element(s): ['O', 'Ti'] AFLOW prototype label: A5B3_oC32_63_c2f_cf Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.9552', '2.5831564', '2.5363066', '0.7422047', '0.18264386', '0.95388013', '0.88119548', '0.7016208', '0.91839579', '0.85864633', '0.4339456'] Parameter values for parameter set 1: ['3.8458', '2.630402', '2.6638931', '0.28043604', '0.70069426', '0.81678213', '0.43386671', '0.44772365', '0.61994119', '0.37125094', '0.43976338'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0.7422047 0.25 ] [0. 0.95388013 0.88119548] [0. 0.7016208 0.91839579] [0. 0.18264386 0.25 ] [0. 0.85864633 0.4339456 ]] spacegroup = 63 cell = [[3.9552, 0, 0], [0, 10.2169, 0], [0, 0, 10.0316]] ========================================= Step Time Energy fmax BFGS: 0 22:16:13 -122.643458 4.978769 BFGS: 1 22:16:13 -123.572351 4.859520 BFGS: 2 22:16:13 -124.436589 4.745933 BFGS: 3 22:16:13 -125.249095 4.630920 BFGS: 4 22:16:13 -126.015491 4.524820 BFGS: 5 22:16:13 -126.742435 4.440783 BFGS: 6 22:16:13 -127.436783 4.366891 BFGS: 7 22:16:13 -128.100070 4.287331 BFGS: 8 22:16:13 -128.733714 4.204363 BFGS: 9 22:16:13 -129.336534 4.068690 BFGS: 10 22:16:13 -129.891980 3.920173 BFGS: 11 22:16:13 -130.420301 3.801730 BFGS: 12 22:16:13 -130.929272 3.691986 BFGS: 13 22:16:13 -131.422694 3.583663 BFGS: 14 22:16:13 -131.905065 3.465512 BFGS: 15 22:16:13 -132.374626 3.336690 BFGS: 16 22:16:13 -132.831579 3.204387 BFGS: 17 22:16:13 -133.277272 3.068549 BFGS: 18 22:16:13 -133.712467 2.926612 BFGS: 19 22:16:13 -134.137737 2.780415 BFGS: 20 22:16:13 -134.554494 2.636031 BFGS: 21 22:16:13 -134.966973 2.492595 BFGS: 22 22:16:13 -135.377055 2.397450 BFGS: 23 22:16:13 -135.785455 2.419136 BFGS: 24 22:16:13 -136.192538 2.439753 BFGS: 25 22:16:13 -136.598000 2.452089 BFGS: 26 22:16:13 -137.000490 2.473221 BFGS: 27 22:16:14 -137.396049 2.501557 BFGS: 28 22:16:14 -137.785753 2.525964 BFGS: 29 22:16:14 -138.170310 2.545384 BFGS: 30 22:16:14 -138.556685 2.591959 BFGS: 31 22:16:14 -138.966418 2.634039 BFGS: 32 22:16:14 -139.408445 2.677712 BFGS: 33 22:16:14 -139.880444 2.718923 BFGS: 34 22:16:14 -140.377814 2.754589 BFGS: 35 22:16:14 -140.895647 2.780098 BFGS: 36 22:16:14 -141.428157 2.793582 BFGS: 37 22:16:14 -141.967361 2.799500 BFGS: 38 22:16:14 -142.500976 2.797496 BFGS: 39 22:16:14 -143.018798 2.783046 BFGS: 40 22:16:14 -143.514742 2.742625 BFGS: 41 22:16:14 -143.986444 2.688600 BFGS: 42 22:16:14 -144.435301 2.622981 BFGS: 43 22:16:14 -144.862947 2.543111 BFGS: 44 22:16:14 -145.271950 2.434362 BFGS: 45 22:16:14 -145.666231 2.318882 BFGS: 46 22:16:14 -146.046818 2.200725 BFGS: 47 22:16:14 -146.414836 2.080388 BFGS: 48 22:16:14 -146.770966 1.958365 BFGS: 49 22:16:14 -147.115733 1.835741 BFGS: 50 22:16:14 -147.449715 1.713830 BFGS: 51 22:16:14 -147.773559 1.593426 BFGS: 52 22:16:14 -148.087447 1.467026 BFGS: 53 22:16:14 -148.391277 1.339817 BFGS: 54 22:16:14 -148.685061 1.267657 BFGS: 55 22:16:14 -148.964580 1.242023 BFGS: 56 22:16:14 -149.235418 1.205532 BFGS: 57 22:16:14 -149.499917 1.161935 BFGS: 58 22:16:14 -149.759787 1.112563 BFGS: 59 22:16:14 -150.016517 1.057602 BFGS: 60 22:16:14 -150.269562 0.996875 BFGS: 61 22:16:14 -150.521226 0.930551 BFGS: 62 22:16:14 -150.772951 0.854969 BFGS: 63 22:16:14 -151.024929 0.834893 BFGS: 64 22:16:14 -151.276815 0.851873 BFGS: 65 22:16:14 -151.524497 0.842603 BFGS: 66 22:16:14 -151.761360 0.819516 BFGS: 67 22:16:14 -151.985696 0.778119 BFGS: 68 22:16:14 -152.182343 0.676681 BFGS: 69 22:16:14 -152.346050 0.641135 BFGS: 70 22:16:14 -152.480728 0.637567 BFGS: 71 22:16:14 -152.595181 0.756720 BFGS: 72 22:16:14 -152.713016 0.795848 BFGS: 73 22:16:14 -152.850018 0.871286 BFGS: 74 22:16:14 -152.989342 1.007097 BFGS: 75 22:16:14 -153.149135 1.079183 BFGS: 76 22:16:14 -153.399240 1.128050 BFGS: 77 22:16:14 -153.749766 1.261341 BFGS: 78 22:16:14 -154.194884 1.391462 BFGS: 79 22:16:14 -154.762104 1.427972 BFGS: 80 22:16:14 -155.467543 1.629483 BFGS: 81 22:16:14 -156.301735 1.853928 BFGS: 82 22:16:14 -157.272201 2.072230 BFGS: 83 22:16:14 -158.386321 2.286369 BFGS: 84 22:16:14 -159.659070 2.534504 BFGS: 85 22:16:14 -161.097752 2.784120 BFGS: 86 22:16:14 -162.690016 3.023549 BFGS: 87 22:16:14 -164.425424 3.244908 BFGS: 88 22:16:15 -166.335464 3.502982 BFGS: 89 22:16:15 -168.646330 4.413198 BFGS: 90 22:16:15 -171.579976 3.681527 BFGS: 91 22:16:15 -173.785053 3.883272 BFGS: 92 22:16:15 -175.069064 3.893070 BFGS: 93 22:16:15 -177.759032 4.487535 BFGS: 94 22:16:15 -179.183962 5.166356 BFGS: 95 22:16:15 -180.575722 5.607829 BFGS: 96 22:16:15 -181.848435 5.402620 BFGS: 97 22:16:15 -183.007263 5.084732 BFGS: 98 22:16:15 -184.154709 4.786397 BFGS: 99 22:16:15 -185.316785 4.501764 BFGS: 100 22:16:15 -186.541797 4.427516 BFGS: 101 22:16:15 -187.915061 4.494398 BFGS: 102 22:16:15 -189.745622 4.787412 BFGS: 103 22:16:15 -190.859463 115.957672 BFGS: 104 22:16:15 -191.392189 307.621346 BFGS: 105 22:16:15 -193.448504 90.208763 BFGS: 106 22:16:15 -195.600269 91.435320 BFGS: 107 22:16:15 -197.805892 93.498634 BFGS: 108 22:16:15 -200.120913 96.346733 BFGS: 109 22:16:15 -202.586285 99.835895 BFGS: 110 22:16:15 -206.194417 103.795948 BFGS: 111 22:16:15 -209.863353 108.353470 BFGS: 112 22:16:15 -214.344162 119.264350 BFGS: 113 22:16:15 -219.210883 137.212274 BFGS: 114 22:16:15 -224.406935 171.836987 BFGS: 115 22:16:15 -228.398362 234.365114 BFGS: 116 22:16:15 -231.358503 202.141553 BFGS: 117 22:16:15 -233.983448 146.853652 BFGS: 118 22:16:15 -236.408627 82.704751 BFGS: 119 22:16:15 -237.915864 302.650005 BFGS: 120 22:16:15 -240.583414 11.201285 BFGS: 121 22:16:15 -243.156874 10.794424 BFGS: 122 22:16:15 -245.672947 9.995495 BFGS: 123 22:16:15 -247.467927 8.833043 BFGS: 124 22:16:15 -249.063438 8.217356 BFGS: 125 22:16:15 -250.877504 7.827230 BFGS: 126 22:16:15 -252.796835 7.829074 BFGS: 127 22:16:15 -254.764776 8.097400 BFGS: 128 22:16:16 -256.411131 158.514212 BFGS: 129 22:16:16 -254.886172 220.591207 BFGS: 130 22:16:16 -255.430763 56.992086 BFGS: 131 22:16:16 -256.567177 59.613832 BFGS: 132 22:16:16 -257.457793 62.903006 BFGS: 133 22:16:16 -258.209247 66.666960 BFGS: 134 22:16:16 -258.886051 70.981886 BFGS: 135 22:16:16 -259.523461 76.152212 BFGS: 136 22:16:16 -260.137973 82.508498 BFGS: 137 22:16:16 -260.738361 90.596670 BFGS: 138 22:16:16 -261.328155 101.481899 BFGS: 139 22:16:16 -261.915339 115.843724 BFGS: 140 22:16:16 -262.514450 137.618635 BFGS: 141 22:16:16 -263.167048 182.779666 BFGS: 142 22:16:16 -262.088114 1231.193894 BFGS: 143 22:16:16 -261.568458 1341.881898 BFGS: 144 22:16:16 -262.139835 545.677460 BFGS: 145 22:16:16 -264.729353 438.680927 BFGS: 146 22:16:16 -266.190415 326.664186 BFGS: 147 22:16:16 -267.065374 223.019168 BFGS: 148 22:16:16 -267.690140 145.040830 BFGS: 149 22:16:16 -268.208310 90.973988 BFGS: 150 22:16:16 -268.674414 54.891637 BFGS: 151 22:16:16 -269.109419 31.387137 BFGS: 152 22:16:16 -269.522076 19.123404 BFGS: 153 22:16:16 -269.916487 10.383784 BFGS: 154 22:16:16 -270.294754 9.766305 BFGS: 155 22:16:16 -270.657987 14.289361 BFGS: 156 22:16:16 -271.006765 17.516565 BFGS: 157 22:16:17 -271.341325 19.493391 BFGS: 158 22:16:17 -271.661669 20.466684 BFGS: 159 22:16:17 -271.967647 20.655198 BFGS: 160 22:16:17 -272.258978 20.230753 BFGS: 161 22:16:17 -272.535301 19.326594 BFGS: 162 22:16:17 -272.796214 18.048289 BFGS: 163 22:16:17 -273.041415 16.483628 BFGS: 164 22:16:17 -273.270828 14.711237 BFGS: 165 22:16:17 -273.484546 12.808413 BFGS: 166 22:16:17 -273.682801 10.864407 BFGS: 167 22:16:17 -273.865990 9.012040 BFGS: 168 22:16:17 -274.034765 7.489868 BFGS: 169 22:16:17 -274.190188 6.714372 BFGS: 170 22:16:17 -274.334002 7.132503 BFGS: 171 22:16:17 -274.469157 8.779973 BFGS: 172 22:16:17 -274.600646 11.364995 BFGS: 173 22:16:17 -274.736343 14.653669 BFGS: 174 22:16:18 -274.882987 18.395242 BFGS: 175 22:16:18 -275.078195 22.803892 BFGS: 176 22:16:18 -275.419607 28.447300 BFGS: 177 22:16:18 -275.856429 33.853256 BFGS: 178 22:16:18 -276.366877 38.607880 BFGS: 179 22:16:18 -276.960781 42.686328 BFGS: 180 22:16:18 -277.645853 46.204721 BFGS: 181 22:16:18 -278.443560 49.231085 BFGS: 182 22:16:18 -279.350660 51.855895 BFGS: 183 22:16:18 -280.338643 54.135193 BFGS: 184 22:16:18 -281.363697 56.136799 BFGS: 185 22:16:18 -282.432128 57.870190 BFGS: 186 22:16:18 -283.594023 60.862630 BFGS: 187 22:16:18 -284.858135 65.999980 BFGS: 188 22:16:19 -286.262716 73.284971 BFGS: 189 22:16:19 -287.840796 82.096745 BFGS: 190 22:16:19 -289.610578 90.992481 BFGS: 191 22:16:19 -291.574211 99.115530 BFGS: 192 22:16:19 -293.722983 128.603514 BFGS: 193 22:16:19 -296.056267 166.954344 BFGS: 194 22:16:19 -298.846370 188.331026 BFGS: 195 22:16:19 -301.740357 208.757385 BFGS: 196 22:16:19 -304.383243 206.740198 BFGS: 197 22:16:19 -307.019227 216.795819 BFGS: 198 22:16:19 -309.251520 80.519530 BFGS: 199 22:16:19 -309.540999 3016.332082 BFGS: 200 22:16:19 -311.866187 2012.111582 BFGS: 201 22:16:20 -313.262646 323.781448 BFGS: 202 22:16:20 -314.082884 261.680735 BFGS: 203 22:16:20 -314.653489 135.815609 BFGS: 204 22:16:20 -315.090985 86.315339 BFGS: 205 22:16:20 -315.273699 96.537731 BFGS: 206 22:16:20 -315.406273 82.848275 BFGS: 207 22:16:20 -315.539934 50.635113 BFGS: 208 22:16:20 -315.652561 37.601255 BFGS: 209 22:16:20 -315.758242 25.713952 BFGS: 210 22:16:20 -315.855837 55.034481 BFGS: 211 22:16:20 -315.940288 72.635108 BFGS: 212 22:16:20 -316.009576 80.347420 BFGS: 213 22:16:21 -316.066229 81.659367 BFGS: 214 22:16:21 -316.113068 78.835305 BFGS: 215 22:16:21 -316.151450 73.213026 BFGS: 216 22:16:21 -316.181889 65.556367 BFGS: 217 22:16:21 -316.199399 58.109366 BFGS: 218 22:16:21 -316.214580 44.533749 BFGS: 219 22:16:21 -316.228220 28.405282 BFGS: 220 22:16:21 -316.243937 28.988274 BFGS: 221 22:16:21 -316.266100 35.312280 BFGS: 222 22:16:21 -316.320379 41.460312 BFGS: 223 22:16:21 -316.378131 66.538166 BFGS: 224 22:16:21 -316.448670 116.812663 BFGS: 225 22:16:21 -313.331217 2168.567090 BFGS: 226 22:16:21 -315.189530 1374.541350 BFGS: 227 22:16:21 -316.483490 305.054398 BFGS: 228 22:16:22 -316.167733 383.978823 BFGS: 229 22:16:22 -316.478420 249.903749 BFGS: 230 22:16:22 -316.558254 279.968260 BFGS: 231 22:16:22 -316.586269 121.663023 BFGS: 232 22:16:22 -316.610902 53.780371 BFGS: 233 22:16:22 -316.622412 125.671766 BFGS: 234 22:16:22 -316.631161 66.068005 BFGS: 235 22:16:22 -316.639253 17.969440 BFGS: 236 22:16:22 -316.645657 17.214852 BFGS: 237 22:16:22 -316.649921 18.764594 BFGS: 238 22:16:22 -316.655718 48.309233 BFGS: 239 22:16:22 -316.662582 56.484527 BFGS: 240 22:16:22 -315.534784 43518.463142 BFGS: 241 22:16:22 -316.686560 98.463395 BFGS: 242 22:16:22 -316.692146 68.799640 BFGS: 243 22:16:22 -316.695524 9.716937 BFGS: 244 22:16:22 -316.699093 41.323849 BFGS: 245 22:16:22 -316.704051 37.518244 BFGS: 246 22:16:23 -316.706763 7.271462 BFGS: 247 22:16:23 -316.708492 7.851408 BFGS: 248 22:16:23 -316.714483 47.272474 BFGS: 249 22:16:23 -316.722429 84.735629 BFGS: 250 22:16:23 -316.743200 310.259147 BFGS: 251 22:16:23 -316.790804 270.285782 BFGS: 252 22:16:23 -310.106171 2932.390900 BFGS: 253 22:16:23 -316.292679 3369.779859 BFGS: 254 22:16:23 -309.660163 5166.525131 BFGS: 255 22:16:23 -311.561605 2935.790695 BFGS: 256 22:16:23 -312.869290 2902.936708 BFGS: 257 22:16:23 -313.864780 2973.419805 BFGS: 258 22:16:23 -315.227672 2924.349398 BFGS: 259 22:16:23 -316.421383 2308.718746 BFGS: 260 22:16:23 -316.759603 908.950149 BFGS: 261 22:16:23 -316.825017 1112.176866 BFGS: 262 22:16:24 -316.870724 778.861781 BFGS: 263 22:16:24 -316.930754 132.305455 BFGS: 264 22:16:24 -316.938211 64.114627 BFGS: 265 22:16:24 -316.940810 38.454351 BFGS: 266 22:16:24 -316.941138 27.877931 BFGS: 267 22:16:24 -316.941403 27.281220 BFGS: 268 22:16:24 -316.941660 27.910024 BFGS: 269 22:16:24 -316.942296 28.364931 BFGS: 270 22:16:24 -316.943825 30.022148 BFGS: 271 22:16:24 -316.947942 33.434624 BFGS: 272 22:16:24 -316.958577 38.589672 BFGS: 273 22:16:24 -316.974277 1315.740221 BFGS: 274 22:16:24 -316.794942 3561.717921 BFGS: 275 22:16:24 -313.246443 26595.504985 BFGS: 276 22:16:25 -306.914108 29164.311182 BFGS: 277 22:16:25 -315.703539 11175.967442 BFGS: 278 22:16:25 -316.474131 7601.753563 BFGS: 279 22:16:25 -316.795253 5048.229522 BFGS: 280 22:16:25 -316.998901 654.029877 BFGS: 281 22:16:25 -317.010751 225.333975 BFGS: 282 22:16:25 -317.015571 155.445155 BFGS: 283 22:16:25 -317.016313 57.202692 BFGS: 284 22:16:25 -317.016698 43.741628 BFGS: 285 22:16:25 -317.016866 44.633381 BFGS: 286 22:16:25 -317.016960 38.543914 BFGS: 287 22:16:25 -317.017121 32.857026 BFGS: 288 22:16:25 -317.017495 24.328101 BFGS: 289 22:16:25 -317.018512 19.284208 BFGS: 290 22:16:25 -317.021115 37.262951 Minimization stalled after 291 steps. Maximum force component: 34.35529801691819 eV/Angstrom Maximum stress component: 0.13967114373177097 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 9.52804825e-01 2.50000000e-01] [0.00000000e+00 4.71951746e-02 7.50000000e-01] [5.00000000e-01 4.52804825e-01 2.50000000e-01] [5.00000000e-01 5.47195175e-01 7.50000000e-01] [5.38899742e-32 6.37231331e-06 1.53388662e-05] [0.00000000e+00 9.99993628e-01 5.00015339e-01] [1.57175155e-30 6.37231331e-06 4.99984661e-01] [0.00000000e+00 9.99993628e-01 9.99984661e-01] [5.00000000e-01 5.00006372e-01 1.53388662e-05] [5.00000000e-01 4.99993628e-01 5.00015339e-01] [5.00000000e-01 5.00006372e-01 4.99984661e-01] [5.00000000e-01 4.99993628e-01 9.99984661e-01] [0.00000000e+00 8.72678692e-08 1.87753362e-07] [4.34932910e-35 9.99999913e-01 5.00000188e-01] [0.00000000e+00 8.72678692e-08 4.99999812e-01] [0.00000000e+00 9.99999913e-01 9.99999812e-01] [5.00000000e-01 5.00000087e-01 1.87753362e-07] [5.00000000e-01 4.99999913e-01 5.00000188e-01] [5.00000000e-01 5.00000087e-01 4.99999812e-01] [5.00000000e-01 4.99999913e-01 9.99999812e-01] [0.00000000e+00 1.25154142e-01 2.50000000e-01] [5.33258604e-34 8.74845858e-01 7.50000000e-01] [5.00000000e-01 6.25154142e-01 2.50000000e-01] [5.00000000e-01 3.74845858e-01 7.50000000e-01] [0.00000000e+00 7.82625483e-01 3.71684220e-01] [0.00000000e+00 2.17374517e-01 8.71684220e-01] [2.36568238e-35 7.82625483e-01 1.28315780e-01] [3.18725198e-35 2.17374517e-01 6.28315780e-01] [5.00000000e-01 2.82625483e-01 3.71684220e-01] [5.00000000e-01 7.17374517e-01 8.71684220e-01] [5.00000000e-01 2.82625483e-01 1.28315780e-01] [5.00000000e-01 7.17374517e-01 6.28315780e-01]] cellpar = Cell([[4.061736200016292, -3.1195456107684226e-35, 0.0], [1.1866321243686257e-34, 9.908214265377726, 0.0], [0.0, 0.0, 8.462975629427133]]) forces = [[-3.31966803e-36 -2.77187693e-01 -2.08628457e-31] [ 2.50357017e-32 2.77187693e-01 4.17256913e-31] [-3.31966803e-36 -2.77187693e-01 -2.08628457e-31] [ 5.00680837e-32 2.77187693e-01 0.00000000e+00] [-1.28168466e-29 -2.22923677e+01 1.73489931e+00] [ 4.48582955e-29 2.22923677e+01 1.73489931e+00] [-5.12665853e-29 -2.22923677e+01 -1.73489931e+00] [ 1.28168466e-29 2.22923677e+01 -1.73489931e+00] [ 7.68992105e-29 -2.22923677e+01 1.73489931e+00] [ 5.12665853e-29 2.22923677e+01 1.73489931e+00] [-5.12665853e-29 -2.22923677e+01 -1.73489931e+00] [-7.60981743e-29 2.22923677e+01 -1.73489931e+00] [-3.20455634e-30 -3.43552980e+01 1.97939473e+01] [ 4.11447504e-34 3.43552980e+01 1.97939473e+01] [-6.40870124e-30 -3.43552980e+01 -1.97939473e+01] [-1.28161681e-29 3.43552980e+01 -1.97939473e+01] [-4.11447504e-34 -3.43552980e+01 1.97939473e+01] [ 6.40870124e-30 3.43552980e+01 1.97939473e+01] [-4.11447504e-34 -3.43552980e+01 -1.97939473e+01] [-5.57555164e-30 3.43552980e+01 -1.97939473e+01] [-1.00111728e-31 1.48624711e+00 2.67044425e-29] [ 5.00469643e-32 -1.48624711e+00 -2.67044425e-29] [-1.00111728e-31 1.48624711e+00 2.67044425e-29] [ 1.00111728e-31 -1.48624711e+00 0.00000000e+00] [ 1.00119216e-31 -8.61061160e-01 1.45303594e+00] [-1.00119216e-31 8.61061160e-01 1.45303594e+00] [-1.00139840e-31 -8.61061160e-01 -1.45303594e+00] [ 1.00139840e-31 8.61061160e-01 -1.45303594e+00] [ 1.00119216e-31 -8.61061160e-01 1.45303594e+00] [-1.00119216e-31 8.61061160e-01 1.45303594e+00] [ 1.00119216e-31 -8.61061160e-01 -1.45303594e+00] [-1.00119216e-31 8.61061160e-01 -1.45303594e+00]] stress = [ 1.39671144e-01 4.86766057e-02 -7.34554021e-02 0.00000000e+00 0.00000000e+00 -7.84049301e-32] energy per atom = -9.906909832852401 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0.28043604 0.25 ] [0. 0.81678213 0.43386671] [0. 0.44772365 0.61994119] [0. 0.70069426 0.25 ] [0. 0.37125094 0.43976338]] spacegroup = 63 cell = [[3.8458, 0, 0], [0, 10.116, 0], [0, 0, 10.2448]] ========================================= Step Time Energy fmax BFGS: 0 22:16:27 -118.163228 4.185380 BFGS: 1 22:16:28 -119.966573 4.169638 BFGS: 2 22:16:28 -121.542004 4.121505 BFGS: 3 22:16:28 -122.930735 4.049685 BFGS: 4 22:16:28 -124.162253 3.959369 BFGS: 5 22:16:28 -125.258307 3.854753 BFGS: 6 22:16:28 -126.246717 3.770291 BFGS: 7 22:16:28 -127.181220 3.701745 BFGS: 8 22:16:28 -128.074028 3.621619 BFGS: 9 22:16:28 -128.926374 3.529241 BFGS: 10 22:16:28 -129.734408 3.426147 BFGS: 11 22:16:28 -130.497282 3.313051 BFGS: 12 22:16:28 -131.215516 3.201164 BFGS: 13 22:16:28 -131.902417 3.137712 BFGS: 14 22:16:28 -132.562510 3.031965 BFGS: 15 22:16:28 -133.122995 2.767229 BFGS: 16 22:16:28 -133.596970 2.569183 BFGS: 17 22:16:28 -134.014256 2.394373 BFGS: 18 22:16:28 -134.384999 2.231354 BFGS: 19 22:16:28 -134.714352 2.077857 BFGS: 20 22:16:28 -135.008312 1.937589 BFGS: 21 22:16:28 -135.271263 1.798962 BFGS: 22 22:16:28 -135.507479 1.663024 BFGS: 23 22:16:28 -135.724864 1.544258 BFGS: 24 22:16:28 -135.928870 1.493567 BFGS: 25 22:16:28 -136.120582 1.396395 BFGS: 26 22:16:28 -136.303644 1.305866 BFGS: 27 22:16:28 -136.488957 1.266684 BFGS: 28 22:16:28 -136.677524 1.294988 BFGS: 29 22:16:28 -136.872953 1.347621 BFGS: 30 22:16:28 -137.081918 1.451827 BFGS: 31 22:16:28 -137.317007 1.610244 BFGS: 32 22:16:28 -137.588013 1.813975 BFGS: 33 22:16:28 -137.901496 2.021693 BFGS: 34 22:16:29 -138.256179 2.211222 BFGS: 35 22:16:29 -138.653661 2.379042 BFGS: 36 22:16:29 -139.094079 2.530302 BFGS: 37 22:16:29 -139.570706 2.670344 BFGS: 38 22:16:29 -140.076869 2.794580 BFGS: 39 22:16:29 -140.604224 2.899569 BFGS: 40 22:16:29 -141.144165 2.983550 BFGS: 41 22:16:29 -141.688759 3.045612 BFGS: 42 22:16:29 -142.230746 3.086574 BFGS: 43 22:16:29 -142.762892 3.100213 BFGS: 44 22:16:29 -143.278568 3.094082 BFGS: 45 22:16:29 -143.773842 3.069591 BFGS: 46 22:16:29 -144.246687 3.026079 BFGS: 47 22:16:29 -144.696026 2.964377 BFGS: 48 22:16:29 -145.121263 2.886029 BFGS: 49 22:16:29 -145.521825 2.795053 BFGS: 50 22:16:29 -145.896729 2.699715 BFGS: 51 22:16:29 -146.248295 2.601175 BFGS: 52 22:16:29 -146.578894 2.483122 BFGS: 53 22:16:29 -146.890387 2.357668 BFGS: 54 22:16:29 -147.185592 2.229315 BFGS: 55 22:16:29 -147.467164 2.098893 BFGS: 56 22:16:29 -147.737091 1.967122 BFGS: 57 22:16:29 -147.997011 1.834693 BFGS: 58 22:16:29 -148.248341 1.702155 BFGS: 59 22:16:29 -148.492406 1.571007 BFGS: 60 22:16:29 -148.730564 1.441654 BFGS: 61 22:16:29 -148.964100 1.314151 BFGS: 62 22:16:29 -149.194287 1.188772 BFGS: 63 22:16:29 -149.422358 1.066098 BFGS: 64 22:16:29 -149.649515 0.946563 BFGS: 65 22:16:29 -149.876995 0.831089 BFGS: 66 22:16:29 -150.105633 0.757717 BFGS: 67 22:16:29 -150.335855 0.732618 BFGS: 68 22:16:29 -150.562947 0.705378 BFGS: 69 22:16:29 -150.785539 0.727580 BFGS: 70 22:16:29 -151.005871 0.744927 BFGS: 71 22:16:29 -151.222601 0.750008 BFGS: 72 22:16:29 -151.436401 0.754905 BFGS: 73 22:16:29 -151.646944 0.754562 BFGS: 74 22:16:29 -151.852210 0.740653 BFGS: 75 22:16:29 -152.047901 0.706480 BFGS: 76 22:16:29 -152.234131 0.689930 BFGS: 77 22:16:29 -152.402700 0.733974 BFGS: 78 22:16:30 -152.548291 0.724151 BFGS: 79 22:16:30 -152.673727 0.710371 BFGS: 80 22:16:30 -152.798512 0.661667 BFGS: 81 22:16:30 -152.940893 0.799099 BFGS: 82 22:16:30 -153.093390 0.907839 BFGS: 83 22:16:30 -153.314610 0.994559 BFGS: 84 22:16:30 -153.629697 1.132310 BFGS: 85 22:16:30 -154.036506 1.353582 BFGS: 86 22:16:30 -154.522503 1.527782 BFGS: 87 22:16:30 -155.106453 1.627868 BFGS: 88 22:16:30 -155.805614 1.638240 BFGS: 89 22:16:30 -156.622358 1.869135 BFGS: 90 22:16:30 -157.562950 2.091077 BFGS: 91 22:16:30 -158.643499 2.327310 BFGS: 92 22:16:30 -159.895946 2.587964 BFGS: 93 22:16:30 -161.321202 2.844652 BFGS: 94 22:16:30 -162.922585 3.098273 BFGS: 95 22:16:30 -164.710785 3.335743 BFGS: 96 22:16:30 -166.685872 3.793702 BFGS: 97 22:16:30 -169.324305 4.652983 BFGS: 98 22:16:30 -171.854144 3.796771 BFGS: 99 22:16:30 -174.281535 4.291490 BFGS: 100 22:16:30 -177.061502 4.629728 BFGS: 101 22:16:30 -179.880247 7.062422 BFGS: 102 22:16:30 -182.712878 18.631385 BFGS: 103 22:16:30 -181.021947 755.973690 BFGS: 104 22:16:30 -185.825980 4.911369 BFGS: 105 22:16:30 -188.198082 14.729215 BFGS: 106 22:16:31 -190.562712 27.687823 BFGS: 107 22:16:31 -192.905241 42.110368 BFGS: 108 22:16:31 -195.238210 52.897942 BFGS: 109 22:16:31 -197.505536 65.349702 BFGS: 110 22:16:31 -199.682199 73.589810 BFGS: 111 22:16:31 -201.761794 81.065406 BFGS: 112 22:16:31 -203.881289 81.297412 BFGS: 113 22:16:31 -206.986320 65.757431 BFGS: 114 22:16:31 -209.776079 53.733879 BFGS: 115 22:16:31 -213.294137 35.048449 BFGS: 116 22:16:31 -216.405925 32.172044 BFGS: 117 22:16:31 -219.461976 30.690575 BFGS: 118 22:16:31 -222.214543 34.532147 BFGS: 119 22:16:31 -224.294984 41.091804 BFGS: 120 22:16:31 -225.996849 40.134658 BFGS: 121 22:16:31 -227.793788 25.064578 BFGS: 122 22:16:31 -229.435371 12.788555 BFGS: 123 22:16:31 -230.982633 12.583696 BFGS: 124 22:16:31 -232.452265 22.489299 BFGS: 125 22:16:31 -233.928149 29.241929 BFGS: 126 22:16:31 -235.490065 35.229100 BFGS: 127 22:16:31 -237.268787 44.920325 BFGS: 128 22:16:31 -239.500258 62.331460 BFGS: 129 22:16:31 -242.620398 76.681362 BFGS: 130 22:16:31 -245.419478 21.946170 BFGS: 131 22:16:31 -246.474557 64.993706 BFGS: 132 22:16:31 -249.152992 104.158879 BFGS: 133 22:16:31 -251.293810 252.110755 BFGS: 134 22:16:31 -253.672919 142.607630 BFGS: 135 22:16:32 -255.683383 124.734704 BFGS: 136 22:16:32 -257.509047 139.987819 BFGS: 137 22:16:32 -259.319462 130.634135 BFGS: 138 22:16:32 -260.768559 132.627446 BFGS: 139 22:16:32 -261.910368 120.885771 BFGS: 140 22:16:32 -262.862705 124.415540 BFGS: 141 22:16:32 -263.742635 109.517746 BFGS: 142 22:16:32 -264.598971 118.028956 BFGS: 143 22:16:32 -265.473146 114.578858 BFGS: 144 22:16:32 -266.346185 109.318189 BFGS: 145 22:16:32 -267.236818 108.624288 BFGS: 146 22:16:32 -268.170058 91.301421 BFGS: 147 22:16:32 -269.027403 191.424149 BFGS: 148 22:16:32 -270.281239 501.360937 BFGS: 149 22:16:32 -271.605333 171.327752 BFGS: 150 22:16:32 -272.803966 137.680185 BFGS: 151 22:16:32 -273.899464 108.738233 BFGS: 152 22:16:32 -274.524046 111.808360 BFGS: 153 22:16:32 -275.090328 118.623770 BFGS: 154 22:16:32 -275.649233 122.794684 BFGS: 155 22:16:32 -276.207255 125.850394 BFGS: 156 22:16:32 -276.765847 127.875999 BFGS: 157 22:16:32 -277.326532 128.809885 BFGS: 158 22:16:32 -277.890302 128.741216 BFGS: 159 22:16:33 -278.457915 127.908520 BFGS: 160 22:16:33 -279.053624 126.791589 BFGS: 161 22:16:33 -279.646626 126.605391 BFGS: 162 22:16:33 -280.234379 126.631875 BFGS: 163 22:16:33 -280.810668 125.905978 BFGS: 164 22:16:33 -281.377402 125.112405 BFGS: 165 22:16:33 -281.958709 124.766782 BFGS: 166 22:16:33 -282.541635 124.590175 BFGS: 167 22:16:33 -283.114267 123.741654 BFGS: 168 22:16:33 -283.665995 122.621089 BFGS: 169 22:16:33 -284.192540 121.128376 BFGS: 170 22:16:33 -284.697059 119.876287 BFGS: 171 22:16:33 -285.183149 119.339008 BFGS: 172 22:16:33 -285.662970 118.609184 BFGS: 173 22:16:33 -286.174574 118.052568 BFGS: 174 22:16:33 -286.707724 117.169095 BFGS: 175 22:16:33 -287.264567 116.750309 BFGS: 176 22:16:33 -287.831623 116.181809 BFGS: 177 22:16:33 -288.424846 115.434865 BFGS: 178 22:16:33 -289.021471 115.234096 BFGS: 179 22:16:33 -289.644674 113.895408 BFGS: 180 22:16:33 -290.266085 113.713691 BFGS: 181 22:16:33 -290.865661 113.017297 BFGS: 182 22:16:34 -291.444308 113.475212 BFGS: 183 22:16:34 -292.007252 113.774485 BFGS: 184 22:16:34 -292.557662 114.325133 BFGS: 185 22:16:34 -293.099580 114.969190 BFGS: 186 22:16:34 -293.657177 115.355105 BFGS: 187 22:16:34 -294.195632 115.773501 BFGS: 188 22:16:34 -294.705365 116.718538 BFGS: 189 22:16:34 -295.187970 118.185661 BFGS: 190 22:16:34 -295.653240 120.223433 BFGS: 191 22:16:34 -296.111060 122.818940 BFGS: 192 22:16:34 -296.567356 125.964784 BFGS: 193 22:16:34 -297.024694 129.686908 BFGS: 194 22:16:34 -297.483751 134.046505 BFGS: 195 22:16:34 -297.944302 139.138327 BFGS: 196 22:16:34 -298.405993 145.085928 BFGS: 197 22:16:34 -298.867730 152.052941 BFGS: 198 22:16:34 -299.328848 160.235644 BFGS: 199 22:16:34 -299.789292 169.844074 BFGS: 200 22:16:34 -300.257853 179.369952 BFGS: 201 22:16:34 -300.740642 187.444704 BFGS: 202 22:16:34 -301.241211 193.333496 BFGS: 203 22:16:34 -301.761458 196.942454 BFGS: 204 22:16:34 -302.302265 198.620305 BFGS: 205 22:16:35 -302.863961 198.904311 BFGS: 206 22:16:35 -303.446768 198.332148 BFGS: 207 22:16:35 -304.050364 197.391571 BFGS: 208 22:16:35 -304.674035 196.510532 BFGS: 209 22:16:35 -305.316831 196.087428 BFGS: 210 22:16:35 -305.977743 196.575646 BFGS: 211 22:16:35 -306.656180 198.647011 BFGS: 212 22:16:35 -307.353272 203.612518 BFGS: 213 22:16:35 -308.077105 215.042054 BFGS: 214 22:16:35 -308.895888 249.880088 BFGS: 215 22:16:35 -309.802017 221.010227 BFGS: 216 22:16:35 -310.616650 208.615239 BFGS: 217 22:16:35 -311.388810 200.037847 BFGS: 218 22:16:35 -312.178434 182.971638 BFGS: 219 22:16:35 -312.968715 162.034785 BFGS: 220 22:16:35 -313.752009 133.312598 BFGS: 221 22:16:35 -314.516665 72.984245 BFGS: 222 22:16:35 -315.510328 123.427135 BFGS: 223 22:16:35 -316.417409 119.806824 BFGS: 224 22:16:35 -317.323729 115.629053 BFGS: 225 22:16:35 -318.230247 111.063213 BFGS: 226 22:16:35 -319.137749 106.312867 BFGS: 227 22:16:35 -320.045192 101.503638 BFGS: 228 22:16:35 -320.951374 96.772198 BFGS: 229 22:16:36 -321.855127 92.219460 BFGS: 230 22:16:36 -322.755349 87.899479 BFGS: 231 22:16:36 -323.651212 83.824479 BFGS: 232 22:16:36 -324.542122 79.980294 BFGS: 233 22:16:36 -325.428152 76.336440 BFGS: 234 22:16:36 -326.311001 72.975695 BFGS: 235 22:16:36 -327.190567 69.907211 BFGS: 236 22:16:36 -328.072935 66.979395 BFGS: 237 22:16:36 -328.956670 64.351942 BFGS: 238 22:16:36 -329.840181 61.859125 BFGS: 239 22:16:36 -330.722121 59.454107 BFGS: 240 22:16:36 -331.601412 57.109388 BFGS: 241 22:16:36 -332.477210 54.797575 BFGS: 242 22:16:36 -333.348875 52.490022 BFGS: 243 22:16:36 -334.216044 50.155728 BFGS: 244 22:16:36 -335.078504 47.798115 BFGS: 245 22:16:36 -335.935620 45.372130 BFGS: 246 22:16:36 -336.786843 42.842265 BFGS: 247 22:16:36 -337.632514 40.113694 BFGS: 248 22:16:36 -338.472959 37.240308 BFGS: 249 22:16:36 -339.308328 33.615471 BFGS: 250 22:16:36 -340.138992 32.466769 BFGS: 251 22:16:36 -340.964278 24.308332 BFGS: 252 22:16:36 -341.769687 197.432279 BFGS: 253 22:16:36 -342.577079 206.296752 BFGS: 254 22:16:36 -343.256586 1567.081138 BFGS: 255 22:16:36 -344.017898 498.796455 BFGS: 256 22:16:36 -344.919853 405.554229 BFGS: 257 22:16:36 -345.814677 347.034420 BFGS: 258 22:16:36 -346.704219 266.883721 BFGS: 259 22:16:36 -347.585454 74.168494 BFGS: 260 22:16:36 -348.445399 317.754893 BFGS: 261 22:16:36 -349.337221 282.753435 BFGS: 262 22:16:36 -350.234052 240.706794 BFGS: 263 22:16:36 -351.135107 215.183021 BFGS: 264 22:16:37 -352.044435 193.724724 BFGS: 265 22:16:37 -352.962003 176.067188 BFGS: 266 22:16:37 -353.884754 161.490356 BFGS: 267 22:16:37 -354.812933 148.959780 BFGS: 268 22:16:37 -355.746559 137.996138 BFGS: 269 22:16:37 -356.685572 128.290890 BFGS: 270 22:16:37 -357.636714 119.630185 BFGS: 271 22:16:37 -358.612459 110.801198 BFGS: 272 22:16:37 -359.640529 102.656218 BFGS: 273 22:16:37 -360.721598 107.892427 BFGS: 274 22:16:37 -361.852307 113.040767 BFGS: 275 22:16:37 -363.028362 118.029122 BFGS: 276 22:16:37 -364.244143 122.789006 BFGS: 277 22:16:37 -365.491913 127.257393 BFGS: 278 22:16:37 -366.762231 131.364195 BFGS: 279 22:16:37 -368.030383 135.260170 BFGS: 280 22:16:37 -369.291401 138.960885 BFGS: 281 22:16:37 -370.540727 142.487383 BFGS: 282 22:16:37 -371.774566 145.862998 BFGS: 283 22:16:37 -372.991317 149.110947 BFGS: 284 22:16:37 -374.198165 152.239624 BFGS: 285 22:16:37 -375.392779 155.254824 BFGS: 286 22:16:37 -376.573904 158.174104 BFGS: 287 22:16:37 -377.741973 160.999410 BFGS: 288 22:16:37 -378.897042 163.729354 BFGS: 289 22:16:37 -380.038878 166.361460 BFGS: 290 22:16:37 -381.167060 168.892796 BFGS: 291 22:16:37 -382.280957 171.319888 BFGS: 292 22:16:37 -383.379770 173.638885 BFGS: 293 22:16:37 -384.462607 175.845424 BFGS: 294 22:16:37 -385.536995 177.943332 BFGS: 295 22:16:37 -386.601598 179.879512 BFGS: 296 22:16:37 -387.653389 181.669572 BFGS: 297 22:16:37 -388.691836 183.324447 BFGS: 298 22:16:37 -389.716491 184.852492 BFGS: 299 22:16:37 -390.726959 186.259475 BFGS: 300 22:16:37 -391.722912 187.549257 BFGS: 301 22:16:37 -392.702934 188.723988 BFGS: 302 22:16:37 -393.667181 189.784144 BFGS: 303 22:16:38 -394.615114 190.726249 BFGS: 304 22:16:38 -395.546206 191.544551 BFGS: 305 22:16:38 -396.459889 192.231812 BFGS: 306 22:16:38 -397.355382 192.778538 BFGS: 307 22:16:38 -398.231638 193.173880 BFGS: 308 22:16:38 -399.087561 193.405222 BFGS: 309 22:16:38 -399.922028 193.457435 BFGS: 310 22:16:38 -400.717776 193.316476 BFGS: 311 22:16:38 -401.485344 192.988185 BFGS: 312 22:16:38 -402.225362 192.481614 BFGS: 313 22:16:38 -402.936528 191.792484 BFGS: 314 22:16:38 -403.617743 190.915244 BFGS: 315 22:16:38 -404.268198 189.843172 BFGS: 316 22:16:38 -404.887349 188.568857 BFGS: 317 22:16:38 -405.474732 187.083992 BFGS: 318 22:16:38 -406.029917 185.378933 BFGS: 319 22:16:38 -406.552736 183.443480 BFGS: 320 22:16:38 -407.043308 181.267021 BFGS: 321 22:16:38 -407.502040 178.838519 BFGS: 322 22:16:38 -407.929621 176.146555 BFGS: 323 22:16:38 -408.327008 182.724833 BFGS: 324 22:16:38 -408.695435 193.621668 BFGS: 325 22:16:38 -409.036465 205.067525 BFGS: 326 22:16:38 -409.352020 216.975048 BFGS: 327 22:16:38 -409.644450 229.293610 BFGS: 328 22:16:38 -409.916669 242.120183 BFGS: 329 22:16:38 -410.172029 255.552609 BFGS: 330 22:16:38 -410.415275 269.689858 BFGS: 331 22:16:38 -410.652545 284.579698 BFGS: 332 22:16:38 -410.891879 300.070752 BFGS: 333 22:16:38 -411.143725 315.334067 BFGS: 334 22:16:38 -411.421222 327.026609 BFGS: 335 22:16:38 -411.739329 322.122400 BFGS: 336 22:16:38 -412.109359 259.454312 BFGS: 337 22:16:38 -412.502429 94.235343 BFGS: 338 22:16:38 -412.955032 257.441935 BFGS: 339 22:16:38 -413.412611 192.321288 BFGS: 340 22:16:38 -413.817811 157.872383 BFGS: 341 22:16:39 -414.194191 122.150963 BFGS: 342 22:16:39 -414.546500 90.570876 BFGS: 343 22:16:39 -414.878836 61.793174 BFGS: 344 22:16:39 -415.193506 56.942144 BFGS: 345 22:16:39 -415.489143 54.442847 BFGS: 346 22:16:39 -415.739688 52.529544 BFGS: 347 22:16:39 -415.957470 51.050433 BFGS: 348 22:16:39 -416.139111 49.906241 BFGS: 349 22:16:39 -416.282481 60.754213 BFGS: 350 22:16:39 -416.413048 79.932179 BFGS: 351 22:16:39 -416.535117 92.445504 BFGS: 352 22:16:39 -416.649972 99.530450 BFGS: 353 22:16:39 -416.758279 102.440951 BFGS: 354 22:16:39 -416.860457 102.124079 BFGS: 355 22:16:39 -416.956763 99.276130 BFGS: 356 22:16:39 -417.047332 94.424143 BFGS: 357 22:16:39 -417.132195 87.988861 BFGS: 358 22:16:39 -417.211270 80.329429 BFGS: 359 22:16:39 -417.284468 71.871642 BFGS: 360 22:16:39 -417.351615 63.091465 BFGS: 361 22:16:39 -417.412529 64.364325 BFGS: 362 22:16:39 -417.467092 65.588405 BFGS: 363 22:16:39 -417.515391 66.719214 BFGS: 364 22:16:39 -417.558167 67.638038 BFGS: 365 22:16:39 -417.585308 67.557557 BFGS: 366 22:16:39 -417.615754 66.443101 BFGS: 367 22:16:39 -417.636986 64.894385 BFGS: 368 22:16:39 -417.651312 63.549561 BFGS: 369 22:16:39 -417.660101 62.895598 BFGS: 370 22:16:39 -417.668506 62.578028 BFGS: 371 22:16:39 -417.677188 62.609751 BFGS: 372 22:16:39 -417.686693 62.881693 BFGS: 373 22:16:39 -417.694888 63.079445 BFGS: 374 22:16:39 -417.700266 62.896862 BFGS: 375 22:16:39 -417.703839 62.360791 BFGS: 376 22:16:39 -417.707484 61.465705 BFGS: 377 22:16:39 -417.711832 60.313469 BFGS: 378 22:16:39 -417.719041 58.690744 BFGS: 379 22:16:39 -417.734223 56.051534 BFGS: 380 22:16:39 -417.769450 51.161574 BFGS: 381 22:16:40 -417.842502 42.609667 BFGS: 382 22:16:40 -417.960747 422.822429 BFGS: 383 22:16:40 -417.938103 402.848860 BFGS: 384 22:16:40 -418.113566 283.509000 BFGS: 385 22:16:40 -418.283346 82.001019 BFGS: 386 22:16:40 -418.367393 15.835056 BFGS: 387 22:16:40 -418.475483 24.446637 BFGS: 388 22:16:40 -418.506990 8.845702 BFGS: 389 22:16:40 -418.529573 10.992026 BFGS: 390 22:16:40 -418.533226 11.061572 BFGS: 391 22:16:40 -418.539537 11.314805 BFGS: 392 22:16:40 -418.543538 11.299954 BFGS: 393 22:16:40 -418.563153 11.939861 BFGS: 394 22:16:40 -418.602272 27.614328 BFGS: 395 22:16:40 -418.690717 65.845971 BFGS: 396 22:16:40 -418.868789 146.810875 BFGS: 397 22:16:40 -419.310417 303.528136 BFGS: 398 22:16:40 -419.721521 322.330110 BFGS: 399 22:16:40 -420.181013 393.431259 BFGS: 400 22:16:40 -420.641157 405.751168 BFGS: 401 22:16:40 -421.006484 467.778345 BFGS: 402 22:16:40 -421.306400 480.967048 BFGS: 403 22:16:40 -421.577053 528.222299 BFGS: 404 22:16:40 -421.826776 546.681146 BFGS: 405 22:16:40 -422.070925 593.010708 BFGS: 406 22:16:40 -422.318947 622.352552 BFGS: 407 22:16:40 -422.584684 682.523154 BFGS: 408 22:16:41 -422.875926 731.367649 BFGS: 409 22:16:41 -423.182204 769.150709 BFGS: 410 22:16:41 -423.912779 1194.424418 BFGS: 411 22:16:41 -423.865346 1155.641672 BFGS: 412 22:16:41 -423.146032 481.037170 BFGS: 413 22:16:41 -424.878758 585.898455 BFGS: 414 22:16:41 -425.130206 587.318126 BFGS: 415 22:16:41 -425.363055 514.109277 BFGS: 416 22:16:41 -425.610178 460.864652 BFGS: 417 22:16:41 -425.897332 291.299380 BFGS: 418 22:16:41 -426.154724 192.672419 BFGS: 419 22:16:41 -426.421575 72.520963 BFGS: 420 22:16:41 -426.553932 871.971079 BFGS: 421 22:16:41 -425.934555 2189.697585 BFGS: 422 22:16:41 -425.316412 1048.834291 BFGS: 423 22:16:41 -426.148886 1105.287358 BFGS: 424 22:16:41 -426.222232 1034.472631 BFGS: 425 22:16:41 -426.260058 922.135093 BFGS: 426 22:16:41 -426.288577 854.796691 BFGS: 427 22:16:41 -426.336052 733.958548 BFGS: 428 22:16:41 -426.377544 678.945871 BFGS: 429 22:16:41 -426.454262 622.741736 BFGS: 430 22:16:41 -426.651270 456.576256 BFGS: 431 22:16:41 -426.951502 243.907798 BFGS: 432 22:16:42 -426.790240 1865.456548 BFGS: 433 22:16:42 -427.024751 92.628803 BFGS: 434 22:16:42 -427.011335 635.304468 BFGS: 435 22:16:42 -427.027789 191.782275 BFGS: 436 22:16:42 -427.046930 66.610524 BFGS: 437 22:16:42 -427.066369 11.048460 BFGS: 438 22:16:42 -427.071448 98.648122 BFGS: 439 22:16:42 -427.075918 137.081731 BFGS: 440 22:16:42 -427.142102 76.688980 BFGS: 441 22:16:42 -427.220706 59.664855 BFGS: 442 22:16:42 -427.283967 32.217122 BFGS: 443 22:16:42 -427.295976 179.910643 BFGS: 444 22:16:42 -427.307166 70.585262 BFGS: 445 22:16:42 -427.312374 43.173358 BFGS: 446 22:16:42 -427.315514 65.203049 BFGS: 447 22:16:42 -427.321990 99.036257 BFGS: 448 22:16:42 -427.336160 117.822230 BFGS: 449 22:16:42 -426.167106 24265.238972 BFGS: 450 22:16:42 -423.530308 2294.269166 BFGS: 451 22:16:42 -424.306446 1520.747087 BFGS: 452 22:16:42 -424.751963 1140.227763 BFGS: 453 22:16:42 -425.070301 867.070406 BFGS: 454 22:16:42 -425.266231 703.377311 BFGS: 455 22:16:42 -425.398328 600.768158 BFGS: 456 22:16:42 -425.460233 555.430024 BFGS: 457 22:16:43 -425.502618 539.215499 BFGS: 458 22:16:43 -425.588737 526.863793 BFGS: 459 22:16:43 -425.761073 517.207063 BFGS: 460 22:16:43 -426.123262 483.136971 BFGS: 461 22:16:43 -426.422337 427.429398 BFGS: 462 22:16:43 -426.747959 319.893760 BFGS: 463 22:16:43 -426.945505 412.162891 BFGS: 464 22:16:43 -427.086139 168.265642 BFGS: 465 22:16:43 -427.161181 115.944097 BFGS: 466 22:16:43 -427.245905 315.587702 BFGS: 467 22:16:43 -427.308518 141.140706 BFGS: 468 22:16:43 -427.350772 120.961060 BFGS: 469 22:16:43 -427.344864 1192.710339 BFGS: 470 22:16:43 -427.350349 714.184110 BFGS: 471 22:16:43 -427.317940 38.467123 BFGS: 472 22:16:43 -427.364808 63.205867 BFGS: 473 22:16:43 -427.392480 903.806803 BFGS: 474 22:16:43 -427.398656 391.618640 BFGS: 475 22:16:43 -427.398809 17.292008 BFGS: 476 22:16:43 -427.404645 31.116951 BFGS: 477 22:16:43 -427.410267 404.986657 BFGS: 478 22:16:43 -427.406199 132.367419 BFGS: 479 22:16:43 -427.409326 351.331555 BFGS: 480 22:16:43 -427.390210 4975.835722 BFGS: 481 22:16:43 -427.410416 43.676438 BFGS: 482 22:16:43 -427.410799 47.942776 BFGS: 483 22:16:43 -427.411026 118.336054 BFGS: 484 22:16:44 -427.411305 135.813838 BFGS: 485 22:16:44 -427.412823 81.296979 BFGS: 486 22:16:44 -427.413245 65.241888 BFGS: 487 22:16:44 -427.413664 67.803853 BFGS: 488 22:16:44 -427.413866 56.879559 BFGS: 489 22:16:44 -427.413905 75.124470 BFGS: 490 22:16:44 -427.413935 43.735828 BFGS: 491 22:16:44 -427.414031 135.423896 BFGS: 492 22:16:44 -427.414219 74.534979 BFGS: 493 22:16:44 -427.414810 42.852419 BFGS: 494 22:16:44 -427.417220 19.300926 BFGS: 495 22:16:44 -427.419439 13.903773 BFGS: 496 22:16:44 -427.421268 9.919723 BFGS: 497 22:16:44 -427.421955 6.923266 BFGS: 498 22:16:44 -427.422046 5.728522 BFGS: 499 22:16:44 -427.422050 5.600438 BFGS: 500 22:16:44 -427.422052 5.522347 BFGS: 501 22:16:44 -427.422053 5.442448 BFGS: 502 22:16:44 -427.422054 5.343745 BFGS: 503 22:16:44 -427.422055 5.117755 BFGS: 504 22:16:44 -427.422058 4.666490 BFGS: 505 22:16:44 -427.422063 4.109342 BFGS: 506 22:16:44 -427.422069 4.343325 BFGS: 507 22:16:44 -427.422073 4.961854 BFGS: 508 22:16:44 -427.422075 4.982215 BFGS: 509 22:16:44 -427.422075 4.889175 BFGS: 510 22:16:44 -427.422075 4.816590 BFGS: 511 22:16:44 -427.422075 4.819854 BFGS: 512 22:16:44 -427.422075 4.845473 BFGS: 513 22:16:44 -427.422075 4.862301 BFGS: 514 22:16:44 -427.422076 4.887972 BFGS: 515 22:16:44 -427.422076 4.926749 BFGS: 516 22:16:44 -427.422078 4.990676 BFGS: 517 22:16:44 -427.422082 5.096662 BFGS: 518 22:16:44 -427.422094 5.276883 BFGS: 519 22:16:44 -427.422123 5.588569 BFGS: 520 22:16:44 -427.422201 6.138145 BFGS: 521 22:16:44 -427.422404 7.117938 BFGS: 522 22:16:44 -427.422935 8.858172 BFGS: 523 22:16:44 -427.424329 11.785291 BFGS: 524 22:16:45 -427.427686 12.494956 Minimization stalled after 525 steps. Maximum force component: 16.14014814316791 eV/Angstrom Maximum stress component: 0.014058914314783693 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 4.86899577e-01 2.50000000e-01] [1.82595294e-29 5.13100423e-01 7.50000000e-01] [5.00000000e-01 9.86899577e-01 2.50000000e-01] [5.00000000e-01 1.31004226e-02 7.50000000e-01] [0.00000000e+00 4.99997683e-01 5.00344944e-01] [0.00000000e+00 5.00002317e-01 3.44944208e-04] [0.00000000e+00 4.99997683e-01 9.99655056e-01] [8.21733770e-31 5.00002317e-01 4.99655056e-01] [5.00000000e-01 9.99997683e-01 5.00344944e-01] [5.00000000e-01 2.31729386e-06 3.44944208e-04] [5.00000000e-01 9.99997683e-01 9.99655056e-01] [5.00000000e-01 2.31729386e-06 4.99655056e-01] [9.68372255e-35 4.99997695e-01 5.00344624e-01] [9.42105431e-35 5.00002305e-01 3.44623598e-04] [0.00000000e+00 4.99997695e-01 9.99655376e-01] [6.51792117e-35 5.00002305e-01 4.99655376e-01] [5.00000000e-01 9.99997695e-01 5.00344624e-01] [5.00000000e-01 2.30522326e-06 3.44623598e-04] [5.00000000e-01 9.99997695e-01 9.99655376e-01] [5.00000000e-01 2.30522326e-06 4.99655376e-01] [3.78216042e-34 5.06190597e-01 2.50000000e-01] [0.00000000e+00 4.93809403e-01 7.50000000e-01] [5.00000000e-01 6.19059739e-03 2.50000000e-01] [5.00000000e-01 9.93809403e-01 7.50000000e-01] [6.86598903e-35 1.66263172e-01 4.55647288e-01] [6.66925903e-35 8.33736828e-01 9.55647288e-01] [9.38632239e-36 1.66263172e-01 4.43527119e-02] [0.00000000e+00 8.33736828e-01 5.44352712e-01] [5.00000000e-01 6.66263172e-01 4.55647288e-01] [5.00000000e-01 3.33736828e-01 9.55647288e-01] [5.00000000e-01 6.66263172e-01 4.43527119e-02] [5.00000000e-01 3.33736828e-01 5.44352712e-01]] cellpar = Cell([[4.2873005048145565, -2.781714896824293e-36, 0.0], [5.739844920286828e-35, 7.405309168405666, 0.0], [0.0, 0.0, 9.157478456393411]]) forces = [[-2.30916393e-36 -2.97918726e-01 0.00000000e+00] [ 2.30916393e-36 2.97918726e-01 9.02997093e-31] [ 1.05687808e-31 -2.97918726e-01 -9.02997093e-31] [ 2.30916393e-36 2.97918726e-01 4.51498547e-31] [-4.05848861e-29 1.53487408e+01 -1.68936421e+00] [ 2.02923836e-29 -1.53487408e+01 -1.68936421e+00] [ 2.02926215e-29 1.53487408e+01 1.68936421e+00] [ 1.35282161e-29 -1.53487408e+01 1.68936421e+00] [ 2.70567890e-29 1.53487408e+01 -1.68936421e+00] [-4.05851241e-29 -1.53487408e+01 -1.68936421e+00] [-2.70565511e-29 1.53487408e+01 1.68936421e+00] [-4.05851241e-29 -1.53487408e+01 1.68936421e+00] [ 1.35282099e-29 -1.61401481e+01 -4.54382990e+00] [ 1.35284601e-29 1.61401481e+01 -4.54382990e+00] [-1.69105439e-29 -1.61401481e+01 4.54382990e+00] [-4.39669637e-29 1.61401481e+01 4.54382990e+00] [-1.25102066e-34 -1.61401481e+01 -4.54382990e+00] [ 2.70567952e-29 1.61401481e+01 -4.54382990e+00] [-5.41134652e-29 -1.61401481e+01 4.54382990e+00] [-2.70565450e-29 1.61401481e+01 4.54382990e+00] [ 1.20642199e-36 1.55647547e-01 0.00000000e+00] [-1.20642199e-36 -1.55647547e-01 0.00000000e+00] [ 1.20642199e-36 1.55647547e-01 0.00000000e+00] [-1.20642199e-36 -1.55647547e-01 0.00000000e+00] [-3.38208257e-30 1.52764442e-01 4.18246533e-01] [ 3.38208257e-30 -1.52764442e-01 4.18246533e-01] [ 1.18407508e-36 1.52764442e-01 -4.18246533e-01] [-1.18407508e-36 -1.52764442e-01 -4.18246533e-01] [ 1.18407508e-36 1.52764442e-01 4.18246533e-01] [-1.18407508e-36 -1.52764442e-01 4.18246533e-01] [ 1.18407508e-36 1.52764442e-01 -4.18246533e-01] [-1.18407508e-36 -1.52764442e-01 -4.18246533e-01]] stress = [ 1.40589143e-02 5.79295351e-03 -1.17980299e-02 0.00000000e+00 0.00000000e+00 1.59020566e-30] energy per atom = -13.357115194721459 ===============================================