -77.035506 1.889678 BFGS: 2 23:22:05 -78.074614 1.900254 BFGS: 3 23:22:05 -78.931403 1.850960 BFGS: 4 23:22:05 -79.646310 1.640786 BFGS: 5 23:22:06 -80.138014 1.362385 BFGS: 6 23:22:06 -80.533629 1.250262 BFGS: 7 23:22:06 -80.882999 1.162466 BFGS: 8 23:22:06 -81.210530 1.030448 BFGS: 9 23:22:06 -81.522530 1.071344 BFGS: 10 23:22:06 -81.846010 1.149663 BFGS: 11 23:22:06 -82.177112 1.264640 BFGS: 12 23:22:06 -82.515565 1.397292 BFGS: 13 23:22:06 -82.847431 1.538793 BFGS: 14 23:22:06 -83.182524 1.615651 BFGS: 15 23:22:07 -83.498881 1.767581 BFGS: 16 23:22:07 -83.785197 1.992192 BFGS: 17 23:22:07 -84.046414 2.189884 BFGS: 18 23:22:07 -84.299361 2.330828 BFGS: 19 23:22:07 -84.553813 2.454639 BFGS: 20 23:22:07 -84.807244 2.614244 BFGS: 21 23:22:07 -85.061479 2.786205 BFGS: 22 23:22:07 -85.340060 2.957368 BFGS: 23 23:22:07 -85.659970 3.124840 BFGS: 24 23:22:07 -86.043288 3.306184 BFGS: 25 23:22:08 -86.501108 3.502747 BFGS: 26 23:22:08 -87.035043 3.679794 BFGS: 27 23:22:08 -87.645849 3.830949 BFGS: 28 23:22:08 -88.331644 3.951019 BFGS: 29 23:22:08 -89.071946 4.033706 BFGS: 30 23:22:08 -89.853243 4.075896 BFGS: 31 23:22:08 -90.667155 4.085164 BFGS: 32 23:22:09 -91.507364 4.065713 BFGS: 33 23:22:09 -92.361389 4.026708 BFGS: 34 23:22:09 -93.225293 3.982527 BFGS: 35 23:22:09 -94.100213 3.954340 BFGS: 36 23:22:09 -94.991717 3.909462 BFGS: 37 23:22:09 -95.899745 3.847200 BFGS: 38 23:22:09 -96.829561 3.836748 BFGS: 39 23:22:10 -97.776206 3.904217 BFGS: 40 23:22:10 -98.711578 3.991829 BFGS: 41 23:22:10 -99.638367 4.049726 BFGS: 42 23:22:10 -100.547196 4.089410 BFGS: 43 23:22:10 -101.406612 4.128764 BFGS: 44 23:22:10 -102.252811 4.151056 BFGS: 45 23:22:11 -103.083323 4.157730 BFGS: 46 23:22:11 -103.896494 4.156743 BFGS: 47 23:22:11 -104.689827 4.161073 BFGS: 48 23:22:11 -105.479805 4.174543 BFGS: 49 23:22:11 -106.275257 4.186839 BFGS: 50 23:22:11 -107.074264 4.194674 BFGS: 51 23:22:12 -107.873410 4.193251 BFGS: 52 23:22:12 -108.672289 4.235998 BFGS: 53 23:22:12 -109.472100 4.284585 BFGS: 54 23:22:12 -110.259135 4.320444 BFGS: 55 23:22:12 -111.047867 4.309361 BFGS: 56 23:22:12 -111.835866 4.253805 BFGS: 57 23:22:12 -112.582488 4.191133 BFGS: 58 23:22:13 -113.288628 4.215039 BFGS: 59 23:22:13 -113.985238 4.274132 BFGS: 60 23:22:13 -114.707159 4.329595 BFGS: 61 23:22:13 -115.422765 4.372172 BFGS: 62 23:22:13 -116.134980 4.534188 BFGS: 63 23:22:13 -116.841486 4.688215 BFGS: 64 23:22:14 -117.551542 4.897000 BFGS: 65 23:22:14 -118.305379 5.110101 BFGS: 66 23:22:14 -119.157022 5.336320 BFGS: 67 23:22:14 -120.187846 5.538669 BFGS: 68 23:22:14 -121.431010 5.594750 BFGS: 69 23:22:14 -122.784047 5.524881 BFGS: 70 23:22:14 -124.132897 5.470272 BFGS: 71 23:22:15 -125.508599 5.237500 BFGS: 72 23:22:15 -126.807015 5.582006 BFGS: 73 23:22:15 -128.139279 4.915917 BFGS: 74 23:22:15 -128.979371 4.815089 BFGS: 75 23:22:15 -129.725864 4.955210 BFGS: 76 23:22:15 -130.467912 5.049499 BFGS: 77 23:22:16 -131.231144 5.109846 BFGS: 78 23:22:16 -131.992271 5.251479 BFGS: 79 23:22:16 -132.736468 5.441811 BFGS: 80 23:22:16 -133.447392 5.648224 BFGS: 81 23:22:16 -134.129435 5.889995 BFGS: 82 23:22:16 -134.806908 6.144984 BFGS: 83 23:22:17 -135.503169 6.428679 BFGS: 84 23:22:17 -136.232106 6.702717 BFGS: 85 23:22:17 -136.999767 6.991395 BFGS: 86 23:22:17 -137.828907 7.271689 BFGS: 87 23:22:17 -138.725661 7.507932 BFGS: 88 23:22:18 -139.695402 7.716410 BFGS: 89 23:22:18 -140.743324 7.908250 BFGS: 90 23:22:18 -141.870310 8.068173 BFGS: 91 23:22:18 -143.069319 8.208754 BFGS: 92 23:22:18 -144.342723 8.321765 BFGS: 93 23:22:19 -145.690400 8.416478 BFGS: 94 23:22:19 -147.118044 8.495063 BFGS: 95 23:22:19 -148.630032 8.551837 BFGS: 96 23:22:19 -150.226558 8.580223 BFGS: 97 23:22:19 -151.905174 8.577570 BFGS: 98 23:22:20 -153.661950 8.523621 BFGS: 99 23:22:20 -155.500704 8.418666 BFGS: 100 23:22:20 -157.478019 8.272548 BFGS: 101 23:22:20 -159.436512 8.108286 BFGS: 102 23:22:20 -161.268321 7.970155 BFGS: 103 23:22:20 -162.874729 7.986676 BFGS: 104 23:22:21 -164.584396 8.041727 BFGS: 105 23:22:21 -166.209584 8.094789 BFGS: 106 23:22:21 -167.844912 8.165421 BFGS: 107 23:22:21 -169.440888 8.202991 BFGS: 108 23:22:21 -171.014865 8.232258 BFGS: 109 23:22:22 -172.622329 8.276738 BFGS: 110 23:22:22 -174.278995 8.315183 BFGS: 111 23:22:22 -175.961194 8.335176 BFGS: 112 23:22:22 -177.688341 8.355271 BFGS: 113 23:22:22 -179.460005 8.357067 BFGS: 114 23:22:22 -181.271838 8.341396 BFGS: 115 23:22:23 -183.151028 8.305530 BFGS: 116 23:22:23 -185.005852 8.226412 BFGS: 117 23:22:23 -186.507968 8.114300 BFGS: 118 23:22:23 -187.798983 8.022081 BFGS: 119 23:22:23 -189.168021 7.931268 BFGS: 120 23:22:24 -190.497889 7.787563 BFGS: 121 23:22:24 -191.843999 7.613965 BFGS: 122 23:22:24 -193.197457 7.413593 BFGS: 123 23:22:24 -194.538911 7.186816 BFGS: 124 23:22:24 -195.845760 6.920896 BFGS: 125 23:22:25 -196.907421 6.560048 BFGS: 126 23:22:25 -198.167777 6.247685 BFGS: 127 23:22:25 -199.269024 5.952238 BFGS: 128 23:22:25 -200.406055 5.620667 BFGS: 129 23:22:25 -201.444932 5.280689 BFGS: 130 23:22:26 -202.371455 5.195596 BFGS: 131 23:22:26 -203.247647 5.471029 BFGS: 132 23:22:26 -204.148610 5.735701 BFGS: 133 23:22:26 -205.054660 5.963783 BFGS: 134 23:22:27 -205.965792 6.128029 BFGS: 135 23:22:27 -206.925089 5.798621 BFGS: 136 23:22:27 -207.875431 15.325905 BFGS: 137 23:22:27 -209.293319 22.269295 BFGS: 138 23:22:27 -210.363697 19.604505 BFGS: 139 23:22:27 -211.277808 13.918218 BFGS: 140 23:22:28 -212.269191 21.064509 BFGS: 141 23:22:28 -213.958574 41.752865 BFGS: 142 23:22:28 -216.445334 104.221996 BFGS: 143 23:22:28 -218.501533 56.412355 BFGS: 144 23:22:28 -221.327138 27.315522 BFGS: 145 23:22:29 -223.909140 20.551210 BFGS: 146 23:22:29 -225.878479 17.219467 BFGS: 147 23:22:29 -227.789473 15.321545 BFGS: 148 23:22:29 -229.610226 13.924608 BFGS: 149 23:22:29 -231.229607 12.995122 BFGS: 150 23:22:29 -232.971425 12.171160 BFGS: 151 23:22:30 -234.757690 11.416278 BFGS: 152 23:22:30 -236.268081 10.811124 BFGS: 153 23:22:30 -237.370170 10.417340 BFGS: 154 23:22:30 -238.395869 10.379434 BFGS: 155 23:22:30 -239.295245 10.328593 BFGS: 156 23:22:31 -240.136433 10.258793 BFGS: 157 23:22:31 -240.965481 10.172594 BFGS: 158 23:22:31 -242.088552 9.974120 BFGS: 159 23:22:31 -243.145507 9.840465 BFGS: 160 23:22:31 -243.951755 9.852846 BFGS: 161 23:22:31 -244.694825 9.892677 BFGS: 162 23:22:32 -245.387046 9.955999 BFGS: 163 23:22:32 -246.030654 10.031276 BFGS: 164 23:22:32 -246.635874 10.105067 BFGS: 165 23:22:32 -247.209863 10.163295 BFGS: 166 23:22:32 -247.763915 10.210809 BFGS: 167 23:22:33 -248.295727 10.253582 BFGS: 168 23:22:33 -248.822896 10.282542 BFGS: 169 23:22:33 -249.323021 10.325682 BFGS: 170 23:22:33 -249.860405 10.320322 BFGS: 171 23:22:33 -250.347727 10.332125 BFGS: 172 23:22:34 -250.845672 10.324792 BFGS: 173 23:22:34 -251.334408 10.319527 BFGS: 174 23:22:34 -251.828054 10.292314 BFGS: 175 23:22:34 -252.313447 10.303874 BFGS: 176 23:22:34 -252.805694 10.255231 BFGS: 177 23:22:35 -253.301481 59.877733 BFGS: 178 23:22:35 -253.808630 35.045776 BFGS: 179 23:22:35 -254.307666 10.148913 BFGS: 180 23:22:35 -254.897602 10.005253 BFGS: 181 23:22:35 -255.510563 10.018881 BFGS: 182 23:22:36 -256.183241 10.145506 BFGS: 183 23:22:36 -256.916186 10.263991 BFGS: 184 23:22:36 -257.674174 12.402167 BFGS: 185 23:22:36 -258.412037 15.176342 BFGS: 186 23:22:36 -259.200086 19.531658 BFGS: 187 23:22:37 -259.934317 22.724769 BFGS: 188 23:22:37 -260.718207 28.095368 BFGS: 189 23:22:37 -261.516410 35.458627 BFGS: 190 23:22:37 -262.330102 49.062234 BFGS: 191 23:22:37 -263.635328 59.111143 BFGS: 192 23:22:38 -264.774357 99.088312 BFGS: 193 23:22:38 -265.508300 92.174029 BFGS: 194 23:22:38 -266.863995 308.125097 BFGS: 195 23:22:38 -268.053345 209.423754 BFGS: 196 23:22:38 -269.231429 277.300187 BFGS: 197 23:22:39 -270.385408 277.198334 BFGS: 198 23:22:39 -271.574219 257.303738 BFGS: 199 23:22:39 -272.718675 244.046393 BFGS: 200 23:22:39 -273.830258 232.227225 BFGS: 201 23:22:40 -274.918854 221.737178 BFGS: 202 23:22:40 -276.034036 210.826917 BFGS: 203 23:22:40 -277.177945 200.613174 BFGS: 204 23:22:40 -278.345653 191.331590 BFGS: 205 23:22:41 -279.533406 183.024592 BFGS: 206 23:22:41 -280.738127 175.709480 BFGS: 207 23:22:41 -281.957191 169.387314 BFGS: 208 23:22:41 -283.187771 164.056703 BFGS: 209 23:22:41 -284.426966 159.700231 BFGS: 210 23:22:42 -285.671099 156.304324 BFGS: 211 23:22:42 -286.904206 153.852701 BFGS: 212 23:22:42 -288.115416 152.222740 BFGS: 213 23:22:42 -289.339775 150.531192 BFGS: 214 23:22:43 -290.564538 149.010083 BFGS: 215 23:22:43 -291.786496 147.590438 BFGS: 216 23:22:43 -293.000251 146.231920 BFGS: 217 23:22:43 -294.200819 144.846698 BFGS: 218 23:22:43 -295.384654 143.377146 BFGS: 219 23:22:44 -296.545024 141.790314 BFGS: 220 23:22:44 -297.677651 140.067333 BFGS: 221 23:22:44 -298.781510 138.201821 BFGS: 222 23:22:44 -299.885002 136.498144 BFGS: 223 23:22:44 -301.088026 136.638166 BFGS: 224 23:22:45 -302.678531 146.470463 BFGS: 225 23:22:45 -304.529963 163.331801 BFGS: 226 23:22:45 -305.296248 182.949913 BFGS: 227 23:22:45 -306.731428 209.082461 BFGS: 228 23:22:45 -308.206276 243.851612 BFGS: 229 23:22:46 -309.679067 276.290659 BFGS: 230 23:22:46 -310.841297 300.880776 BFGS: 231 23:22:46 -311.881047 281.381164 BFGS: 232 23:22:46 -312.847743 184.648792 BFGS: 233 23:22:46 -313.790450 33.560176 BFGS: 234 23:22:47 -314.725522 162.241096 BFGS: 235 23:22:47 -315.681973 122.828988 BFGS: 236 23:22:47 -316.655436 124.242994 BFGS: 237 23:22:47 -317.638526 109.597146 BFGS: 238 23:22:47 -318.627024 102.109132 BFGS: 239 23:22:48 -319.626589 90.257797 BFGS: 240 23:22:48 -320.679004 74.614411 BFGS: 241 23:22:48 -321.815502 61.569110 BFGS: 242 23:22:48 -323.062555 50.688849 BFGS: 243 23:22:48 -324.432646 39.709373 BFGS: 244 23:22:49 -325.940166 29.129626 BFGS: 245 23:22:49 -327.581829 21.697806 BFGS: 246 23:22:49 -329.231921 17.562279 BFGS: 247 23:22:49 -330.794416 15.819281 BFGS: 248 23:22:49 -332.177445 16.499440 BFGS: 249 23:22:49 -333.515780 17.454686 BFGS: 250 23:22:50 -334.829353 20.458777 BFGS: 251 23:22:50 -336.133901 25.788893 BFGS: 252 23:22:50 -337.442834 33.676523 BFGS: 253 23:22:50 -338.769162 44.164648 BFGS: 254 23:22:50 -340.116627 56.302879 BFGS: 255 23:22:51 -341.481452 68.489955 BFGS: 256 23:22:51 -342.861899 78.474370 BFGS: 257 23:22:51 -344.246950 82.602068 BFGS: 258 23:22:51 -345.715679 81.350047 BFGS: 259 23:22:51 -347.332978 74.982444 BFGS: 260 23:22:52 -349.120522 66.708702 BFGS: 261 23:22:52 -351.031366 61.471516 BFGS: 262 23:22:52 -352.946961 63.290847 BFGS: 263 23:22:52 -354.875516 74.593040 BFGS: 264 23:22:52 -357.254914 104.036428 BFGS: 265 23:22:53 -360.249060 150.266826 BFGS: 266 23:22:53 -363.985628 181.747882 BFGS: 267 23:22:53 -367.676133 176.253311 BFGS: 268 23:22:53 -371.222421 173.896727 BFGS: 269 23:22:53 -374.711892 184.563867 BFGS: 270 23:22:54 -378.239384 202.842829 BFGS: 271 23:22:54 -382.899848 214.775929 BFGS: 272 23:22:54 -385.328806 222.722522 BFGS: 273 23:22:54 -386.714927 254.498905 BFGS: 274 23:22:54 -388.546007 247.651850 BFGS: 275 23:22:55 -390.437928 234.671955 BFGS: 276 23:22:55 -392.192003 213.763178 BFGS: 277 23:22:55 -393.581549 185.545770 BFGS: 278 23:22:55 -394.649639 145.415287 BFGS: 279 23:22:55 -395.631422 89.081455 BFGS: 280 23:22:55 -396.573904 90.049826 BFGS: 281 23:22:56 -397.503767 95.337930 BFGS: 282 23:22:56 -398.426611 98.468633 BFGS: 283 23:22:56 -399.337893 100.044721 BFGS: 284 23:22:56 -400.227345 109.661490 BFGS: 285 23:22:56 -401.091079 129.322379 BFGS: 286 23:22:57 -401.922518 143.326945 BFGS: 287 23:22:57 -402.722826 152.791258 BFGS: 288 23:22:57 -403.488293 159.199510 BFGS: 289 23:22:57 -404.223885 163.278156 BFGS: 290 23:22:57 -404.926597 166.052168 BFGS: 291 23:22:58 -405.604720 167.911498 BFGS: 292 23:22:58 -406.254494 169.549977 BFGS: 293 23:22:58 -406.886115 170.492747 BFGS: 294 23:22:58 -407.494397 171.622253 BFGS: 295 23:22:58 -408.091577 172.229422 BFGS: 296 23:22:58 -408.670308 173.287508 BFGS: 297 23:22:59 -409.243632 173.845624 BFGS: 298 23:22:59 -409.804238 174.771267 BFGS: 299 23:22:59 -410.361997 175.371520 BFGS: 300 23:22:59 -410.912591 176.182769 BFGS: 301 23:22:59 -411.463631 177.029940 BFGS: 302 23:23:00 -412.012865 178.014524 BFGS: 303 23:23:00 -412.562141 179.086995 BFGS: 304 23:23:00 -413.111611 180.429098 BFGS: 305 23:23:00 -413.661024 182.140062 BFGS: 306 23:23:00 -414.209843 184.217732 BFGS: 307 23:23:01 -414.757816 186.554861 BFGS: 308 23:23:01 -415.304799 188.954005 BFGS: 309 23:23:01 -415.851177 191.154561 BFGS: 310 23:23:01 -416.396872 192.872107 BFGS: 311 23:23:01 -416.944889 193.657400 BFGS: 312 23:23:02 -417.501134 192.749109 BFGS: 313 23:23:02 -418.081760 188.995287 BFGS: 314 23:23:02 -418.711301 179.194312 BFGS: 315 23:23:02 -419.068360 172.090641 BFGS: 316 23:23:02 -420.349132 146.932848 BFGS: 317 23:23:03 -421.779770 122.945335 BFGS: 318 23:23:03 -420.908777 5769.582425 BFGS: 319 23:23:03 -421.503784 149.115065 BFGS: 320 23:23:03 -423.125206 179.324857 BFGS: 321 23:23:03 -424.694312 231.503417 BFGS: 322 23:23:04 -426.120610 188.791694 BFGS: 323 23:23:04 -427.373697 177.001054 BFGS: 324 23:23:04 -428.547962 196.141597 BFGS: 325 23:23:04 -429.681282 207.385851 BFGS: 326 23:23:04 -430.784888 214.561994 BFGS: 327 23:23:05 -431.862070 219.154123 BFGS: 328 23:23:05 -432.914168 221.966689 BFGS: 329 23:23:05 -433.941992 223.480075 BFGS: 330 23:23:05 -434.946140 223.958408 BFGS: 331 23:23:05 -435.927474 223.596847 BFGS: 332 23:23:06 -436.887250 222.584757 BFGS: 333 23:23:06 -437.826758 221.067424 BFGS: 334 23:23:06 -438.605464 219.150070 BFGS: 335 23:23:06 -439.376736 214.703080 BFGS: 336 23:23:06 -440.105219 210.014479 BFGS: 337 23:23:06 -440.778690 204.987007 BFGS: 338 23:23:07 -441.399769 199.458967 BFGS: 339 23:23:07 -441.976549 193.303021 BFGS: 340 23:23:07 -442.510267 186.462643 BFGS: 341 23:23:07 -443.002343 179.051319 BFGS: 342 23:23:07 -443.457100 171.151500 BFGS: 343 23:23:07 -443.870606 162.674418 BFGS: 344 23:23:07 -444.265916 152.853524 BFGS: 345 23:23:08 -444.630167 143.203582 BFGS: 346 23:23:08 -444.997925 132.445630 BFGS: 347 23:23:08 -445.369359 121.146333 BFGS: 348 23:23:08 -445.759545 108.815201 BFGS: 349 23:23:08 -446.181929 95.779940 BFGS: 350 23:23:08 -446.660571 81.787155 BFGS: 351 23:23:09 -447.225253 66.940928 BFGS: 352 23:23:09 -447.887697 51.734441 BFGS: 353 23:23:09 -448.658864 39.058973 BFGS: 354 23:23:09 -449.548496 46.168788 BFGS: 355 23:23:09 -450.488457 64.995871 BFGS: 356 23:23:09 -451.333143 91.995162 BFGS: 357 23:23:09 -452.003431 85.868621 BFGS: 358 23:23:10 -452.641792 79.789465 BFGS: 359 23:23:10 -453.324298 114.447582 BFGS: 360 23:23:10 -454.117934 200.069576 BFGS: 361 23:23:10 -455.034566 255.632535 BFGS: 362 23:23:10 -455.979173 510.187886 BFGS: 363 23:23:10 -454.107800 560.365929 BFGS: 364 23:23:10 -457.815964 543.057582 BFGS: 365 23:23:11 -459.782971 381.144208 BFGS: 366 23:23:11 -461.559394 245.761913 BFGS: 367 23:23:11 -462.560349 158.339636 BFGS: 368 23:23:11 -463.154038 104.013113 BFGS: 369 23:23:11 -463.673387 58.278081 BFGS: 370 23:23:11 -464.114666 28.207774 BFGS: 371 23:23:11 -464.508464 48.840409 BFGS: 372 23:23:12 -464.882681 84.226821 BFGS: 373 23:23:12 -465.249822 115.417138 BFGS: 374 23:23:12 -465.615960 140.489204 BFGS: 375 23:23:12 -465.982422 159.708700 BFGS: 376 23:23:12 -466.346319 173.463691 BFGS: 377 23:23:12 -466.711430 184.679047 BFGS: 378 23:23:12 -467.117176 194.504968 BFGS: 379 23:23:12 -467.600942 200.568560 BFGS: 380 23:23:13 -468.190733 202.965189 BFGS: 381 23:23:13 -468.913335 203.702622 BFGS: 382 23:23:13 -469.784764 202.118969 BFGS: 383 23:23:13 -470.820325 200.895683 BFGS: 384 23:23:13 -472.024485 197.330153 BFGS: 385 23:23:13 -473.394953 195.268658 BFGS: 386 23:23:13 -474.827347 192.078690 BFGS: 387 23:23:14 -476.306618 190.524243 BFGS: 388 23:23:14 -477.780149 187.488134 BFGS: 389 23:23:14 -479.211237 186.490335 BFGS: 390 23:23:14 -480.578062 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38.769312 BFGS: 1497 23:25:43 -503.310123 115.173862 BFGS: 1498 23:25:43 -500.729402 1756.914392 BFGS: 1499 23:25:43 -498.954400 317.954052 BFGS: 1500 23:25:43 -498.180639 202.546376 BFGS: 1501 23:25:43 -499.820581 168.625375 BFGS: 1502 23:25:43 -500.377949 107.687814 BFGS: 1503 23:25:43 -500.984643 344.712408 BFGS: 1504 23:25:43 -502.065446 367.722461 BFGS: 1505 23:25:43 -502.301079 3723.847830 BFGS: 1506 23:25:43 -502.165116 393.975875 BFGS: 1507 23:25:44 -502.232345 368.733615 BFGS: 1508 23:25:44 -502.301746 361.220506 BFGS: 1509 23:25:44 -500.229482 217.377518 BFGS: 1510 23:25:44 -498.679985 238.354840 BFGS: 1511 23:25:44 -499.819049 482.568192 BFGS: 1512 23:25:44 -500.161121 274.492801 BFGS: 1513 23:25:44 -501.302402 205.592442 BFGS: 1514 23:25:44 -501.638904 251.275146 BFGS: 1515 23:25:44 -494.607423 245.379380 BFGS: 1516 23:25:44 -502.455728 235.792706 BFGS: 1517 23:25:45 -500.818432 356.680019 BFGS: 1518 23:25:45 -502.568190 464.557467 BFGS: 1519 23:25:45 -498.266144 193.163828 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-504.158571 330.005063 BFGS: 1754 23:26:08 -504.160386 1387.806058 BFGS: 1755 23:26:09 -504.163647 445.919439 BFGS: 1756 23:26:09 -504.165449 506.398651 BFGS: 1757 23:26:09 -504.184419 258.338946 BFGS: 1758 23:26:09 -500.435230 215.264501 BFGS: 1759 23:26:09 -504.124827 972.824679 BFGS: 1760 23:26:09 -504.167590 800.463821 BFGS: 1761 23:26:09 -504.186805 694.437495 BFGS: 1762 23:26:09 -504.169578 808.722351 BFGS: 1763 23:26:09 -504.171344 821.841168 BFGS: 1764 23:26:10 -503.020111 41524.951587 BFGS: 1765 23:26:10 -501.898531 471.005937 BFGS: 1766 23:26:10 -501.951460 2024.751149 BFGS: 1767 23:26:10 -502.173788 2025.675579 BFGS: 1768 23:26:10 -501.227314 646.484425 BFGS: 1769 23:26:10 -501.571890 301.823402 BFGS: 1770 23:26:10 -502.825310 773.131486 BFGS: 1771 23:26:10 -501.969262 2283.046798 BFGS: 1772 23:26:10 -497.818155 857.323647 BFGS: 1773 23:26:11 -500.250136 1181.709904 BFGS: 1774 23:26:11 -500.081837 868.195229 BFGS: 1775 23:26:11 -500.453804 6368.311309 BFGS: 1776 23:26:11 -502.041438 858.496873 BFGS: 1777 23:26:11 -502.926147 748.394229 BFGS: 1778 23:26:11 -501.143908 299.746051 BFGS: 1779 23:26:11 -501.917264 1388.939695 BFGS: 1780 23:26:11 -501.772139 2840.447712 BFGS: 1781 23:26:11 -487.574771 283.559985 BFGS: 1782 23:26:11 -490.659005 397.435715 BFGS: 1783 23:26:12 -479.297161 440.118094 BFGS: 1784 23:26:12 -481.251767 369.946708 BFGS: 1785 23:26:12 -487.859418 445.614628 BFGS: 1786 23:26:12 -482.783909 206.662719 BFGS: 1787 23:26:12 -487.223729 306.503312 BFGS: 1788 23:26:12 -489.148996 378.139153 BFGS: 1789 23:26:12 -495.927702 936.437007 BFGS: 1790 23:26:12 -498.073545 665.010469 BFGS: 1791 23:26:12 -502.648669 4333.077659 BFGS: 1792 23:26:13 -499.496958 810.975044 BFGS: 1793 23:26:13 -499.712806 686.428978 BFGS: 1794 23:26:13 -502.531891 715.324738 BFGS: 1795 23:26:13 -499.166601 1192.262397 BFGS: 1796 23:26:13 -500.837002 10206.080420 BFGS: 1797 23:26:13 -502.254784 641.620876 BFGS: 1798 23:26:13 -502.981316 552.989536 BFGS: 1799 23:26:13 -503.679953 1150.510039 BFGS: 1800 23:26:14 -503.777465 381.144532 BFGS: 1801 23:26:14 -503.830827 633.110919 BFGS: 1802 23:26:14 -503.864950 987.254475 BFGS: 1803 23:26:14 -503.876659 908.929302 BFGS: 1804 23:26:14 -503.905714 799.324096 BFGS: 1805 23:26:14 -503.951301 580.127939 BFGS: 1806 23:26:14 -504.041418 304.397429 BFGS: 1807 23:26:14 -504.115955 383.380658 BFGS: 1808 23:26:14 -504.064312 3485.183812 BFGS: 1809 23:26:14 -504.166522 855.142113 BFGS: 1810 23:26:14 -504.173835 45.704343 BFGS: 1811 23:26:15 -504.185853 75.251223 BFGS: 1812 23:26:15 -504.192807 25.076206 BFGS: 1813 23:26:15 -504.192843 25.112230 BFGS: 1814 23:26:15 -504.192851 25.106398 BFGS: 1815 23:26:15 -504.192855 25.094338 BFGS: 1816 23:26:15 -504.192858 25.093171 BFGS: 1817 23:26:15 -504.192943 49.247798 BFGS: 1818 23:26:15 -504.193078 84.838944 BFGS: 1819 23:26:15 -504.194176 286.077742 BFGS: 1820 23:26:15 -504.196073 445.567915 BFGS: 1821 23:26:16 -504.203220 1674.100812 Minimization stalled after 1822 steps. Maximum force component: 2569.7085052919 eV/Angstrom Maximum stress component: 1.2327644749535511 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[4.99299475e-01 0.00000000e+00 9.99194390e-01] [5.00700525e-01 6.29606228e-26 8.05609532e-04] [9.99299475e-01 5.00000000e-01 9.99194390e-01] [7.00524653e-04 5.00000000e-01 8.05609532e-04] [5.02145287e-01 9.49468697e-28 2.50213807e-03] [4.97854713e-01 2.49910635e-27 9.97497862e-01] [2.14528667e-03 5.00000000e-01 2.50213807e-03] [9.97854713e-01 5.00000000e-01 9.97497862e-01] [4.99300010e-01 5.04908981e-32 9.99194844e-01] [5.00699990e-01 0.00000000e+00 8.05156290e-04] [9.99300010e-01 5.00000000e-01 9.99194844e-01] [6.99989688e-04 5.00000000e-01 8.05156290e-04] [5.03330190e-01 1.56673889e-31 3.94384137e-03] [4.96669810e-01 0.00000000e+00 9.96056159e-01] [3.33018995e-03 5.00000000e-01 3.94384137e-03] [9.96669810e-01 5.00000000e-01 9.96056159e-01] [3.25748324e-01 3.20844791e-32 6.43946872e-01] [6.74251676e-01 7.94820049e-32 3.56053128e-01] [8.25748324e-01 5.00000000e-01 6.43946872e-01] [1.74251676e-01 5.00000000e-01 3.56053128e-01] [1.04465144e-01 0.00000000e+00 6.55955312e-01] [8.95534856e-01 8.38571612e-32 3.44044688e-01] [6.04465144e-01 5.00000000e-01 6.55955312e-01] [3.95534856e-01 5.00000000e-01 3.44044688e-01]] cellpar = Cell([[7.887539516756873, 3.0394641672444316e-18, 1.283915584954163], [8.208399365058182e-18, 4.225889654096357, 3.008398355349997e-17], [-7.896481238958471, 4.75871584726571e-17, 5.481509434129494]]) forces = [[-2.54911612e+03 -1.04588504e-15 -4.23437341e+02] [ 2.54911612e+03 1.04588504e-15 4.23437341e+02] [-2.54911612e+03 -1.04588504e-15 -4.23437341e+02] [ 2.54911612e+03 1.04588504e-15 4.23437341e+02] [-1.41154156e+01 -1.35191760e-16 -1.96395216e+01] [ 1.41154156e+01 1.35191760e-16 1.96395216e+01] [-1.41154156e+01 -1.35191760e-16 -1.96395216e+01] [ 1.41154156e+01 1.35191760e-16 1.96395216e+01] [ 2.56970851e+03 1.15391013e-15 4.40166667e+02] [-2.56970851e+03 -1.15391014e-15 -4.40166667e+02] [ 2.56970851e+03 1.15391013e-15 4.40166667e+02] [-2.56970851e+03 -1.15391014e-15 -4.40166667e+02] [ 6.66445863e+00 -1.76846543e-16 -2.28945575e+01] [-6.66445863e+00 1.76846543e-16 2.28945575e+01] [ 6.66445863e+00 -1.76846543e-16 -2.28945575e+01] [-6.66445863e+00 1.76846543e-16 2.28945575e+01] [-1.97447724e+01 1.88529422e-17 3.22672901e-01] [ 1.97447724e+01 -1.88529422e-17 -3.22672901e-01] [-1.97447724e+01 1.88529422e-17 3.22672901e-01] [ 1.97447724e+01 -1.88529422e-17 -3.22672901e-01] [-2.01200677e-01 -1.02321257e-16 -1.36979718e+01] [ 2.01200677e-01 1.02321257e-16 1.36979718e+01] [-2.01200677e-01 -1.02321257e-16 -1.36979718e+01] [ 2.01200677e-01 1.02321257e-16 1.36979718e+01]] stress = [ 9.88295406e-02 -6.58900581e-01 5.90963756e-01 2.31867194e-18 -1.23276447e+00 -6.34760018e-19] energy per atom = -21.00846751791544 ===============================================