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 11:29:45 -76.321192 2.1663 BFGS: 1 11:29:45 -77.035506 1.8897 BFGS: 2 11:29:45 -78.074614 1.9003 BFGS: 3 11:29:45 -78.931403 1.8510 BFGS: 4 11:29:45 -79.646310 1.6408 BFGS: 5 11:29:45 -80.138014 1.3624 BFGS: 6 11:29:45 -80.533629 1.2503 BFGS: 7 11:29:45 -80.882999 1.1625 BFGS: 8 11:29:45 -81.210530 1.0304 BFGS: 9 11:29:45 -81.522530 1.0713 BFGS: 10 11:29:45 -81.846010 1.1497 BFGS: 11 11:29:45 -82.177112 1.2646 BFGS: 12 11:29:45 -82.515565 1.3973 BFGS: 13 11:29:45 -82.847431 1.5388 BFGS: 14 11:29:45 -83.182524 1.6157 BFGS: 15 11:29:45 -83.498881 1.7676 BFGS: 16 11:29:45 -83.785197 1.9922 BFGS: 17 11:29:45 -84.046414 2.1899 BFGS: 18 11:29:45 -84.299361 2.3308 BFGS: 19 11:29:45 -84.553813 2.4546 BFGS: 20 11:29:45 -84.807244 2.6142 BFGS: 21 11:29:45 -85.061479 2.7862 BFGS: 22 11:29:45 -85.340060 2.9574 BFGS: 23 11:29:45 -85.659970 3.1248 BFGS: 24 11:29:45 -86.043288 3.3062 BFGS: 25 11:29:45 -86.501108 3.5027 BFGS: 26 11:29:45 -87.035043 3.6798 BFGS: 27 11:29:45 -87.645849 3.8309 BFGS: 28 11:29:45 -88.331644 3.9510 BFGS: 29 11:29:45 -89.071946 4.0337 BFGS: 30 11:29:45 -89.853243 4.0759 BFGS: 31 11:29:45 -90.667155 4.0852 BFGS: 32 11:29:45 -91.507364 4.0657 BFGS: 33 11:29:45 -92.361389 4.0267 BFGS: 34 11:29:45 -93.225293 3.9825 BFGS: 35 11:29:45 -94.100213 3.9543 BFGS: 36 11:29:45 -94.991717 3.9095 BFGS: 37 11:29:45 -95.899745 3.8472 BFGS: 38 11:29:45 -96.829561 3.8367 BFGS: 39 11:29:45 -97.776206 3.9042 BFGS: 40 11:29:45 -98.711578 3.9918 BFGS: 41 11:29:45 -99.638367 4.0497 BFGS: 42 11:29:45 -100.547196 4.0894 BFGS: 43 11:29:45 -101.406612 4.1288 BFGS: 44 11:29:45 -102.252811 4.1511 BFGS: 45 11:29:45 -103.083323 4.1577 BFGS: 46 11:29:45 -103.896494 4.1567 BFGS: 47 11:29:45 -104.689827 4.1611 BFGS: 48 11:29:45 -105.479805 4.1745 BFGS: 49 11:29:45 -106.275257 4.1868 BFGS: 50 11:29:45 -107.074264 4.1947 BFGS: 51 11:29:45 -107.873410 4.1933 BFGS: 52 11:29:45 -108.672289 4.2360 BFGS: 53 11:29:45 -109.472100 4.2846 BFGS: 54 11:29:45 -110.259135 4.3204 BFGS: 55 11:29:45 -111.047867 4.3094 BFGS: 56 11:29:45 -111.835866 4.2538 BFGS: 57 11:29:45 -112.582488 4.1911 BFGS: 58 11:29:45 -113.288628 4.2150 BFGS: 59 11:29:45 -113.985238 4.2741 BFGS: 60 11:29:45 -114.707159 4.3296 BFGS: 61 11:29:45 -115.422765 4.3722 BFGS: 62 11:29:45 -116.134980 4.5342 BFGS: 63 11:29:45 -116.841486 4.6882 BFGS: 64 11:29:45 -117.551542 4.8970 BFGS: 65 11:29:45 -118.305379 5.1101 BFGS: 66 11:29:45 -119.157022 5.3363 BFGS: 67 11:29:45 -120.187846 5.5387 BFGS: 68 11:29:45 -121.431010 5.5948 BFGS: 69 11:29:45 -122.784047 5.5249 BFGS: 70 11:29:45 -124.132897 5.4703 BFGS: 71 11:29:45 -125.508599 5.2375 BFGS: 72 11:29:45 -126.807015 5.5820 BFGS: 73 11:29:45 -128.139279 4.9159 BFGS: 74 11:29:45 -128.979371 4.8151 BFGS: 75 11:29:45 -129.725864 4.9552 BFGS: 76 11:29:45 -130.467912 5.0495 BFGS: 77 11:29:45 -131.231144 5.1098 BFGS: 78 11:29:45 -131.992271 5.2515 BFGS: 79 11:29:45 -132.736468 5.4418 BFGS: 80 11:29:45 -133.447392 5.6482 BFGS: 81 11:29:45 -134.129435 5.8900 BFGS: 82 11:29:45 -134.806908 6.1450 BFGS: 83 11:29:45 -135.503169 6.4287 BFGS: 84 11:29:45 -136.232106 6.7027 BFGS: 85 11:29:45 -136.999767 6.9914 BFGS: 86 11:29:45 -137.828907 7.2717 BFGS: 87 11:29:45 -138.725661 7.5079 BFGS: 88 11:29:45 -139.695402 7.7164 BFGS: 89 11:29:45 -140.743324 7.9083 BFGS: 90 11:29:45 -141.870310 8.0682 BFGS: 91 11:29:45 -143.069319 8.2088 BFGS: 92 11:29:45 -144.342723 8.3218 BFGS: 93 11:29:45 -145.690400 8.4165 BFGS: 94 11:29:45 -147.118044 8.4951 BFGS: 95 11:29:46 -148.630032 8.5518 BFGS: 96 11:29:46 -150.226558 8.5802 BFGS: 97 11:29:46 -151.905174 8.5776 BFGS: 98 11:29:46 -153.661950 8.5236 BFGS: 99 11:29:46 -155.500704 8.4187 BFGS: 100 11:29:46 -157.478019 8.2725 BFGS: 101 11:29:46 -159.436512 8.1083 BFGS: 102 11:29:46 -161.268321 7.9702 BFGS: 103 11:29:46 -162.874729 7.9867 BFGS: 104 11:29:46 -164.584396 8.0417 BFGS: 105 11:29:46 -166.209584 8.0948 BFGS: 106 11:29:46 -167.844912 8.1654 BFGS: 107 11:29:46 -169.440888 8.2030 BFGS: 108 11:29:46 -171.014865 8.2323 BFGS: 109 11:29:46 -172.622329 8.2767 BFGS: 110 11:29:46 -174.278995 8.3152 BFGS: 111 11:29:46 -175.961194 8.3352 BFGS: 112 11:29:46 -177.688341 8.3553 BFGS: 113 11:29:46 -179.460005 8.3571 BFGS: 114 11:29:46 -181.271838 8.3414 BFGS: 115 11:29:46 -183.151028 8.3055 BFGS: 116 11:29:46 -185.005852 8.2264 BFGS: 117 11:29:46 -186.507968 8.1143 BFGS: 118 11:29:46 -187.798983 8.0221 BFGS: 119 11:29:46 -189.168021 7.9313 BFGS: 120 11:29:46 -190.497889 7.7876 BFGS: 121 11:29:46 -191.843999 7.6140 BFGS: 122 11:29:46 -193.197457 7.4136 BFGS: 123 11:29:46 -194.538911 7.1868 BFGS: 124 11:29:46 -195.845760 6.9209 BFGS: 125 11:29:46 -196.907421 6.5600 BFGS: 126 11:29:46 -198.167777 6.2477 BFGS: 127 11:29:46 -199.269024 5.9522 BFGS: 128 11:29:46 -200.406055 5.6207 BFGS: 129 11:29:46 -201.444932 5.2807 BFGS: 130 11:29:46 -202.371455 5.1956 BFGS: 131 11:29:46 -203.247647 5.4710 BFGS: 132 11:29:46 -204.148610 5.7357 BFGS: 133 11:29:46 -205.054660 5.9638 BFGS: 134 11:29:46 -205.965792 6.1280 BFGS: 135 11:29:46 -206.925089 5.7986 BFGS: 136 11:29:46 -207.875431 15.3259 BFGS: 137 11:29:46 -209.293319 22.2693 BFGS: 138 11:29:46 -210.363697 19.6045 BFGS: 139 11:29:46 -211.277808 13.9182 BFGS: 140 11:29:46 -212.269191 21.0645 BFGS: 141 11:29:46 -213.958574 41.7529 BFGS: 142 11:29:46 -216.445334 104.2220 BFGS: 143 11:29:46 -218.501533 56.4124 BFGS: 144 11:29:46 -221.327138 27.3155 BFGS: 145 11:29:46 -223.909140 20.5512 BFGS: 146 11:29:46 -225.878479 17.2195 BFGS: 147 11:29:46 -227.789473 15.3215 BFGS: 148 11:29:46 -229.610226 13.9246 BFGS: 149 11:29:46 -231.229607 12.9951 BFGS: 150 11:29:46 -232.971425 12.1712 BFGS: 151 11:29:46 -234.757690 11.4163 BFGS: 152 11:29:46 -236.268081 10.8111 BFGS: 153 11:29:46 -237.370170 10.4173 BFGS: 154 11:29:46 -238.395869 10.3794 BFGS: 155 11:29:46 -239.295245 10.3286 BFGS: 156 11:29:46 -240.136433 10.2588 BFGS: 157 11:29:46 -240.965481 10.1726 BFGS: 158 11:29:46 -242.088552 9.9741 BFGS: 159 11:29:46 -243.145507 9.8405 BFGS: 160 11:29:46 -243.951755 9.8528 BFGS: 161 11:29:46 -244.694825 9.8927 BFGS: 162 11:29:46 -245.387046 9.9560 BFGS: 163 11:29:46 -246.030654 10.0313 BFGS: 164 11:29:46 -246.635874 10.1051 BFGS: 165 11:29:46 -247.209863 10.1633 BFGS: 166 11:29:46 -247.763915 10.2108 BFGS: 167 11:29:46 -248.295727 10.2536 BFGS: 168 11:29:46 -248.822896 10.2825 BFGS: 169 11:29:46 -249.323021 10.3257 BFGS: 170 11:29:46 -249.860405 10.3203 BFGS: 171 11:29:46 -250.347727 10.3321 BFGS: 172 11:29:46 -250.845672 10.3248 BFGS: 173 11:29:46 -251.334408 10.3195 BFGS: 174 11:29:46 -251.828054 10.2923 BFGS: 175 11:29:46 -252.313447 10.3039 BFGS: 176 11:29:46 -252.805694 10.2552 BFGS: 177 11:29:46 -253.301481 59.8777 BFGS: 178 11:29:46 -253.808630 35.0458 BFGS: 179 11:29:46 -254.307666 10.1489 BFGS: 180 11:29:47 -254.897602 10.0053 BFGS: 181 11:29:47 -255.510563 10.0189 BFGS: 182 11:29:47 -256.183241 10.1455 BFGS: 183 11:29:47 -256.916186 10.2640 BFGS: 184 11:29:47 -257.674174 12.4022 BFGS: 185 11:29:47 -258.412037 15.1763 BFGS: 186 11:29:47 -259.200086 19.5317 BFGS: 187 11:29:47 -259.934317 22.7248 BFGS: 188 11:29:47 -260.718207 28.0954 BFGS: 189 11:29:47 -261.516410 35.4586 BFGS: 190 11:29:47 -262.330102 49.0622 BFGS: 191 11:29:47 -263.635328 59.1111 BFGS: 192 11:29:47 -264.774357 99.0883 BFGS: 193 11:29:47 -265.508300 92.1740 BFGS: 194 11:29:47 -266.863995 308.1251 BFGS: 195 11:29:47 -268.053345 209.4238 BFGS: 196 11:29:47 -269.231429 277.3002 BFGS: 197 11:29:47 -270.385408 277.1983 BFGS: 198 11:29:47 -271.574219 257.3037 BFGS: 199 11:29:47 -272.718675 244.0464 BFGS: 200 11:29:47 -273.830258 232.2272 BFGS: 201 11:29:47 -274.918854 221.7372 BFGS: 202 11:29:47 -276.034036 210.8269 BFGS: 203 11:29:47 -277.177945 200.6132 BFGS: 204 11:29:47 -278.345653 191.3316 BFGS: 205 11:29:47 -279.533406 183.0246 BFGS: 206 11:29:47 -280.738127 175.7095 BFGS: 207 11:29:47 -281.957191 169.3873 BFGS: 208 11:29:47 -283.187771 164.0567 BFGS: 209 11:29:47 -284.426966 159.7002 BFGS: 210 11:29:47 -285.671099 156.3043 BFGS: 211 11:29:47 -286.904206 153.8527 BFGS: 212 11:29:47 -288.115416 152.2227 BFGS: 213 11:29:47 -289.339775 150.5312 BFGS: 214 11:29:47 -290.564538 149.0101 BFGS: 215 11:29:47 -291.786496 147.5904 BFGS: 216 11:29:47 -293.000251 146.2319 BFGS: 217 11:29:47 -294.200819 144.8467 BFGS: 218 11:29:47 -295.384654 143.3771 BFGS: 219 11:29:47 -296.545024 141.7903 BFGS: 220 11:29:47 -297.677651 140.0673 BFGS: 221 11:29:47 -298.781510 138.2018 BFGS: 222 11:29:47 -299.885002 136.4981 BFGS: 223 11:29:47 -301.088026 136.6382 BFGS: 224 11:29:47 -302.678531 146.4705 BFGS: 225 11:29:47 -304.529963 163.3318 BFGS: 226 11:29:47 -305.296248 182.9499 BFGS: 227 11:29:47 -306.731428 209.0825 BFGS: 228 11:29:47 -308.206276 243.8516 BFGS: 229 11:29:47 -309.679067 276.2907 BFGS: 230 11:29:47 -310.841297 300.8808 BFGS: 231 11:29:47 -311.881047 281.3812 BFGS: 232 11:29:47 -312.847743 184.6488 BFGS: 233 11:29:47 -313.790450 33.5602 BFGS: 234 11:29:47 -314.725522 162.2411 BFGS: 235 11:29:47 -315.681973 122.8290 BFGS: 236 11:29:47 -316.655436 124.2430 BFGS: 237 11:29:47 -317.638526 109.5971 BFGS: 238 11:29:47 -318.627024 102.1091 BFGS: 239 11:29:47 -319.626589 90.2578 BFGS: 240 11:29:47 -320.679004 74.6144 BFGS: 241 11:29:47 -321.815502 61.5691 BFGS: 242 11:29:47 -323.062555 50.6888 BFGS: 243 11:29:47 -324.432646 39.7094 BFGS: 244 11:29:47 -325.940166 29.1296 BFGS: 245 11:29:47 -327.581829 21.6978 BFGS: 246 11:29:47 -329.231921 17.5623 BFGS: 247 11:29:47 -330.794416 15.8193 BFGS: 248 11:29:47 -332.177445 16.4994 BFGS: 249 11:29:47 -333.515780 17.4547 BFGS: 250 11:29:47 -334.829353 20.4588 BFGS: 251 11:29:47 -336.133901 25.7889 BFGS: 252 11:29:47 -337.442834 33.6765 BFGS: 253 11:29:47 -338.769162 44.1646 BFGS: 254 11:29:47 -340.116627 56.3029 BFGS: 255 11:29:47 -341.481452 68.4900 BFGS: 256 11:29:47 -342.861899 78.4744 BFGS: 257 11:29:47 -344.246950 82.6021 BFGS: 258 11:29:47 -345.715679 81.3500 BFGS: 259 11:29:47 -347.332978 74.9824 BFGS: 260 11:29:48 -349.120522 66.7087 BFGS: 261 11:29:48 -351.031366 61.4715 BFGS: 262 11:29:48 -352.946961 63.2908 BFGS: 263 11:29:48 -354.875516 74.5930 BFGS: 264 11:29:48 -357.254914 104.0364 BFGS: 265 11:29:48 -360.249060 150.2668 BFGS: 266 11:29:48 -363.985628 181.7479 BFGS: 267 11:29:48 -367.676133 176.2533 BFGS: 268 11:29:48 -371.222421 173.8967 BFGS: 269 11:29:48 -374.711892 184.5639 BFGS: 270 11:29:48 -378.239384 202.8428 BFGS: 271 11:29:48 -382.899848 214.7759 BFGS: 272 11:29:48 -385.328806 222.7225 BFGS: 273 11:29:48 -386.714927 254.4989 BFGS: 274 11:29:48 -388.546007 247.6519 BFGS: 275 11:29:48 -390.437928 234.6720 BFGS: 276 11:29:48 -392.192003 213.7632 BFGS: 277 11:29:48 -393.581549 185.5458 BFGS: 278 11:29:48 -394.649639 145.4153 BFGS: 279 11:29:48 -395.631422 89.0815 BFGS: 280 11:29:48 -396.573904 90.0498 BFGS: 281 11:29:48 -397.503767 95.3379 BFGS: 282 11:29:48 -398.426611 98.4686 BFGS: 283 11:29:48 -399.337893 100.0447 BFGS: 284 11:29:48 -400.227345 109.6615 BFGS: 285 11:29:48 -401.091079 129.3224 BFGS: 286 11:29:48 -401.922518 143.3269 BFGS: 287 11:29:48 -402.722826 152.7913 BFGS: 288 11:29:48 -403.488293 159.1995 BFGS: 289 11:29:48 -404.223885 163.2782 BFGS: 290 11:29:48 -404.926597 166.0522 BFGS: 291 11:29:48 -405.604720 167.9115 BFGS: 292 11:29:48 -406.254494 169.5500 BFGS: 293 11:29:48 -406.886115 170.4927 BFGS: 294 11:29:48 -407.494397 171.6223 BFGS: 295 11:29:48 -408.091577 172.2294 BFGS: 296 11:29:48 -408.670308 173.2875 BFGS: 297 11:29:48 -409.243632 173.8456 BFGS: 298 11:29:48 -409.804238 174.7713 BFGS: 299 11:29:48 -410.361997 175.3715 BFGS: 300 11:29:48 -410.912591 176.1828 BFGS: 301 11:29:48 -411.463631 177.0299 BFGS: 302 11:29:48 -412.012865 178.0145 BFGS: 303 11:29:48 -412.562141 179.0870 BFGS: 304 11:29:48 -413.111611 180.4291 BFGS: 305 11:29:48 -413.661024 182.1401 BFGS: 306 11:29:48 -414.209843 184.2177 BFGS: 307 11:29:48 -414.757816 186.5549 BFGS: 308 11:29:48 -415.304799 188.9540 BFGS: 309 11:29:48 -415.851177 191.1546 BFGS: 310 11:29:48 -416.396872 192.8721 BFGS: 311 11:29:48 -416.944889 193.6574 BFGS: 312 11:29:48 -417.501134 192.7491 BFGS: 313 11:29:48 -418.081760 188.9953 BFGS: 314 11:29:48 -418.711301 179.1943 BFGS: 315 11:29:48 -419.068360 172.0906 BFGS: 316 11:29:48 -420.349132 146.9328 BFGS: 317 11:29:48 -421.779770 122.9453 BFGS: 318 11:29:48 -420.908777 5769.5824 BFGS: 319 11:29:48 -421.503784 149.1151 BFGS: 320 11:29:48 -423.125206 179.3249 BFGS: 321 11:29:48 -424.694312 231.5034 BFGS: 322 11:29:48 -426.120610 188.7917 BFGS: 323 11:29:48 -427.373697 177.0011 BFGS: 324 11:29:48 -428.547962 196.1416 BFGS: 325 11:29:48 -429.681282 207.3859 BFGS: 326 11:29:48 -430.784888 214.5620 BFGS: 327 11:29:48 -431.862070 219.1541 BFGS: 328 11:29:48 -432.914168 221.9667 BFGS: 329 11:29:48 -433.941992 223.4801 BFGS: 330 11:29:48 -434.946140 223.9584 BFGS: 331 11:29:48 -435.927474 223.5968 BFGS: 332 11:29:48 -436.887250 222.5848 BFGS: 333 11:29:48 -437.826758 221.0674 BFGS: 334 11:29:48 -438.605464 219.1501 BFGS: 335 11:29:48 -439.376736 214.7031 BFGS: 336 11:29:48 -440.105219 210.0145 BFGS: 337 11:29:48 -440.778690 204.9870 BFGS: 338 11:29:48 -441.399769 199.4590 BFGS: 339 11:29:48 -441.976549 193.3030 BFGS: 340 11:29:48 -442.510267 186.4626 BFGS: 341 11:29:48 -443.002343 179.0513 BFGS: 342 11:29:48 -443.457100 171.1515 BFGS: 343 11:29:48 -443.870606 162.6744 BFGS: 344 11:29:48 -444.265916 152.8535 BFGS: 345 11:29:48 -444.630167 143.2036 BFGS: 346 11:29:48 -444.997925 132.4456 BFGS: 347 11:29:48 -445.369359 121.1463 BFGS: 348 11:29:49 -445.759545 108.8152 BFGS: 349 11:29:49 -446.181929 95.7799 BFGS: 350 11:29:49 -446.660571 81.7872 BFGS: 351 11:29:49 -447.225253 66.9409 BFGS: 352 11:29:49 -447.887697 51.7344 BFGS: 353 11:29:49 -448.658864 39.0590 BFGS: 354 11:29:49 -449.548496 46.1688 BFGS: 355 11:29:49 -450.488457 64.9959 BFGS: 356 11:29:49 -451.333143 91.9952 BFGS: 357 11:29:49 -452.003431 85.8686 BFGS: 358 11:29:49 -452.641792 79.7895 BFGS: 359 11:29:49 -453.324298 114.4476 BFGS: 360 11:29:49 -454.117934 200.0696 BFGS: 361 11:29:49 -455.034566 255.6325 BFGS: 362 11:29:49 -455.979173 510.1879 BFGS: 363 11:29:49 -454.107800 560.3659 BFGS: 364 11:29:49 -457.815964 543.0576 BFGS: 365 11:29:49 -459.782971 381.1442 BFGS: 366 11:29:49 -461.559394 245.7619 BFGS: 367 11:29:49 -462.560349 158.3396 BFGS: 368 11:29:49 -463.154038 104.0131 BFGS: 369 11:29:49 -463.673387 58.2781 BFGS: 370 11:29:49 -464.114666 28.2078 BFGS: 371 11:29:49 -464.508464 48.8404 BFGS: 372 11:29:49 -464.882681 84.2268 BFGS: 373 11:29:49 -465.249822 115.4171 BFGS: 374 11:29:49 -465.615960 140.4892 BFGS: 375 11:29:49 -465.982422 159.7087 BFGS: 376 11:29:49 -466.346319 173.4637 BFGS: 377 11:29:49 -466.711430 184.6790 BFGS: 378 11:29:49 -467.117176 194.5050 BFGS: 379 11:29:49 -467.600942 200.5686 BFGS: 380 11:29:49 -468.190733 202.9652 BFGS: 381 11:29:49 -468.913335 203.7026 BFGS: 382 11:29:49 -469.784764 202.1190 BFGS: 383 11:29:49 -470.820325 200.8957 BFGS: 384 11:29:49 -472.024485 197.3302 BFGS: 385 11:29:49 -473.394953 195.2687 BFGS: 386 11:29:49 -474.827347 192.0787 BFGS: 387 11:29:49 -476.306618 190.5242 BFGS: 388 11:29:49 -477.780149 187.4881 BFGS: 389 11:29:49 -479.211237 186.4903 BFGS: 390 11:29:49 -480.578062 184.8936 BFGS: 391 11:29:49 -481.961197 185.1389 BFGS: 392 11:29:49 -483.333332 183.9547 BFGS: 393 11:29:49 -484.709915 183.9223 BFGS: 394 11:29:49 -486.070787 182.6823 BFGS: 395 11:29:49 -487.426598 182.8377 BFGS: 396 11:29:49 -488.751155 181.8645 BFGS: 397 11:29:49 -490.048408 182.4965 BFGS: 398 11:29:49 -491.285417 181.6524 BFGS: 399 11:29:49 -492.464324 182.3810 BFGS: 400 11:29:49 -493.548096 180.2690 BFGS: 401 11:29:49 -494.553035 178.8946 BFGS: 402 11:29:49 -495.512008 168.5644 BFGS: 403 11:29:49 -496.480245 153.7392 BFGS: 404 11:29:49 -497.347411 115.5467 BFGS: 405 11:29:49 -495.844616 286.4662 BFGS: 406 11:29:49 -497.433484 795.1963 BFGS: 407 11:29:49 -497.254160 321.7224 BFGS: 408 11:29:49 -492.986798 519.5698 BFGS: 409 11:29:49 -495.926926 531.2151 BFGS: 410 11:29:49 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11:29:57 -491.987966 90.2597 BFGS: 1254 11:29:57 -492.161885 89.2102 BFGS: 1255 11:29:57 -495.362223 123.3349 BFGS: 1256 11:29:57 -495.894511 185.1890 BFGS: 1257 11:29:57 -490.783001 76.5899 BFGS: 1258 11:29:57 -495.948916 190.6964 BFGS: 1259 11:29:57 -494.412081 163.9576 BFGS: 1260 11:29:57 -496.369430 157.4510 BFGS: 1261 11:29:57 -496.588085 165.8193 BFGS: 1262 11:29:57 -493.605250 211.8801 BFGS: 1263 11:29:57 -496.847783 160.8407 BFGS: 1264 11:29:57 -497.144471 176.9553 BFGS: 1265 11:29:57 -497.439954 185.5634 BFGS: 1266 11:29:57 -497.529738 195.2543 BFGS: 1267 11:29:57 -497.639038 214.7813 BFGS: 1268 11:29:57 -497.798922 233.7342 BFGS: 1269 11:29:57 -498.377481 331.0867 BFGS: 1270 11:29:57 -498.504050 779.1456 BFGS: 1271 11:29:57 -499.218373 442.0965 BFGS: 1272 11:29:57 -497.676756 173.0011 BFGS: 1273 11:29:57 -498.630818 206.1711 BFGS: 1274 11:29:57 -493.946427 450.3457 BFGS: 1275 11:29:57 -499.028989 589.5685 BFGS: 1276 11:29:57 -498.294283 915.9229 BFGS: 1277 11:29:57 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-493.991359 469.5777 BFGS: 1351 11:29:58 -484.544004 497.0900 BFGS: 1352 11:29:58 -484.658952 115.9750 BFGS: 1353 11:29:58 -485.032516 401.5775 BFGS: 1354 11:29:58 -487.406596 301.2429 BFGS: 1355 11:29:58 -489.844208 238.7658 BFGS: 1356 11:29:58 -481.428105 161.4346 BFGS: 1357 11:29:58 -491.418981 145.9311 BFGS: 1358 11:29:58 -484.284398 74.0778 BFGS: 1359 11:29:58 -493.067995 241.2698 BFGS: 1360 11:29:58 -493.768002 155.6705 BFGS: 1361 11:29:58 -477.630413 110.9985 BFGS: 1362 11:29:58 -481.991374 120.6802 BFGS: 1363 11:29:58 -498.624242 427.6908 BFGS: 1364 11:29:58 -474.764832 109.8334 BFGS: 1365 11:29:58 -475.274820 83.1329 BFGS: 1366 11:29:58 -496.845809 415.7544 BFGS: 1367 11:29:58 -477.208710 330.9905 BFGS: 1368 11:29:58 -481.737073 83.2621 BFGS: 1369 11:29:58 -487.146762 262.7347 BFGS: 1370 11:29:58 -490.031028 134.4338 BFGS: 1371 11:29:58 -495.966291 694.1427 BFGS: 1372 11:29:58 -494.473151 265.3082 BFGS: 1373 11:29:58 -497.596071 319.1078 BFGS: 1374 11:29:58 -473.678747 96.2529 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-503.983381 89.8688 BFGS: 1718 11:30:01 -504.112308 100.5635 BFGS: 1719 11:30:01 -504.007902 198.8279 BFGS: 1720 11:30:01 -504.169912 25.0554 BFGS: 1721 11:30:01 -504.172651 25.1446 BFGS: 1722 11:30:01 -504.173012 25.1757 BFGS: 1723 11:30:01 -504.173093 25.1760 BFGS: 1724 11:30:01 -504.173898 25.1679 BFGS: 1725 11:30:01 -504.175216 25.1529 BFGS: 1726 11:30:01 -504.179237 25.1104 BFGS: 1727 11:30:01 -504.158540 44.9272 BFGS: 1728 11:30:01 -504.184762 71.5878 BFGS: 1729 11:30:01 -504.127291 152.1318 BFGS: 1730 11:30:01 -504.099617 88.7954 BFGS: 1731 11:30:01 -504.175427 25.0504 BFGS: 1732 11:30:01 -504.177721 37.9552 BFGS: 1733 11:30:01 -504.180326 25.1732 BFGS: 1734 11:30:01 -504.183074 86.3992 BFGS: 1735 11:30:01 -504.185424 36.5362 BFGS: 1736 11:30:01 -504.187810 63.9229 BFGS: 1737 11:30:01 -503.900979 49.7367 BFGS: 1738 11:30:01 -504.162988 29.3872 BFGS: 1739 11:30:01 -504.086683 105.3995 BFGS: 1740 11:30:01 -504.181453 116.8420 BFGS: 1741 11:30:01 -504.177034 1422.1847 BFGS: 1742 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-498.073545 665.0105 BFGS: 1791 11:30:02 -502.648669 4333.0777 BFGS: 1792 11:30:02 -499.496958 810.9750 BFGS: 1793 11:30:02 -499.712806 686.4290 BFGS: 1794 11:30:02 -502.531891 715.3247 BFGS: 1795 11:30:02 -499.166601 1192.2624 BFGS: 1796 11:30:02 -500.837002 10206.0804 BFGS: 1797 11:30:02 -502.254784 641.6209 BFGS: 1798 11:30:02 -502.981316 552.9895 BFGS: 1799 11:30:02 -503.679953 1150.5100 BFGS: 1800 11:30:02 -503.777465 381.1445 BFGS: 1801 11:30:02 -503.830827 633.1109 BFGS: 1802 11:30:02 -503.864950 987.2545 BFGS: 1803 11:30:02 -503.876659 908.9293 BFGS: 1804 11:30:02 -503.905714 799.3241 BFGS: 1805 11:30:02 -503.951301 580.1279 BFGS: 1806 11:30:02 -504.041418 304.3974 BFGS: 1807 11:30:02 -504.115955 383.3807 BFGS: 1808 11:30:02 -504.064312 3485.1838 BFGS: 1809 11:30:02 -504.166522 855.1421 BFGS: 1810 11:30:02 -504.173835 45.7043 BFGS: 1811 11:30:02 -504.185853 75.2512 BFGS: 1812 11:30:02 -504.192807 25.0762 BFGS: 1813 11:30:02 -504.192843 25.1122 BFGS: 1814 11:30:02 -504.192851 25.1064 BFGS: 1815 11:30:02 -504.192855 25.0943 BFGS: 1816 11:30:02 -504.192858 25.0932 BFGS: 1817 11:30:02 -504.192943 49.2478 BFGS: 1818 11:30:02 -504.193078 84.8389 BFGS: 1819 11:30:02 -504.194176 286.0777 BFGS: 1820 11:30:02 -504.196073 445.5679 BFGS: 1821 11:30:02 -504.203220 1674.1008 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 ===============================================