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_001 ==== 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 11:05:04 -122.643458 4.978769 BFGS: 1 11:05:05 -123.572351 4.859520 BFGS: 2 11:05:05 -124.436589 4.745933 BFGS: 3 11:05:05 -125.249095 4.630920 BFGS: 4 11:05:05 -126.015491 4.524820 BFGS: 5 11:05:05 -126.742435 4.440783 BFGS: 6 11:05:05 -127.436783 4.366891 BFGS: 7 11:05:05 -128.100070 4.287331 BFGS: 8 11:05:05 -128.733714 4.204363 BFGS: 9 11:05:05 -129.336534 4.068690 BFGS: 10 11:05:05 -129.891980 3.920173 BFGS: 11 11:05:05 -130.420301 3.801730 BFGS: 12 11:05:05 -130.929272 3.691986 BFGS: 13 11:05:05 -131.422694 3.583663 BFGS: 14 11:05:05 -131.905065 3.465512 BFGS: 15 11:05:05 -132.374626 3.336690 BFGS: 16 11:05:06 -132.831579 3.204387 BFGS: 17 11:05:06 -133.277272 3.068549 BFGS: 18 11:05:06 -133.712467 2.926612 BFGS: 19 11:05:06 -134.137737 2.780415 BFGS: 20 11:05:06 -134.554494 2.636031 BFGS: 21 11:05:06 -134.966973 2.492595 BFGS: 22 11:05:06 -135.377055 2.397450 BFGS: 23 11:05:06 -135.785455 2.419136 BFGS: 24 11:05:06 -136.192538 2.439753 BFGS: 25 11:05:06 -136.598000 2.452089 BFGS: 26 11:05:06 -137.000490 2.473221 BFGS: 27 11:05:06 -137.396049 2.501557 BFGS: 28 11:05:06 -137.785753 2.525964 BFGS: 29 11:05:06 -138.170310 2.545384 BFGS: 30 11:05:06 -138.556685 2.591959 BFGS: 31 11:05:07 -138.966418 2.634039 BFGS: 32 11:05:07 -139.408445 2.677712 BFGS: 33 11:05:07 -139.880444 2.718923 BFGS: 34 11:05:07 -140.377814 2.754589 BFGS: 35 11:05:07 -140.895647 2.780098 BFGS: 36 11:05:07 -141.428157 2.793582 BFGS: 37 11:05:07 -141.967361 2.799500 BFGS: 38 11:05:07 -142.500976 2.797496 BFGS: 39 11:05:07 -143.018798 2.783046 BFGS: 40 11:05:07 -143.514742 2.742625 BFGS: 41 11:05:07 -143.986444 2.688600 BFGS: 42 11:05:07 -144.435301 2.622981 BFGS: 43 11:05:07 -144.862947 2.543111 BFGS: 44 11:05:07 -145.271950 2.434362 BFGS: 45 11:05:07 -145.666231 2.318882 BFGS: 46 11:05:07 -146.046818 2.200725 BFGS: 47 11:05:07 -146.414836 2.080388 BFGS: 48 11:05:07 -146.770966 1.958365 BFGS: 49 11:05:07 -147.115733 1.835741 BFGS: 50 11:05:07 -147.449715 1.713830 BFGS: 51 11:05:08 -147.773559 1.593426 BFGS: 52 11:05:08 -148.087447 1.467026 BFGS: 53 11:05:08 -148.391277 1.339817 BFGS: 54 11:05:08 -148.685061 1.267657 BFGS: 55 11:05:08 -148.964580 1.242023 BFGS: 56 11:05:08 -149.235418 1.205532 BFGS: 57 11:05:08 -149.499917 1.161935 BFGS: 58 11:05:08 -149.759787 1.112563 BFGS: 59 11:05:08 -150.016517 1.057602 BFGS: 60 11:05:08 -150.269562 0.996875 BFGS: 61 11:05:08 -150.521226 0.930551 BFGS: 62 11:05:08 -150.772951 0.854969 BFGS: 63 11:05:08 -151.024929 0.834893 BFGS: 64 11:05:08 -151.276815 0.851873 BFGS: 65 11:05:09 -151.524497 0.842603 BFGS: 66 11:05:09 -151.761360 0.819516 BFGS: 67 11:05:09 -151.985696 0.778119 BFGS: 68 11:05:09 -152.182343 0.676681 BFGS: 69 11:05:09 -152.346050 0.641135 BFGS: 70 11:05:09 -152.480728 0.637567 BFGS: 71 11:05:09 -152.595181 0.756720 BFGS: 72 11:05:09 -152.713016 0.795848 BFGS: 73 11:05:09 -152.850018 0.871286 BFGS: 74 11:05:09 -152.989342 1.007097 BFGS: 75 11:05:09 -153.149135 1.079183 BFGS: 76 11:05:09 -153.399240 1.128050 BFGS: 77 11:05:09 -153.749766 1.261341 BFGS: 78 11:05:09 -154.194884 1.391462 BFGS: 79 11:05:09 -154.762104 1.427972 BFGS: 80 11:05:09 -155.467543 1.629483 BFGS: 81 11:05:10 -156.301735 1.853928 BFGS: 82 11:05:10 -157.272201 2.072230 BFGS: 83 11:05:10 -158.386321 2.286369 BFGS: 84 11:05:10 -159.659070 2.534504 BFGS: 85 11:05:10 -161.097752 2.784120 BFGS: 86 11:05:10 -162.690016 3.023549 BFGS: 87 11:05:10 -164.425424 3.244908 BFGS: 88 11:05:10 -166.335464 3.502982 BFGS: 89 11:05:10 -168.646330 4.413198 BFGS: 90 11:05:10 -171.579976 3.681527 BFGS: 91 11:05:10 -173.785053 3.883272 BFGS: 92 11:05:10 -175.069064 3.893070 BFGS: 93 11:05:10 -177.759032 4.487535 BFGS: 94 11:05:10 -179.183962 5.166356 BFGS: 95 11:05:10 -180.575722 5.607829 BFGS: 96 11:05:11 -181.848435 5.402620 BFGS: 97 11:05:11 -183.007263 5.084732 BFGS: 98 11:05:11 -184.154709 4.786397 BFGS: 99 11:05:11 -185.316785 4.501764 BFGS: 100 11:05:11 -186.541797 4.427516 BFGS: 101 11:05:11 -187.915061 4.494398 BFGS: 102 11:05:11 -189.745622 4.787412 BFGS: 103 11:05:11 -190.859463 115.957672 BFGS: 104 11:05:11 -191.392189 307.621346 BFGS: 105 11:05:11 -193.448504 90.208763 BFGS: 106 11:05:11 -195.600269 91.435320 BFGS: 107 11:05:11 -197.805892 93.498634 BFGS: 108 11:05:12 -200.120913 96.346733 BFGS: 109 11:05:12 -202.586285 99.835895 BFGS: 110 11:05:12 -206.194417 103.795948 BFGS: 111 11:05:12 -209.863353 108.353470 BFGS: 112 11:05:12 -214.344162 119.264350 BFGS: 113 11:05:12 -219.210883 137.212274 BFGS: 114 11:05:12 -224.406935 171.836987 BFGS: 115 11:05:12 -228.398362 234.365114 BFGS: 116 11:05:12 -231.358503 202.141553 BFGS: 117 11:05:13 -233.983448 146.853652 BFGS: 118 11:05:13 -236.408627 82.704751 BFGS: 119 11:05:13 -237.915864 302.650005 BFGS: 120 11:05:13 -240.583414 11.201285 BFGS: 121 11:05:13 -243.156874 10.794424 BFGS: 122 11:05:13 -245.672947 9.995495 BFGS: 123 11:05:13 -247.467927 8.833043 BFGS: 124 11:05:13 -249.063438 8.217356 BFGS: 125 11:05:13 -250.877504 7.827230 BFGS: 126 11:05:13 -252.796835 7.829074 BFGS: 127 11:05:13 -254.764776 8.097400 BFGS: 128 11:05:13 -256.411131 158.514212 BFGS: 129 11:05:13 -254.886172 220.591207 BFGS: 130 11:05:13 -255.430763 56.992086 BFGS: 131 11:05:13 -256.567177 59.613832 BFGS: 132 11:05:13 -257.457793 62.903006 BFGS: 133 11:05:13 -258.209247 66.666960 BFGS: 134 11:05:13 -258.886051 70.981886 BFGS: 135 11:05:14 -259.523461 76.152212 BFGS: 136 11:05:14 -260.137973 82.508498 BFGS: 137 11:05:14 -260.738361 90.596670 BFGS: 138 11:05:14 -261.328155 101.481899 BFGS: 139 11:05:14 -261.915339 115.843724 BFGS: 140 11:05:14 -262.514450 137.618635 BFGS: 141 11:05:14 -263.167048 182.779666 BFGS: 142 11:05:14 -262.088114 1231.193894 BFGS: 143 11:05:14 -261.568458 1341.881898 BFGS: 144 11:05:14 -262.139835 545.677460 BFGS: 145 11:05:14 -264.729353 438.680927 BFGS: 146 11:05:14 -266.190415 326.664186 BFGS: 147 11:05:14 -267.065374 223.019168 BFGS: 148 11:05:14 -267.690140 145.040830 BFGS: 149 11:05:14 -268.208310 90.973988 BFGS: 150 11:05:14 -268.674414 54.891637 BFGS: 151 11:05:14 -269.109419 31.387137 BFGS: 152 11:05:14 -269.522076 19.123404 BFGS: 153 11:05:14 -269.916487 10.383784 BFGS: 154 11:05:14 -270.294754 9.766305 BFGS: 155 11:05:14 -270.657987 14.289361 BFGS: 156 11:05:14 -271.006765 17.516565 BFGS: 157 11:05:14 -271.341325 19.493391 BFGS: 158 11:05:15 -271.661669 20.466684 BFGS: 159 11:05:15 -271.967647 20.655198 BFGS: 160 11:05:15 -272.258978 20.230753 BFGS: 161 11:05:15 -272.535301 19.326594 BFGS: 162 11:05:15 -272.796214 18.048289 BFGS: 163 11:05:15 -273.041415 16.483628 BFGS: 164 11:05:15 -273.270828 14.711237 BFGS: 165 11:05:15 -273.484546 12.808413 BFGS: 166 11:05:15 -273.682801 10.864407 BFGS: 167 11:05:15 -273.865990 9.012040 BFGS: 168 11:05:15 -274.034765 7.489868 BFGS: 169 11:05:15 -274.190188 6.714372 BFGS: 170 11:05:15 -274.334002 7.132503 BFGS: 171 11:05:15 -274.469157 8.779973 BFGS: 172 11:05:15 -274.600646 11.364995 BFGS: 173 11:05:15 -274.736343 14.653669 BFGS: 174 11:05:15 -274.882987 18.395242 BFGS: 175 11:05:15 -275.078195 22.803892 BFGS: 176 11:05:15 -275.419607 28.447300 BFGS: 177 11:05:15 -275.856429 33.853256 BFGS: 178 11:05:15 -276.366877 38.607880 BFGS: 179 11:05:15 -276.960781 42.686328 BFGS: 180 11:05:15 -277.645853 46.204721 BFGS: 181 11:05:15 -278.443560 49.231085 BFGS: 182 11:05:15 -279.350660 51.855895 BFGS: 183 11:05:16 -280.338643 54.135193 BFGS: 184 11:05:16 -281.363697 56.136799 BFGS: 185 11:05:16 -282.432128 57.870190 BFGS: 186 11:05:16 -283.594023 60.862630 BFGS: 187 11:05:16 -284.858135 65.999980 BFGS: 188 11:05:16 -286.262716 73.284971 BFGS: 189 11:05:16 -287.840796 82.096745 BFGS: 190 11:05:16 -289.610578 90.992481 BFGS: 191 11:05:16 -291.574211 99.115530 BFGS: 192 11:05:16 -293.722983 128.603514 BFGS: 193 11:05:17 -296.056267 166.954344 BFGS: 194 11:05:17 -298.846370 188.331026 BFGS: 195 11:05:17 -301.740357 208.757385 BFGS: 196 11:05:17 -304.383243 206.740198 BFGS: 197 11:05:17 -307.019227 216.795819 BFGS: 198 11:05:17 -309.251520 80.519530 BFGS: 199 11:05:17 -309.540999 3016.332082 BFGS: 200 11:05:17 -311.866187 2012.111582 BFGS: 201 11:05:17 -313.262646 323.781448 BFGS: 202 11:05:18 -314.082884 261.680735 BFGS: 203 11:05:18 -314.653489 135.815609 BFGS: 204 11:05:18 -315.090985 86.315339 BFGS: 205 11:05:18 -315.273699 96.537731 BFGS: 206 11:05:18 -315.406273 82.848275 BFGS: 207 11:05:18 -315.539934 50.635113 BFGS: 208 11:05:18 -315.652561 37.601255 BFGS: 209 11:05:19 -315.758242 25.713952 BFGS: 210 11:05:19 -315.855837 55.034481 BFGS: 211 11:05:19 -315.940288 72.635108 BFGS: 212 11:05:19 -316.009576 80.347420 BFGS: 213 11:05:19 -316.066229 81.659367 BFGS: 214 11:05:19 -316.113068 78.835305 BFGS: 215 11:05:19 -316.151450 73.213026 BFGS: 216 11:05:19 -316.181889 65.556367 BFGS: 217 11:05:19 -316.199399 58.109366 BFGS: 218 11:05:19 -316.214580 44.533749 BFGS: 219 11:05:19 -316.228220 28.405282 BFGS: 220 11:05:19 -316.243937 28.988274 BFGS: 221 11:05:19 -316.266100 35.312280 BFGS: 222 11:05:20 -316.320379 41.460312 BFGS: 223 11:05:20 -316.378131 66.538166 BFGS: 224 11:05:20 -316.448670 116.812663 BFGS: 225 11:05:20 -313.331217 2168.567090 BFGS: 226 11:05:20 -315.189530 1374.541350 BFGS: 227 11:05:20 -316.483490 305.054398 BFGS: 228 11:05:20 -316.167733 383.978823 BFGS: 229 11:05:20 -316.478420 249.903749 BFGS: 230 11:05:20 -316.558254 279.968260 BFGS: 231 11:05:20 -316.586269 121.663023 BFGS: 232 11:05:20 -316.610902 53.780371 BFGS: 233 11:05:20 -316.622412 125.671766 BFGS: 234 11:05:20 -316.631161 66.068005 BFGS: 235 11:05:20 -316.639253 17.969440 BFGS: 236 11:05:21 -316.645657 17.214852 BFGS: 237 11:05:21 -316.649921 18.764594 BFGS: 238 11:05:21 -316.655718 48.309233 BFGS: 239 11:05:21 -316.662582 56.484527 BFGS: 240 11:05:21 -315.534784 43518.463142 BFGS: 241 11:05:21 -316.686560 98.463395 BFGS: 242 11:05:21 -316.692146 68.799640 BFGS: 243 11:05:21 -316.695524 9.716937 BFGS: 244 11:05:21 -316.699093 41.323849 BFGS: 245 11:05:21 -316.704051 37.518244 BFGS: 246 11:05:21 -316.706763 7.271462 BFGS: 247 11:05:21 -316.708492 7.851408 BFGS: 248 11:05:21 -316.714483 47.272474 BFGS: 249 11:05:21 -316.722429 84.735629 BFGS: 250 11:05:21 -316.743200 310.259147 BFGS: 251 11:05:21 -316.790804 270.285782 BFGS: 252 11:05:21 -310.106171 2932.390900 BFGS: 253 11:05:21 -316.292679 3369.779859 BFGS: 254 11:05:22 -309.660163 5166.525131 BFGS: 255 11:05:22 -311.561605 2935.790695 BFGS: 256 11:05:22 -312.869290 2902.936708 BFGS: 257 11:05:22 -313.864780 2973.419805 BFGS: 258 11:05:22 -315.227672 2924.349398 BFGS: 259 11:05:22 -316.421383 2308.718746 BFGS: 260 11:05:22 -316.759603 908.950149 BFGS: 261 11:05:23 -316.825017 1112.176866 BFGS: 262 11:05:23 -316.870724 778.861781 BFGS: 263 11:05:23 -316.930754 132.305455 BFGS: 264 11:05:23 -316.938211 64.114627 BFGS: 265 11:05:23 -316.940810 38.454351 BFGS: 266 11:05:23 -316.941138 27.877931 BFGS: 267 11:05:23 -316.941403 27.281220 BFGS: 268 11:05:23 -316.941660 27.910024 BFGS: 269 11:05:24 -316.942296 28.364931 BFGS: 270 11:05:24 -316.943825 30.022148 BFGS: 271 11:05:24 -316.947942 33.434624 BFGS: 272 11:05:24 -316.958577 38.589672 BFGS: 273 11:05:24 -316.974277 1315.740221 BFGS: 274 11:05:24 -316.794942 3561.717921 BFGS: 275 11:05:24 -313.246443 26595.504985 BFGS: 276 11:05:24 -306.914108 29164.311182 BFGS: 277 11:05:25 -315.703539 11175.967442 BFGS: 278 11:05:25 -316.474131 7601.753563 BFGS: 279 11:05:25 -316.795253 5048.229522 BFGS: 280 11:05:25 -316.998901 654.029877 BFGS: 281 11:05:25 -317.010751 225.333975 BFGS: 282 11:05:25 -317.015571 155.445155 BFGS: 283 11:05:25 -317.016313 57.202692 BFGS: 284 11:05:25 -317.016698 43.741628 BFGS: 285 11:05:25 -317.016866 44.633381 BFGS: 286 11:05:25 -317.016960 38.543914 BFGS: 287 11:05:26 -317.017121 32.857026 BFGS: 288 11:05:26 -317.017495 24.328101 BFGS: 289 11:05:26 -317.018512 19.284208 BFGS: 290 11:05:26 -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 11:05:30 -118.163228 4.185380 BFGS: 1 11:05:30 -119.966573 4.169638 BFGS: 2 11:05:30 -121.542004 4.121505 BFGS: 3 11:05:30 -122.930735 4.049685 BFGS: 4 11:05:30 -124.162253 3.959369 BFGS: 5 11:05:30 -125.258307 3.854753 BFGS: 6 11:05:30 -126.246717 3.770291 BFGS: 7 11:05:30 -127.181220 3.701745 BFGS: 8 11:05:30 -128.074028 3.621619 BFGS: 9 11:05:30 -128.926374 3.529241 BFGS: 10 11:05:30 -129.734408 3.426147 BFGS: 11 11:05:30 -130.497282 3.313051 BFGS: 12 11:05:30 -131.215516 3.201164 BFGS: 13 11:05:30 -131.902417 3.137712 BFGS: 14 11:05:30 -132.562510 3.031965 BFGS: 15 11:05:30 -133.122995 2.767229 BFGS: 16 11:05:30 -133.596970 2.569183 BFGS: 17 11:05:30 -134.014256 2.394373 BFGS: 18 11:05:31 -134.384999 2.231354 BFGS: 19 11:05:31 -134.714352 2.077857 BFGS: 20 11:05:31 -135.008312 1.937589 BFGS: 21 11:05:31 -135.271263 1.798962 BFGS: 22 11:05:31 -135.507479 1.663024 BFGS: 23 11:05:31 -135.724864 1.544258 BFGS: 24 11:05:31 -135.928870 1.493567 BFGS: 25 11:05:31 -136.120582 1.396395 BFGS: 26 11:05:31 -136.303644 1.305866 BFGS: 27 11:05:31 -136.488957 1.266684 BFGS: 28 11:05:31 -136.677524 1.294988 BFGS: 29 11:05:31 -136.872953 1.347621 BFGS: 30 11:05:31 -137.081918 1.451827 BFGS: 31 11:05:31 -137.317007 1.610244 BFGS: 32 11:05:31 -137.588013 1.813975 BFGS: 33 11:05:31 -137.901496 2.021693 BFGS: 34 11:05:31 -138.256179 2.211222 BFGS: 35 11:05:31 -138.653661 2.379042 BFGS: 36 11:05:31 -139.094079 2.530302 BFGS: 37 11:05:31 -139.570706 2.670344 BFGS: 38 11:05:31 -140.076869 2.794580 BFGS: 39 11:05:31 -140.604224 2.899569 BFGS: 40 11:05:31 -141.144165 2.983550 BFGS: 41 11:05:31 -141.688759 3.045612 BFGS: 42 11:05:31 -142.230746 3.086574 BFGS: 43 11:05:32 -142.762892 3.100213 BFGS: 44 11:05:32 -143.278568 3.094082 BFGS: 45 11:05:32 -143.773842 3.069591 BFGS: 46 11:05:32 -144.246687 3.026079 BFGS: 47 11:05:32 -144.696026 2.964377 BFGS: 48 11:05:32 -145.121263 2.886029 BFGS: 49 11:05:32 -145.521825 2.795053 BFGS: 50 11:05:32 -145.896729 2.699715 BFGS: 51 11:05:32 -146.248295 2.601175 BFGS: 52 11:05:32 -146.578894 2.483122 BFGS: 53 11:05:32 -146.890387 2.357668 BFGS: 54 11:05:32 -147.185592 2.229315 BFGS: 55 11:05:32 -147.467164 2.098893 BFGS: 56 11:05:32 -147.737091 1.967122 BFGS: 57 11:05:32 -147.997011 1.834693 BFGS: 58 11:05:32 -148.248341 1.702155 BFGS: 59 11:05:32 -148.492406 1.571007 BFGS: 60 11:05:32 -148.730564 1.441654 BFGS: 61 11:05:32 -148.964100 1.314151 BFGS: 62 11:05:32 -149.194287 1.188772 BFGS: 63 11:05:33 -149.422358 1.066098 BFGS: 64 11:05:33 -149.649515 0.946563 BFGS: 65 11:05:33 -149.876995 0.831089 BFGS: 66 11:05:33 -150.105633 0.757717 BFGS: 67 11:05:33 -150.335855 0.732618 BFGS: 68 11:05:33 -150.562947 0.705378 BFGS: 69 11:05:33 -150.785539 0.727580 BFGS: 70 11:05:33 -151.005871 0.744927 BFGS: 71 11:05:33 -151.222601 0.750008 BFGS: 72 11:05:33 -151.436401 0.754905 BFGS: 73 11:05:33 -151.646944 0.754562 BFGS: 74 11:05:33 -151.852210 0.740653 BFGS: 75 11:05:33 -152.047901 0.706480 BFGS: 76 11:05:33 -152.234131 0.689930 BFGS: 77 11:05:33 -152.402700 0.733974 BFGS: 78 11:05:33 -152.548291 0.724151 BFGS: 79 11:05:33 -152.673727 0.710371 BFGS: 80 11:05:33 -152.798512 0.661667 BFGS: 81 11:05:33 -152.940893 0.799099 BFGS: 82 11:05:34 -153.093390 0.907839 BFGS: 83 11:05:34 -153.314610 0.994559 BFGS: 84 11:05:34 -153.629697 1.132310 BFGS: 85 11:05:34 -154.036506 1.353582 BFGS: 86 11:05:34 -154.522503 1.527782 BFGS: 87 11:05:34 -155.106453 1.627868 BFGS: 88 11:05:34 -155.805614 1.638240 BFGS: 89 11:05:34 -156.622358 1.869135 BFGS: 90 11:05:34 -157.562950 2.091077 BFGS: 91 11:05:34 -158.643499 2.327310 BFGS: 92 11:05:34 -159.895946 2.587964 BFGS: 93 11:05:34 -161.321202 2.844652 BFGS: 94 11:05:34 -162.922585 3.098273 BFGS: 95 11:05:34 -164.710785 3.335743 BFGS: 96 11:05:34 -166.685872 3.793702 BFGS: 97 11:05:34 -169.324305 4.652983 BFGS: 98 11:05:34 -171.854144 3.796771 BFGS: 99 11:05:35 -174.281535 4.291490 BFGS: 100 11:05:35 -177.061502 4.629728 BFGS: 101 11:05:35 -179.880247 7.062422 BFGS: 102 11:05:35 -182.712878 18.631385 BFGS: 103 11:05:35 -181.021947 755.973690 BFGS: 104 11:05:35 -185.825980 4.911369 BFGS: 105 11:05:35 -188.198082 14.729215 BFGS: 106 11:05:35 -190.562712 27.687823 BFGS: 107 11:05:35 -192.905241 42.110368 BFGS: 108 11:05:35 -195.238210 52.897942 BFGS: 109 11:05:35 -197.505536 65.349702 BFGS: 110 11:05:35 -199.682199 73.589810 BFGS: 111 11:05:35 -201.761794 81.065406 BFGS: 112 11:05:35 -203.881289 81.297412 BFGS: 113 11:05:35 -206.986320 65.757431 BFGS: 114 11:05:35 -209.776079 53.733879 BFGS: 115 11:05:35 -213.294137 35.048449 BFGS: 116 11:05:35 -216.405925 32.172044 BFGS: 117 11:05:36 -219.461976 30.690575 BFGS: 118 11:05:36 -222.214543 34.532147 BFGS: 119 11:05:36 -224.294984 41.091804 BFGS: 120 11:05:36 -225.996849 40.134658 BFGS: 121 11:05:36 -227.793788 25.064578 BFGS: 122 11:05:36 -229.435371 12.788555 BFGS: 123 11:05:36 -230.982633 12.583696 BFGS: 124 11:05:36 -232.452265 22.489299 BFGS: 125 11:05:36 -233.928149 29.241929 BFGS: 126 11:05:36 -235.490065 35.229100 BFGS: 127 11:05:36 -237.268787 44.920325 BFGS: 128 11:05:36 -239.500258 62.331460 BFGS: 129 11:05:36 -242.620398 76.681362 BFGS: 130 11:05:36 -245.419478 21.946170 BFGS: 131 11:05:36 -246.474557 64.993706 BFGS: 132 11:05:36 -249.152992 104.158879 BFGS: 133 11:05:36 -251.293810 252.110755 BFGS: 134 11:05:36 -253.672919 142.607630 BFGS: 135 11:05:37 -255.683383 124.734704 BFGS: 136 11:05:37 -257.509047 139.987819 BFGS: 137 11:05:37 -259.319462 130.634135 BFGS: 138 11:05:37 -260.768559 132.627446 BFGS: 139 11:05:37 -261.910368 120.885771 BFGS: 140 11:05:37 -262.862705 124.415540 BFGS: 141 11:05:37 -263.742635 109.517746 BFGS: 142 11:05:37 -264.598971 118.028956 BFGS: 143 11:05:37 -265.473146 114.578858 BFGS: 144 11:05:37 -266.346185 109.318189 BFGS: 145 11:05:37 -267.236818 108.624288 BFGS: 146 11:05:37 -268.170058 91.301421 BFGS: 147 11:05:37 -269.027403 191.424149 BFGS: 148 11:05:37 -270.281239 501.360937 BFGS: 149 11:05:37 -271.605333 171.327752 BFGS: 150 11:05:37 -272.803966 137.680185 BFGS: 151 11:05:37 -273.899464 108.738233 BFGS: 152 11:05:38 -274.524046 111.808360 BFGS: 153 11:05:38 -275.090328 118.623770 BFGS: 154 11:05:38 -275.649233 122.794684 BFGS: 155 11:05:38 -276.207255 125.850394 BFGS: 156 11:05:38 -276.765847 127.875999 BFGS: 157 11:05:38 -277.326532 128.809885 BFGS: 158 11:05:38 -277.890302 128.741216 BFGS: 159 11:05:38 -278.457915 127.908520 BFGS: 160 11:05:38 -279.053624 126.791589 BFGS: 161 11:05:38 -279.646626 126.605391 BFGS: 162 11:05:38 -280.234379 126.631875 BFGS: 163 11:05:38 -280.810668 125.905978 BFGS: 164 11:05:38 -281.377402 125.112405 BFGS: 165 11:05:39 -281.958709 124.766782 BFGS: 166 11:05:39 -282.541635 124.590175 BFGS: 167 11:05:39 -283.114267 123.741654 BFGS: 168 11:05:39 -283.665995 122.621089 BFGS: 169 11:05:39 -284.192540 121.128376 BFGS: 170 11:05:39 -284.697059 119.876287 BFGS: 171 11:05:39 -285.183149 119.339008 BFGS: 172 11:05:39 -285.662970 118.609184 BFGS: 173 11:05:39 -286.174574 118.052568 BFGS: 174 11:05:39 -286.707724 117.169095 BFGS: 175 11:05:39 -287.264567 116.750309 BFGS: 176 11:05:39 -287.831623 116.181809 BFGS: 177 11:05:39 -288.424846 115.434865 BFGS: 178 11:05:39 -289.021471 115.234096 BFGS: 179 11:05:40 -289.644674 113.895408 BFGS: 180 11:05:40 -290.266085 113.713691 BFGS: 181 11:05:40 -290.865661 113.017297 BFGS: 182 11:05:40 -291.444308 113.475212 BFGS: 183 11:05:40 -292.007252 113.774485 BFGS: 184 11:05:40 -292.557662 114.325133 BFGS: 185 11:05:40 -293.099580 114.969190 BFGS: 186 11:05:40 -293.657177 115.355105 BFGS: 187 11:05:40 -294.195632 115.773501 BFGS: 188 11:05:40 -294.705365 116.718538 BFGS: 189 11:05:40 -295.187970 118.185661 BFGS: 190 11:05:40 -295.653240 120.223433 BFGS: 191 11:05:40 -296.111060 122.818940 BFGS: 192 11:05:40 -296.567356 125.964784 BFGS: 193 11:05:40 -297.024694 129.686908 BFGS: 194 11:05:40 -297.483751 134.046505 BFGS: 195 11:05:40 -297.944302 139.138327 BFGS: 196 11:05:40 -298.405993 145.085928 BFGS: 197 11:05:41 -298.867730 152.052941 BFGS: 198 11:05:41 -299.328848 160.235644 BFGS: 199 11:05:41 -299.789292 169.844074 BFGS: 200 11:05:41 -300.257853 179.369952 BFGS: 201 11:05:41 -300.740642 187.444704 BFGS: 202 11:05:41 -301.241211 193.333496 BFGS: 203 11:05:41 -301.761458 196.942454 BFGS: 204 11:05:41 -302.302265 198.620305 BFGS: 205 11:05:41 -302.863961 198.904311 BFGS: 206 11:05:41 -303.446768 198.332148 BFGS: 207 11:05:41 -304.050364 197.391571 BFGS: 208 11:05:41 -304.674035 196.510532 BFGS: 209 11:05:41 -305.316831 196.087428 BFGS: 210 11:05:41 -305.977743 196.575646 BFGS: 211 11:05:41 -306.656180 198.647011 BFGS: 212 11:05:41 -307.353272 203.612518 BFGS: 213 11:05:41 -308.077105 215.042054 BFGS: 214 11:05:41 -308.895888 249.880088 BFGS: 215 11:05:41 -309.802017 221.010227 BFGS: 216 11:05:41 -310.616650 208.615239 BFGS: 217 11:05:41 -311.388810 200.037847 BFGS: 218 11:05:41 -312.178434 182.971638 BFGS: 219 11:05:42 -312.968715 162.034785 BFGS: 220 11:05:42 -313.752009 133.312598 BFGS: 221 11:05:42 -314.516665 72.984245 BFGS: 222 11:05:42 -315.510328 123.427135 BFGS: 223 11:05:42 -316.417409 119.806824 BFGS: 224 11:05:42 -317.323729 115.629053 BFGS: 225 11:05:42 -318.230247 111.063213 BFGS: 226 11:05:42 -319.137749 106.312867 BFGS: 227 11:05:42 -320.045192 101.503638 BFGS: 228 11:05:42 -320.951374 96.772198 BFGS: 229 11:05:42 -321.855127 92.219460 BFGS: 230 11:05:42 -322.755349 87.899479 BFGS: 231 11:05:42 -323.651212 83.824479 BFGS: 232 11:05:42 -324.542122 79.980294 BFGS: 233 11:05:42 -325.428152 76.336440 BFGS: 234 11:05:42 -326.311001 72.975695 BFGS: 235 11:05:42 -327.190567 69.907211 BFGS: 236 11:05:42 -328.072935 66.979395 BFGS: 237 11:05:42 -328.956670 64.351942 BFGS: 238 11:05:42 -329.840181 61.859125 BFGS: 239 11:05:42 -330.722121 59.454107 BFGS: 240 11:05:42 -331.601412 57.109388 BFGS: 241 11:05:42 -332.477210 54.797575 BFGS: 242 11:05:42 -333.348875 52.490022 BFGS: 243 11:05:42 -334.216044 50.155728 BFGS: 244 11:05:42 -335.078504 47.798115 BFGS: 245 11:05:42 -335.935620 45.372130 BFGS: 246 11:05:42 -336.786843 42.842265 BFGS: 247 11:05:42 -337.632514 40.113694 BFGS: 248 11:05:42 -338.472959 37.240308 BFGS: 249 11:05:42 -339.308328 33.615471 BFGS: 250 11:05:42 -340.138992 32.466769 BFGS: 251 11:05:42 -340.964278 24.308332 BFGS: 252 11:05:42 -341.769687 197.432279 BFGS: 253 11:05:42 -342.577079 206.296752 BFGS: 254 11:05:42 -343.256586 1567.081138 BFGS: 255 11:05:42 -344.017898 498.796455 BFGS: 256 11:05:42 -344.919853 405.554229 BFGS: 257 11:05:42 -345.814677 347.034420 BFGS: 258 11:05:42 -346.704219 266.883721 BFGS: 259 11:05:42 -347.585454 74.168494 BFGS: 260 11:05:42 -348.445399 317.754893 BFGS: 261 11:05:42 -349.337221 282.753435 BFGS: 262 11:05:42 -350.234052 240.706794 BFGS: 263 11:05:42 -351.135107 215.183021 BFGS: 264 11:05:43 -352.044435 193.724724 BFGS: 265 11:05:43 -352.962003 176.067188 BFGS: 266 11:05:43 -353.884754 161.490356 BFGS: 267 11:05:43 -354.812933 148.959780 BFGS: 268 11:05:43 -355.746559 137.996138 BFGS: 269 11:05:43 -356.685572 128.290890 BFGS: 270 11:05:43 -357.636714 119.630185 BFGS: 271 11:05:43 -358.612459 110.801198 BFGS: 272 11:05:43 -359.640529 102.656218 BFGS: 273 11:05:43 -360.721598 107.892427 BFGS: 274 11:05:43 -361.852307 113.040767 BFGS: 275 11:05:43 -363.028362 118.029122 BFGS: 276 11:05:43 -364.244143 122.789006 BFGS: 277 11:05:43 -365.491913 127.257393 BFGS: 278 11:05:43 -366.762231 131.364195 BFGS: 279 11:05:43 -368.030383 135.260170 BFGS: 280 11:05:43 -369.291401 138.960885 BFGS: 281 11:05:43 -370.540727 142.487383 BFGS: 282 11:05:43 -371.774566 145.862998 BFGS: 283 11:05:43 -372.991317 149.110947 BFGS: 284 11:05:43 -374.198165 152.239624 BFGS: 285 11:05:43 -375.392779 155.254824 BFGS: 286 11:05:43 -376.573904 158.174104 BFGS: 287 11:05:43 -377.741973 160.999410 BFGS: 288 11:05:43 -378.897042 163.729354 BFGS: 289 11:05:43 -380.038878 166.361460 BFGS: 290 11:05:43 -381.167060 168.892796 BFGS: 291 11:05:43 -382.280957 171.319888 BFGS: 292 11:05:43 -383.379770 173.638885 BFGS: 293 11:05:43 -384.462607 175.845424 BFGS: 294 11:05:43 -385.536995 177.943332 BFGS: 295 11:05:43 -386.601598 179.879512 BFGS: 296 11:05:43 -387.653389 181.669572 BFGS: 297 11:05:44 -388.691836 183.324447 BFGS: 298 11:05:44 -389.716491 184.852492 BFGS: 299 11:05:44 -390.726959 186.259475 BFGS: 300 11:05:44 -391.722912 187.549257 BFGS: 301 11:05:44 -392.702934 188.723988 BFGS: 302 11:05:44 -393.667181 189.784144 BFGS: 303 11:05:44 -394.615114 190.726249 BFGS: 304 11:05:44 -395.546206 191.544551 BFGS: 305 11:05:44 -396.459889 192.231812 BFGS: 306 11:05:44 -397.355382 192.778538 BFGS: 307 11:05:44 -398.231638 193.173880 BFGS: 308 11:05:44 -399.087561 193.405222 BFGS: 309 11:05:44 -399.922028 193.457435 BFGS: 310 11:05:44 -400.717776 193.316476 BFGS: 311 11:05:44 -401.485344 192.988185 BFGS: 312 11:05:44 -402.225362 192.481614 BFGS: 313 11:05:44 -402.936528 191.792484 BFGS: 314 11:05:44 -403.617743 190.915244 BFGS: 315 11:05:44 -404.268198 189.843172 BFGS: 316 11:05:44 -404.887349 188.568857 BFGS: 317 11:05:44 -405.474732 187.083992 BFGS: 318 11:05:44 -406.029917 185.378933 BFGS: 319 11:05:44 -406.552736 183.443480 BFGS: 320 11:05:44 -407.043308 181.267021 BFGS: 321 11:05:45 -407.502040 178.838519 BFGS: 322 11:05:45 -407.929621 176.146555 BFGS: 323 11:05:45 -408.327008 182.724833 BFGS: 324 11:05:45 -408.695435 193.621668 BFGS: 325 11:05:45 -409.036465 205.067525 BFGS: 326 11:05:45 -409.352020 216.975048 BFGS: 327 11:05:45 -409.644450 229.293610 BFGS: 328 11:05:45 -409.916669 242.120183 BFGS: 329 11:05:45 -410.172029 255.552609 BFGS: 330 11:05:45 -410.415275 269.689858 BFGS: 331 11:05:45 -410.652545 284.579698 BFGS: 332 11:05:45 -410.891879 300.070752 BFGS: 333 11:05:45 -411.143725 315.334067 BFGS: 334 11:05:45 -411.421222 327.026609 BFGS: 335 11:05:45 -411.739329 322.122400 BFGS: 336 11:05:45 -412.109359 259.454312 BFGS: 337 11:05:45 -412.502429 94.235343 BFGS: 338 11:05:46 -412.955032 257.441935 BFGS: 339 11:05:46 -413.412611 192.321288 BFGS: 340 11:05:46 -413.817811 157.872383 BFGS: 341 11:05:46 -414.194191 122.150963 BFGS: 342 11:05:46 -414.546500 90.570876 BFGS: 343 11:05:46 -414.878836 61.793174 BFGS: 344 11:05:46 -415.193506 56.942144 BFGS: 345 11:05:46 -415.489143 54.442847 BFGS: 346 11:05:46 -415.739688 52.529544 BFGS: 347 11:05:46 -415.957470 51.050433 BFGS: 348 11:05:46 -416.139111 49.906241 BFGS: 349 11:05:46 -416.282481 60.754213 BFGS: 350 11:05:46 -416.413048 79.932179 BFGS: 351 11:05:46 -416.535117 92.445504 BFGS: 352 11:05:46 -416.649972 99.530450 BFGS: 353 11:05:46 -416.758279 102.440951 BFGS: 354 11:05:46 -416.860457 102.124079 BFGS: 355 11:05:46 -416.956763 99.276130 BFGS: 356 11:05:47 -417.047332 94.424143 BFGS: 357 11:05:47 -417.132195 87.988861 BFGS: 358 11:05:47 -417.211270 80.329429 BFGS: 359 11:05:47 -417.284468 71.871642 BFGS: 360 11:05:47 -417.351615 63.091465 BFGS: 361 11:05:47 -417.412529 64.364325 BFGS: 362 11:05:47 -417.467092 65.588405 BFGS: 363 11:05:47 -417.515391 66.719214 BFGS: 364 11:05:47 -417.558167 67.638038 BFGS: 365 11:05:47 -417.585308 67.557557 BFGS: 366 11:05:47 -417.615754 66.443101 BFGS: 367 11:05:47 -417.636986 64.894385 BFGS: 368 11:05:47 -417.651312 63.549561 BFGS: 369 11:05:47 -417.660101 62.895598 BFGS: 370 11:05:47 -417.668506 62.578028 BFGS: 371 11:05:47 -417.677188 62.609751 BFGS: 372 11:05:47 -417.686693 62.881693 BFGS: 373 11:05:47 -417.694888 63.079445 BFGS: 374 11:05:48 -417.700266 62.896862 BFGS: 375 11:05:48 -417.703839 62.360791 BFGS: 376 11:05:48 -417.707484 61.465705 BFGS: 377 11:05:48 -417.711832 60.313469 BFGS: 378 11:05:48 -417.719041 58.690744 BFGS: 379 11:05:48 -417.734223 56.051534 BFGS: 380 11:05:48 -417.769450 51.161574 BFGS: 381 11:05:48 -417.842502 42.609667 BFGS: 382 11:05:48 -417.960747 422.822429 BFGS: 383 11:05:48 -417.938103 402.848860 BFGS: 384 11:05:48 -418.113566 283.509000 BFGS: 385 11:05:48 -418.283346 82.001019 BFGS: 386 11:05:48 -418.367393 15.835056 BFGS: 387 11:05:48 -418.475483 24.446637 BFGS: 388 11:05:49 -418.506990 8.845702 BFGS: 389 11:05:49 -418.529573 10.992026 BFGS: 390 11:05:49 -418.533226 11.061572 BFGS: 391 11:05:49 -418.539537 11.314805 BFGS: 392 11:05:49 -418.543538 11.299954 BFGS: 393 11:05:49 -418.563153 11.939861 BFGS: 394 11:05:49 -418.602272 27.614328 BFGS: 395 11:05:49 -418.690717 65.845971 BFGS: 396 11:05:49 -418.868789 146.810875 BFGS: 397 11:05:49 -419.310417 303.528136 BFGS: 398 11:05:49 -419.721521 322.330110 BFGS: 399 11:05:49 -420.181013 393.431259 BFGS: 400 11:05:49 -420.641157 405.751168 BFGS: 401 11:05:49 -421.006484 467.778345 BFGS: 402 11:05:49 -421.306400 480.967048 BFGS: 403 11:05:49 -421.577053 528.222299 BFGS: 404 11:05:49 -421.826776 546.681146 BFGS: 405 11:05:50 -422.070925 593.010708 BFGS: 406 11:05:50 -422.318947 622.352552 BFGS: 407 11:05:50 -422.584684 682.523154 BFGS: 408 11:05:50 -422.875926 731.367649 BFGS: 409 11:05:50 -423.182204 769.150709 BFGS: 410 11:05:50 -423.912779 1194.424418 BFGS: 411 11:05:50 -423.865346 1155.641672 BFGS: 412 11:05:50 -423.146032 481.037170 BFGS: 413 11:05:50 -424.878758 585.898455 BFGS: 414 11:05:50 -425.130206 587.318126 BFGS: 415 11:05:50 -425.363055 514.109277 BFGS: 416 11:05:50 -425.610178 460.864652 BFGS: 417 11:05:50 -425.897332 291.299380 BFGS: 418 11:05:50 -426.154724 192.672419 BFGS: 419 11:05:50 -426.421575 72.520963 BFGS: 420 11:05:50 -426.553932 871.971079 BFGS: 421 11:05:50 -425.934555 2189.697585 BFGS: 422 11:05:51 -425.316412 1048.834291 BFGS: 423 11:05:51 -426.148886 1105.287358 BFGS: 424 11:05:51 -426.222232 1034.472631 BFGS: 425 11:05:51 -426.260058 922.135093 BFGS: 426 11:05:51 -426.288577 854.796691 BFGS: 427 11:05:51 -426.336052 733.958548 BFGS: 428 11:05:51 -426.377544 678.945871 BFGS: 429 11:05:51 -426.454262 622.741736 BFGS: 430 11:05:51 -426.651270 456.576256 BFGS: 431 11:05:51 -426.951502 243.907798 BFGS: 432 11:05:51 -426.790240 1865.456548 BFGS: 433 11:05:51 -427.024751 92.628803 BFGS: 434 11:05:51 -427.011335 635.304468 BFGS: 435 11:05:51 -427.027789 191.782275 BFGS: 436 11:05:51 -427.046930 66.610524 BFGS: 437 11:05:52 -427.066369 11.048460 BFGS: 438 11:05:52 -427.071448 98.648122 BFGS: 439 11:05:52 -427.075918 137.081731 BFGS: 440 11:05:52 -427.142102 76.688980 BFGS: 441 11:05:52 -427.220706 59.664855 BFGS: 442 11:05:52 -427.283967 32.217122 BFGS: 443 11:05:52 -427.295976 179.910643 BFGS: 444 11:05:52 -427.307166 70.585262 BFGS: 445 11:05:52 -427.312374 43.173358 BFGS: 446 11:05:52 -427.315514 65.203049 BFGS: 447 11:05:52 -427.321990 99.036257 BFGS: 448 11:05:52 -427.336160 117.822230 BFGS: 449 11:05:52 -426.167106 24265.238972 BFGS: 450 11:05:52 -423.530308 2294.269166 BFGS: 451 11:05:52 -424.306446 1520.747087 BFGS: 452 11:05:53 -424.751963 1140.227763 BFGS: 453 11:05:53 -425.070301 867.070406 BFGS: 454 11:05:53 -425.266231 703.377311 BFGS: 455 11:05:53 -425.398328 600.768158 BFGS: 456 11:05:53 -425.460233 555.430024 BFGS: 457 11:05:53 -425.502618 539.215499 BFGS: 458 11:05:53 -425.588737 526.863793 BFGS: 459 11:05:53 -425.761073 517.207063 BFGS: 460 11:05:53 -426.123262 483.136971 BFGS: 461 11:05:53 -426.422337 427.429398 BFGS: 462 11:05:53 -426.747959 319.893760 BFGS: 463 11:05:53 -426.945505 412.162891 BFGS: 464 11:05:53 -427.086139 168.265642 BFGS: 465 11:05:53 -427.161181 115.944097 BFGS: 466 11:05:53 -427.245905 315.587702 BFGS: 467 11:05:54 -427.308518 141.140706 BFGS: 468 11:05:54 -427.350772 120.961060 BFGS: 469 11:05:54 -427.344864 1192.710339 BFGS: 470 11:05:54 -427.350349 714.184110 BFGS: 471 11:05:54 -427.317940 38.467123 BFGS: 472 11:05:54 -427.364808 63.205867 BFGS: 473 11:05:54 -427.392480 903.806803 BFGS: 474 11:05:54 -427.398656 391.618640 BFGS: 475 11:05:54 -427.398809 17.292008 BFGS: 476 11:05:54 -427.404645 31.116951 BFGS: 477 11:05:54 -427.410267 404.986657 BFGS: 478 11:05:54 -427.406199 132.367419 BFGS: 479 11:05:54 -427.409326 351.331555 BFGS: 480 11:05:54 -427.390210 4975.835722 BFGS: 481 11:05:54 -427.410416 43.676438 BFGS: 482 11:05:54 -427.410799 47.942776 BFGS: 483 11:05:55 -427.411026 118.336054 BFGS: 484 11:05:55 -427.411305 135.813838 BFGS: 485 11:05:55 -427.412823 81.296979 BFGS: 486 11:05:55 -427.413245 65.241888 BFGS: 487 11:05:55 -427.413664 67.803853 BFGS: 488 11:05:55 -427.413866 56.879559 BFGS: 489 11:05:55 -427.413905 75.124470 BFGS: 490 11:05:55 -427.413935 43.735828 BFGS: 491 11:05:55 -427.414031 135.423896 BFGS: 492 11:05:55 -427.414219 74.534979 BFGS: 493 11:05:55 -427.414810 42.852419 BFGS: 494 11:05:55 -427.417220 19.300926 BFGS: 495 11:05:55 -427.419439 13.903773 BFGS: 496 11:05:55 -427.421268 9.919723 BFGS: 497 11:05:55 -427.421955 6.923266 BFGS: 498 11:05:55 -427.422046 5.728522 BFGS: 499 11:05:55 -427.422050 5.600438 BFGS: 500 11:05:55 -427.422052 5.522347 BFGS: 501 11:05:55 -427.422053 5.442448 BFGS: 502 11:05:56 -427.422054 5.343745 BFGS: 503 11:05:56 -427.422055 5.117755 BFGS: 504 11:05:56 -427.422058 4.666490 BFGS: 505 11:05:56 -427.422063 4.109342 BFGS: 506 11:05:56 -427.422069 4.343325 BFGS: 507 11:05:56 -427.422073 4.961854 BFGS: 508 11:05:56 -427.422075 4.982215 BFGS: 509 11:05:56 -427.422075 4.889175 BFGS: 510 11:05:56 -427.422075 4.816590 BFGS: 511 11:05:56 -427.422075 4.819854 BFGS: 512 11:05:56 -427.422075 4.845473 BFGS: 513 11:05:56 -427.422075 4.862301 BFGS: 514 11:05:56 -427.422076 4.887972 BFGS: 515 11:05:56 -427.422076 4.926749 BFGS: 516 11:05:56 -427.422078 4.990676 BFGS: 517 11:05:56 -427.422082 5.096662 BFGS: 518 11:05:57 -427.422094 5.276883 BFGS: 519 11:05:57 -427.422123 5.588569 BFGS: 520 11:05:57 -427.422201 6.138145 BFGS: 521 11:05:57 -427.422404 7.117938 BFGS: 522 11:05:57 -427.422935 8.858172 BFGS: 523 11:05:57 -427.424329 11.785291 BFGS: 524 11:05:57 -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 ===============================================