element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 15:57:23 516.707049 934.3051 BFGS: 1 15:57:23 298.963799 481.2612 BFGS: 2 15:57:23 285.655504 459.1867 BFGS: 3 15:57:23 256.469990 405.4287 BFGS: 4 15:57:23 233.229201 363.6230 BFGS: 5 15:57:23 212.279072 326.4287 BFGS: 6 15:57:23 193.416119 293.3881 BFGS: 7 15:57:23 176.410438 264.0009 BFGS: 8 15:57:23 162.140657 239.6637 BFGS: 9 15:57:23 150.107219 219.3916 BFGS: 10 15:57:23 139.738403 202.1236 BFGS: 11 15:57:23 130.655287 187.1592 BFGS: 12 15:57:23 122.594389 174.0135 BFGS: 13 15:57:23 115.365398 162.3377 BFGS: 14 15:57:23 108.826545 151.8730 BFGS: 15 15:57:23 102.869482 142.4221 BFGS: 16 15:57:23 97.409592 133.8317 BFGS: 17 15:57:23 92.379560 125.9802 BFGS: 18 15:57:23 87.724971 118.7698 BFGS: 19 15:57:23 83.401222 112.1203 BFGS: 20 15:57:23 79.370815 105.9595 BFGS: 21 15:57:23 75.611579 100.2558 BFGS: 22 15:57:23 72.096411 94.9609 BFGS: 23 15:57:23 68.801103 90.0315 BFGS: 24 15:57:23 65.704898 85.4306 BFGS: 25 15:57:23 62.789861 81.1262 BFGS: 26 15:57:23 60.040390 77.0911 BFGS: 27 15:57:23 57.442826 73.3011 BFGS: 28 15:57:23 54.985138 69.7353 BFGS: 29 15:57:23 52.656681 66.3751 BFGS: 30 15:57:23 50.447982 63.2042 BFGS: 31 15:57:23 48.350579 60.2079 BFGS: 32 15:57:23 46.356875 57.3733 BFGS: 33 15:57:23 44.460032 54.6885 BFGS: 34 15:57:23 42.653865 52.1431 BFGS: 35 15:57:23 40.932762 49.7276 BFGS: 36 15:57:23 39.291621 47.4332 BFGS: 37 15:57:23 37.725780 45.2521 BFGS: 38 15:57:23 36.230976 43.1772 BFGS: 39 15:57:23 34.803294 41.2019 BFGS: 40 15:57:23 33.439134 39.3202 BFGS: 41 15:57:23 32.135168 37.5266 BFGS: 42 15:57:23 30.887755 35.8165 BFGS: 43 15:57:23 29.694579 34.1884 BFGS: 44 15:57:23 28.552862 32.6376 BFGS: 45 15:57:23 27.460030 31.1595 BFGS: 46 15:57:23 26.413691 29.7498 BFGS: 47 15:57:23 25.411620 28.4048 BFGS: 48 15:57:23 24.451745 27.1209 BFGS: 49 15:57:23 23.532127 25.8949 BFGS: 50 15:57:23 22.650954 24.7236 BFGS: 51 15:57:23 21.806527 23.6043 BFGS: 52 15:57:23 20.997033 22.5391 BFGS: 53 15:57:23 20.221035 21.5295 BFGS: 54 15:57:23 19.478883 20.5698 BFGS: 55 15:57:23 18.768878 19.6570 BFGS: 56 15:57:23 18.089433 18.7887 BFGS: 57 15:57:23 17.439062 17.9622 BFGS: 58 15:57:23 16.816372 17.1753 BFGS: 59 15:57:23 16.220054 16.4258 BFGS: 60 15:57:23 15.648879 15.7118 BFGS: 61 15:57:23 15.101691 15.0313 BFGS: 62 15:57:23 14.577402 14.3826 BFGS: 63 15:57:23 14.074984 13.7641 BFGS: 64 15:57:23 13.593471 13.1741 BFGS: 65 15:57:23 13.131441 12.6113 BFGS: 66 15:57:23 12.688424 12.0766 BFGS: 67 15:57:23 12.264061 11.5693 BFGS: 68 15:57:23 11.857381 11.0877 BFGS: 69 15:57:23 11.467475 10.6305 BFGS: 70 15:57:23 11.093487 10.1962 BFGS: 71 15:57:23 10.734613 9.7835 BFGS: 72 15:57:23 10.390097 9.3913 BFGS: 73 15:57:23 10.059226 9.0183 BFGS: 74 15:57:23 9.741332 8.6635 BFGS: 75 15:57:23 9.435782 8.3260 BFGS: 76 15:57:23 9.141982 8.0047 BFGS: 77 15:57:23 8.859371 7.6988 BFGS: 78 15:57:23 8.587419 7.4074 BFGS: 79 15:57:23 8.325627 7.1299 BFGS: 80 15:57:23 8.073523 6.8653 BFGS: 81 15:57:23 7.830660 6.6132 BFGS: 82 15:57:23 7.596618 6.3727 BFGS: 83 15:57:23 7.370998 6.1433 BFGS: 84 15:57:23 7.153423 5.9245 BFGS: 85 15:57:23 6.943537 5.7156 BFGS: 86 15:57:23 6.741000 5.5161 BFGS: 87 15:57:23 6.545494 5.3257 BFGS: 88 15:57:23 6.356714 5.1438 BFGS: 89 15:57:23 6.174373 4.9699 BFGS: 90 15:57:23 5.998199 4.8038 BFGS: 91 15:57:23 5.827932 4.6449 BFGS: 92 15:57:23 5.663326 4.4930 BFGS: 93 15:57:23 5.504149 4.3477 BFGS: 94 15:57:23 5.350179 4.2086 BFGS: 95 15:57:23 5.201204 4.0755 BFGS: 96 15:57:23 5.057025 3.9481 BFGS: 97 15:57:23 4.917451 3.8260 BFGS: 98 15:57:23 4.782302 3.7091 BFGS: 99 15:57:23 4.651403 3.5971 BFGS: 100 15:57:23 4.524593 3.4898 BFGS: 101 15:57:23 4.401713 3.3868 BFGS: 102 15:57:23 4.282615 3.2881 BFGS: 103 15:57:23 4.167158 3.1935 BFGS: 104 15:57:23 4.055205 3.1026 BFGS: 105 15:57:23 3.946628 3.0154 BFGS: 106 15:57:23 3.841303 2.9317 BFGS: 107 15:57:23 3.739114 2.8513 BFGS: 108 15:57:23 3.639947 2.7741 BFGS: 109 15:57:23 3.543697 2.6999 BFGS: 110 15:57:23 3.450259 2.6286 BFGS: 111 15:57:23 3.359538 2.5601 BFGS: 112 15:57:23 3.271438 2.4942 BFGS: 113 15:57:23 3.185872 2.4307 BFGS: 114 15:57:23 3.102753 2.3697 BFGS: 115 15:57:23 3.022001 2.3110 BFGS: 116 15:57:23 2.943536 2.2545 BFGS: 117 15:57:23 2.867283 2.2000 BFGS: 118 15:57:23 2.793172 2.1475 BFGS: 119 15:57:23 2.721134 2.0970 BFGS: 120 15:57:23 2.651102 2.0483 BFGS: 121 15:57:23 2.583015 2.0013 BFGS: 122 15:57:23 2.516810 1.9560 BFGS: 123 15:57:23 2.452431 1.9122 BFGS: 124 15:57:23 2.389823 1.8700 BFGS: 125 15:57:23 2.328931 1.8293 BFGS: 126 15:57:23 2.269704 1.7899 BFGS: 127 15:57:23 2.212094 1.7519 BFGS: 128 15:57:23 2.156054 1.7152 BFGS: 129 15:57:23 2.101538 1.6797 BFGS: 130 15:57:23 2.048502 1.6454 BFGS: 131 15:57:23 1.996906 1.6121 BFGS: 132 15:57:24 1.946708 1.5800 BFGS: 133 15:57:24 1.897870 1.5489 BFGS: 134 15:57:24 1.850356 1.5188 BFGS: 135 15:57:24 1.804127 1.4888 BFGS: 136 15:57:24 1.759007 1.4551 BFGS: 137 15:57:24 1.714912 1.4224 BFGS: 138 15:57:24 1.671815 1.3907 BFGS: 139 15:57:24 1.629685 1.3598 BFGS: 140 15:57:24 1.588497 1.3297 BFGS: 141 15:57:24 1.548223 1.3005 BFGS: 142 15:57:24 1.508839 1.2721 BFGS: 143 15:57:24 1.470320 1.2445 BFGS: 144 15:57:24 1.432644 1.2176 BFGS: 145 15:57:24 1.395788 1.1913 BFGS: 146 15:57:24 1.359730 1.1658 BFGS: 147 15:57:24 1.324451 1.1409 BFGS: 148 15:57:24 1.289930 1.1166 BFGS: 149 15:57:24 1.256148 1.0930 BFGS: 150 15:57:24 1.223087 1.0699 BFGS: 151 15:57:24 1.190730 1.0473 BFGS: 152 15:57:24 1.159059 1.0253 BFGS: 153 15:57:24 1.128058 1.0038 BFGS: 154 15:57:24 1.097712 0.9829 BFGS: 155 15:57:24 1.068005 0.9623 BFGS: 156 15:57:24 1.038922 0.9423 BFGS: 157 15:57:24 1.010450 0.9227 BFGS: 158 15:57:24 0.982575 0.9035 BFGS: 159 15:57:24 0.955284 0.8847 BFGS: 160 15:57:24 0.928565 0.8664 BFGS: 161 15:57:24 0.902404 0.8484 BFGS: 162 15:57:24 0.876791 0.8308 BFGS: 163 15:57:24 0.851714 0.8135 BFGS: 164 15:57:24 0.827162 0.7966 BFGS: 165 15:57:24 0.803125 0.7800 BFGS: 166 15:57:24 0.779592 0.7638 BFGS: 167 15:57:24 0.756553 0.7479 BFGS: 168 15:57:24 0.733999 0.7322 BFGS: 169 15:57:24 0.711921 0.7169 BFGS: 170 15:57:24 0.690310 0.7018 BFGS: 171 15:57:24 0.669156 0.6870 BFGS: 172 15:57:24 0.648453 0.6725 BFGS: 173 15:57:24 0.628191 0.6583 BFGS: 174 15:57:24 0.608362 0.6442 BFGS: 175 15:57:24 0.588960 0.6305 BFGS: 176 15:57:24 0.569977 0.6169 BFGS: 177 15:57:24 0.551405 0.6036 BFGS: 178 15:57:24 0.533238 0.5905 BFGS: 179 15:57:24 0.515469 0.5776 BFGS: 180 15:57:24 0.498092 0.5650 BFGS: 181 15:57:24 0.481099 0.5525 BFGS: 182 15:57:24 0.464486 0.5402 BFGS: 183 15:57:24 0.448246 0.5281 BFGS: 184 15:57:24 0.432373 0.5162 BFGS: 185 15:57:24 0.416862 0.5045 BFGS: 186 15:57:24 0.401707 0.4929 BFGS: 187 15:57:24 0.386903 0.4815 BFGS: 188 15:57:24 0.372444 0.4703 BFGS: 189 15:57:24 0.358326 0.4592 BFGS: 190 15:57:24 0.344545 0.4483 BFGS: 191 15:57:24 0.331094 0.4376 BFGS: 192 15:57:24 0.317969 0.4269 BFGS: 193 15:57:24 0.305167 0.4165 BFGS: 194 15:57:24 0.292682 0.4061 BFGS: 195 15:57:24 0.280510 0.3960 BFGS: 196 15:57:24 0.268647 0.3859 BFGS: 197 15:57:24 0.257090 0.3760 BFGS: 198 15:57:24 0.245833 0.3662 BFGS: 199 15:57:24 0.234874 0.3565 BFGS: 200 15:57:24 0.224207 0.3469 BFGS: 201 15:57:24 0.213831 0.3375 BFGS: 202 15:57:24 0.203741 0.3281 BFGS: 203 15:57:24 0.193933 0.3189 BFGS: 204 15:57:24 0.184404 0.3098 BFGS: 205 15:57:24 0.175152 0.3008 BFGS: 206 15:57:24 0.166171 0.2919 BFGS: 207 15:57:24 0.157461 0.2831 BFGS: 208 15:57:24 0.149016 0.2744 BFGS: 209 15:57:24 0.140834 0.2658 BFGS: 210 15:57:24 0.132913 0.2573 BFGS: 211 15:57:24 0.125248 0.2489 BFGS: 212 15:57:24 0.117838 0.2406 BFGS: 213 15:57:24 0.110680 0.2323 BFGS: 214 15:57:24 0.103770 0.2242 BFGS: 215 15:57:24 0.097106 0.2161 BFGS: 216 15:57:24 0.090686 0.2082 BFGS: 217 15:57:24 0.084507 0.2003 BFGS: 218 15:57:24 0.078566 0.1925 BFGS: 219 15:57:24 0.072860 0.1847 BFGS: 220 15:57:24 0.067388 0.1771 BFGS: 221 15:57:24 0.062147 0.1695 BFGS: 222 15:57:24 0.057135 0.1620 BFGS: 223 15:57:24 0.052349 0.1546 BFGS: 224 15:57:24 0.047787 0.1472 BFGS: 225 15:57:24 0.043447 0.1399 BFGS: 226 15:57:24 0.039327 0.1327 BFGS: 227 15:57:24 0.035424 0.1256 BFGS: 228 15:57:24 0.031736 0.1185 BFGS: 229 15:57:24 0.028262 0.1115 BFGS: 230 15:57:24 0.024999 0.1045 BFGS: 231 15:57:24 0.021946 0.0977 BFGS: 232 15:57:24 0.019100 0.0908 BFGS: 233 15:57:24 0.016459 0.0841 BFGS: 234 15:57:24 0.014022 0.0774 BFGS: 235 15:57:24 0.011787 0.0707 BFGS: 236 15:57:24 0.009751 0.0641 BFGS: 237 15:57:24 0.007913 0.0576 BFGS: 238 15:57:24 0.006272 0.0512 BFGS: 239 15:57:24 0.004826 0.0447 BFGS: 240 15:57:24 0.003572 0.0384 BFGS: 241 15:57:24 0.002509 0.0321 BFGS: 242 15:57:24 0.001636 0.0258 BFGS: 243 15:57:24 0.000950 0.0196 BFGS: 244 15:57:24 0.000451 0.0135 BFGS: 245 15:57:24 0.000136 0.0074 BFGS: 246 15:57:24 0.000005 0.0013 BFGS: 247 15:57:24 0.000000 0.0000 BFGS: 248 15:57:24 0.000000 0.0000 Minimization converged after 248 steps. Maximum force component: 2.972114661940671e-09 eV/Angstrom Maximum stress component: 1.7974408199393097e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 6.06145376e-01] [4.72597431e-17 2.18432350e-16 3.93854624e-01] [6.66666667e-01 3.33333333e-01 9.39478709e-01] [6.66666667e-01 3.33333333e-01 7.27187957e-01] [3.33333333e-01 6.66666667e-01 2.72812043e-01] [3.33333333e-01 6.66666667e-01 6.05212907e-02]] cellpar = Cell([[11.027226945680527, 2.9755039613407634e-17, 1.5472248577481538e-16], [-5.513613472840263, 9.549858668255622, -1.2706078867396633e-16], [4.456431893111939e-17, 1.6701845402771933e-15, 25.907864224357613]]) forces = [[ 5.11235757e-27 1.91601280e-25 2.97211466e-09] [-5.11235757e-27 -1.91601280e-25 -2.97211466e-09] [ 5.11235757e-27 1.91601280e-25 2.97211466e-09] [-5.11235757e-27 -1.91601280e-25 -2.97211466e-09] [ 5.11235757e-27 1.91601280e-25 2.97211466e-09] [-5.11235757e-27 -1.91601280e-25 -2.97211466e-09]] stress = [-1.25619823e-42 -1.29093025e-42 -1.79744082e-11 -7.90193490e-28 1.08711488e-29 4.77918992e-46] energy per atom = 1.4802973661668753e-16 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 15:57:25 521.787955 934.2091 BFGS: 1 15:57:25 304.035245 481.0827 BFGS: 2 15:57:25 290.848405 459.4204 BFGS: 3 15:57:25 261.928053 406.5017 BFGS: 4 15:57:25 238.767050 365.2000 BFGS: 5 15:57:25 217.814063 328.3852 BFGS: 6 15:57:25 198.883147 295.6211 BFGS: 7 15:57:25 183.498932 269.3787 BFGS: 8 15:57:25 170.648060 247.7479 BFGS: 9 15:57:25 159.629852 229.4287 BFGS: 10 15:57:25 149.999083 213.5987 BFGS: 11 15:57:25 141.455694 199.7059 BFGS: 12 15:57:25 133.788069 187.3623 BFGS: 13 15:57:25 126.841469 176.2855 BFGS: 14 15:57:25 120.499355 166.2634 BFGS: 15 15:57:25 114.671771 157.1330 BFGS: 16 15:57:25 109.287822 148.7662 BFGS: 17 15:57:25 104.290629 141.0604 BFGS: 18 15:57:25 99.633849 133.9327 BFGS: 19 15:57:25 95.279205 127.3146 BFGS: 20 15:57:25 91.194708 121.1490 BFGS: 21 15:57:25 87.353337 115.3881 BFGS: 22 15:57:25 83.732050 109.9909 BFGS: 23 15:57:25 80.311029 104.9225 BFGS: 24 15:57:25 77.073103 100.1528 BFGS: 25 15:57:25 74.003282 95.6556 BFGS: 26 15:57:25 71.088405 91.4077 BFGS: 27 15:57:25 68.316783 87.3869 BFGS: 28 15:57:25 65.679527 83.5775 BFGS: 29 15:57:25 63.170920 79.9748 BFGS: 30 15:57:25 60.781824 76.5626 BFGS: 31 15:57:25 58.504058 73.3265 BFGS: 32 15:57:25 56.330270 70.2536 BFGS: 33 15:57:25 54.253822 67.3322 BFGS: 34 15:57:25 52.268703 64.5521 BFGS: 35 15:57:25 50.369447 61.9039 BFGS: 36 15:57:25 48.551070 59.3790 BFGS: 37 15:57:25 46.809014 56.9698 BFGS: 38 15:57:25 45.139096 54.6691 BFGS: 39 15:57:25 43.537473 52.4705 BFGS: 40 15:57:25 42.000600 50.3680 BFGS: 41 15:57:25 40.525202 48.3562 BFGS: 42 15:57:25 39.108247 46.4300 BFGS: 43 15:57:25 37.746920 44.5849 BFGS: 44 15:57:25 36.438606 42.8164 BFGS: 45 15:57:25 35.180869 41.1206 BFGS: 46 15:57:25 33.971435 39.4938 BFGS: 47 15:57:25 32.808179 37.9324 BFGS: 48 15:57:25 31.689112 36.4334 BFGS: 49 15:57:25 30.612370 34.9936 BFGS: 50 15:57:25 29.576034 33.6102 BFGS: 51 15:57:25 28.578222 32.2824 BFGS: 52 15:57:25 27.617555 31.0086 BFGS: 53 15:57:25 26.692495 29.7861 BFGS: 54 15:57:25 25.801595 28.6124 BFGS: 55 15:57:25 24.943492 27.4851 BFGS: 56 15:57:25 24.116899 26.4021 BFGS: 57 15:57:25 23.320602 25.3613 BFGS: 58 15:57:25 22.553451 24.3608 BFGS: 59 15:57:25 21.814360 23.3987 BFGS: 60 15:57:25 21.102295 22.4734 BFGS: 61 15:57:25 20.416219 21.5858 BFGS: 62 15:57:25 19.754548 20.7410 BFGS: 63 15:57:25 19.118070 19.9324 BFGS: 64 15:57:25 18.505708 19.1583 BFGS: 65 15:57:25 17.916441 18.4170 BFGS: 66 15:57:25 17.349309 17.7070 BFGS: 67 15:57:25 16.803398 17.0267 BFGS: 68 15:57:25 16.277846 16.3746 BFGS: 69 15:57:25 15.771834 15.7496 BFGS: 70 15:57:25 15.284586 15.1503 BFGS: 71 15:57:25 14.815364 14.5756 BFGS: 72 15:57:25 14.363470 14.0243 BFGS: 73 15:57:25 13.928236 13.4955 BFGS: 74 15:57:25 13.509029 12.9879 BFGS: 75 15:57:25 13.104961 12.5009 BFGS: 76 15:57:25 12.715257 12.0348 BFGS: 77 15:57:25 12.339952 11.5897 BFGS: 78 15:57:25 11.978391 11.1646 BFGS: 79 15:57:25 11.629952 10.7584 BFGS: 80 15:57:25 11.294047 10.3702 BFGS: 81 15:57:25 10.970118 9.9991 BFGS: 82 15:57:25 10.657638 9.6442 BFGS: 83 15:57:25 10.356106 9.3047 BFGS: 84 15:57:25 10.065048 8.9800 BFGS: 85 15:57:25 9.784015 8.6691 BFGS: 86 15:57:25 9.512577 8.3716 BFGS: 87 15:57:25 9.250330 8.0867 BFGS: 88 15:57:25 8.996889 7.8139 BFGS: 89 15:57:25 8.751887 7.5525 BFGS: 90 15:57:26 8.514977 7.3021 BFGS: 91 15:57:26 8.285826 7.0620 BFGS: 92 15:57:26 8.064121 6.8319 BFGS: 93 15:57:26 7.849562 6.6113 BFGS: 94 15:57:26 7.641863 6.3996 BFGS: 95 15:57:26 7.440753 6.1966 BFGS: 96 15:57:26 7.245974 6.0018 BFGS: 97 15:57:26 7.057277 5.8148 BFGS: 98 15:57:26 6.874429 5.6353 BFGS: 99 15:57:26 6.697206 5.4630 BFGS: 100 15:57:26 6.525392 5.2974 BFGS: 101 15:57:26 6.358785 5.1384 BFGS: 102 15:57:26 6.197190 4.9856 BFGS: 103 15:57:26 6.040420 4.8388 BFGS: 104 15:57:26 5.888298 4.6976 BFGS: 105 15:57:26 5.740654 4.5619 BFGS: 106 15:57:26 5.597326 4.4314 BFGS: 107 15:57:26 5.458160 4.3059 BFGS: 108 15:57:26 5.323006 4.1851 BFGS: 109 15:57:26 5.191722 4.0689 BFGS: 110 15:57:26 5.064174 3.9571 BFGS: 111 15:57:26 4.940232 3.8494 BFGS: 112 15:57:26 4.819770 3.7457 BFGS: 113 15:57:26 4.702670 3.6459 BFGS: 114 15:57:26 4.588818 3.5497 BFGS: 115 15:57:26 4.478105 3.4570 BFGS: 116 15:57:26 4.370425 3.3677 BFGS: 117 15:57:26 4.265679 3.2816 BFGS: 118 15:57:26 4.163770 3.1986 BFGS: 119 15:57:26 4.064606 3.1186 BFGS: 120 15:57:26 3.968098 3.0414 BFGS: 121 15:57:26 3.874162 2.9669 BFGS: 122 15:57:26 3.782715 2.8950 BFGS: 123 15:57:26 3.693679 2.8256 BFGS: 124 15:57:26 3.606980 2.7587 BFGS: 125 15:57:26 3.522544 2.6940 BFGS: 126 15:57:26 3.440303 2.6316 BFGS: 127 15:57:26 3.360189 2.5713 BFGS: 128 15:57:26 3.282139 2.5130 BFGS: 129 15:57:26 3.206091 2.4566 BFGS: 130 15:57:26 3.131986 2.4022 BFGS: 131 15:57:26 3.059766 2.3495 BFGS: 132 15:57:26 2.989376 2.2986 BFGS: 133 15:57:26 2.920765 2.2494 BFGS: 134 15:57:26 2.853881 2.2017 BFGS: 135 15:57:26 2.788675 2.1556 BFGS: 136 15:57:26 2.725099 2.1110 BFGS: 137 15:57:26 2.663110 2.0677 BFGS: 138 15:57:26 2.602662 2.0259 BFGS: 139 15:57:26 2.543714 1.9853 BFGS: 140 15:57:26 2.486226 1.9461 BFGS: 141 15:57:26 2.430157 1.9080 BFGS: 142 15:57:26 2.375470 1.8711 BFGS: 143 15:57:26 2.322130 1.8353 BFGS: 144 15:57:26 2.270100 1.8006 BFGS: 145 15:57:26 2.219347 1.7669 BFGS: 146 15:57:26 2.169838 1.7342 BFGS: 147 15:57:26 2.121542 1.7025 BFGS: 148 15:57:26 2.074428 1.6717 BFGS: 149 15:57:26 2.028467 1.6418 BFGS: 150 15:57:26 1.983630 1.6127 BFGS: 151 15:57:26 1.939891 1.5845 BFGS: 152 15:57:26 1.897221 1.5568 BFGS: 153 15:57:26 1.855483 1.5251 BFGS: 154 15:57:26 1.814595 1.4944 BFGS: 155 15:57:26 1.774535 1.4644 BFGS: 156 15:57:26 1.735281 1.4352 BFGS: 157 15:57:26 1.696812 1.4067 BFGS: 158 15:57:26 1.659109 1.3790 BFGS: 159 15:57:26 1.622153 1.3519 BFGS: 160 15:57:26 1.585925 1.3255 BFGS: 161 15:57:26 1.550407 1.2997 BFGS: 162 15:57:26 1.515582 1.2746 BFGS: 163 15:57:26 1.481433 1.2500 BFGS: 164 15:57:26 1.447945 1.2260 BFGS: 165 15:57:26 1.415102 1.2026 BFGS: 166 15:57:26 1.382888 1.1797 BFGS: 167 15:57:26 1.351290 1.1574 BFGS: 168 15:57:26 1.320293 1.1355 BFGS: 169 15:57:26 1.289884 1.1141 BFGS: 170 15:57:26 1.260051 1.0932 BFGS: 171 15:57:26 1.230780 1.0728 BFGS: 172 15:57:26 1.202059 1.0527 BFGS: 173 15:57:26 1.173876 1.0331 BFGS: 174 15:57:26 1.146221 1.0140 BFGS: 175 15:57:26 1.119082 0.9952 BFGS: 176 15:57:26 1.092448 0.9768 BFGS: 177 15:57:26 1.066310 0.9587 BFGS: 178 15:57:26 1.040657 0.9410 BFGS: 179 15:57:26 1.015479 0.9237 BFGS: 180 15:57:26 0.990768 0.9067 BFGS: 181 15:57:26 0.966514 0.8900 BFGS: 182 15:57:26 0.942708 0.8737 BFGS: 183 15:57:26 0.919343 0.8576 BFGS: 184 15:57:26 0.896409 0.8419 BFGS: 185 15:57:26 0.873899 0.8264 BFGS: 186 15:57:26 0.851804 0.8112 BFGS: 187 15:57:26 0.830119 0.7963 BFGS: 188 15:57:26 0.808834 0.7816 BFGS: 189 15:57:26 0.787944 0.7672 BFGS: 190 15:57:26 0.767441 0.7531 BFGS: 191 15:57:26 0.747319 0.7391 BFGS: 192 15:57:26 0.727571 0.7255 BFGS: 193 15:57:26 0.708191 0.7120 BFGS: 194 15:57:26 0.689174 0.6988 BFGS: 195 15:57:26 0.670512 0.6857 BFGS: 196 15:57:26 0.652200 0.6729 BFGS: 197 15:57:26 0.634233 0.6603 BFGS: 198 15:57:26 0.616605 0.6479 BFGS: 199 15:57:26 0.599312 0.6356 BFGS: 200 15:57:26 0.582347 0.6236 BFGS: 201 15:57:26 0.565706 0.6117 BFGS: 202 15:57:26 0.549384 0.6000 BFGS: 203 15:57:26 0.533376 0.5885 BFGS: 204 15:57:26 0.517678 0.5771 BFGS: 205 15:57:26 0.502285 0.5659 BFGS: 206 15:57:26 0.487194 0.5549 BFGS: 207 15:57:26 0.472398 0.5440 BFGS: 208 15:57:26 0.457896 0.5333 BFGS: 209 15:57:26 0.443681 0.5227 BFGS: 210 15:57:26 0.429752 0.5122 BFGS: 211 15:57:26 0.416102 0.5019 BFGS: 212 15:57:26 0.402730 0.4918 BFGS: 213 15:57:26 0.389631 0.4817 BFGS: 214 15:57:26 0.376802 0.4718 BFGS: 215 15:57:26 0.364240 0.4620 BFGS: 216 15:57:26 0.351940 0.4523 BFGS: 217 15:57:26 0.339899 0.4428 BFGS: 218 15:57:26 0.328115 0.4334 BFGS: 219 15:57:26 0.316585 0.4240 BFGS: 220 15:57:26 0.305304 0.4148 BFGS: 221 15:57:26 0.294270 0.4057 BFGS: 222 15:57:26 0.283481 0.3967 BFGS: 223 15:57:26 0.272933 0.3879 BFGS: 224 15:57:26 0.262623 0.3791 BFGS: 225 15:57:26 0.252550 0.3704 BFGS: 226 15:57:26 0.242709 0.3618 BFGS: 227 15:57:26 0.233098 0.3533 BFGS: 228 15:57:26 0.223716 0.3449 BFGS: 229 15:57:26 0.214559 0.3366 BFGS: 230 15:57:26 0.205624 0.3284 BFGS: 231 15:57:26 0.196910 0.3203 BFGS: 232 15:57:26 0.188414 0.3122 BFGS: 233 15:57:26 0.180134 0.3042 BFGS: 234 15:57:26 0.172067 0.2964 BFGS: 235 15:57:26 0.164212 0.2886 BFGS: 236 15:57:26 0.156565 0.2809 BFGS: 237 15:57:26 0.149126 0.2732 BFGS: 238 15:57:26 0.141891 0.2656 BFGS: 239 15:57:26 0.134859 0.2582 BFGS: 240 15:57:26 0.128028 0.2507 BFGS: 241 15:57:26 0.121395 0.2434 BFGS: 242 15:57:26 0.114959 0.2361 BFGS: 243 15:57:26 0.108718 0.2289 BFGS: 244 15:57:26 0.102671 0.2218 BFGS: 245 15:57:26 0.096814 0.2147 BFGS: 246 15:57:26 0.091147 0.2077 BFGS: 247 15:57:26 0.085667 0.2007 BFGS: 248 15:57:26 0.080373 0.1939 BFGS: 249 15:57:26 0.075263 0.1871 BFGS: 250 15:57:26 0.070336 0.1803 BFGS: 251 15:57:26 0.065589 0.1736 BFGS: 252 15:57:26 0.061022 0.1670 BFGS: 253 15:57:26 0.056632 0.1604 BFGS: 254 15:57:26 0.052418 0.1539 BFGS: 255 15:57:26 0.048379 0.1474 BFGS: 256 15:57:26 0.044513 0.1410 BFGS: 257 15:57:26 0.040817 0.1346 BFGS: 258 15:57:26 0.037292 0.1283 BFGS: 259 15:57:26 0.033936 0.1221 BFGS: 260 15:57:26 0.030746 0.1159 BFGS: 261 15:57:26 0.027722 0.1098 BFGS: 262 15:57:27 0.024862 0.1037 BFGS: 263 15:57:27 0.022165 0.0976 BFGS: 264 15:57:27 0.019630 0.0916 BFGS: 265 15:57:27 0.017255 0.0857 BFGS: 266 15:57:27 0.015038 0.0798 BFGS: 267 15:57:27 0.012980 0.0739 BFGS: 268 15:57:27 0.011078 0.0681 BFGS: 269 15:57:27 0.009330 0.0623 BFGS: 270 15:57:27 0.007737 0.0566 BFGS: 271 15:57:27 0.006297 0.0510 BFGS: 272 15:57:27 0.005007 0.0453 BFGS: 273 15:57:27 0.003869 0.0397 BFGS: 274 15:57:27 0.002879 0.0342 BFGS: 275 15:57:27 0.002037 0.0287 BFGS: 276 15:57:27 0.001342 0.0232 BFGS: 277 15:57:27 0.000793 0.0178 BFGS: 278 15:57:27 0.000388 0.0124 BFGS: 279 15:57:27 0.000127 0.0071 BFGS: 280 15:57:27 0.000008 0.0018 BFGS: 281 15:57:27 0.000000 0.0000 BFGS: 282 15:57:27 0.000000 0.0000 BFGS: 283 15:57:27 0.000000 0.0000 Minimization converged after 283 steps. Maximum force component: 3.2337768826356154e-14 eV/Angstrom Maximum stress component: 1.8527644580030942e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 6.07644623e-01] [0.00000000e+00 7.44511949e-17 3.92355377e-01] [6.66666667e-01 3.33333333e-01 9.40977957e-01] [6.66666667e-01 3.33333333e-01 7.25688710e-01] [3.33333333e-01 6.66666667e-01 2.74311290e-01] [3.33333333e-01 6.66666667e-01 5.90220433e-02]] cellpar = Cell([[11.409099948732566, -1.614412912035453e-16, 2.8910769540735116e-16], [-5.704549974366283, 9.88057038991814, 9.915727611694125e-18], [5.579671906959714e-17, 2.0159900557746893e-15, 25.54702608058547]]) forces = [[ 7.06282366e-32 2.55186730e-30 3.23377688e-14] [-7.06282366e-32 -2.55186730e-30 -3.23377688e-14] [ 7.06282366e-32 2.55186730e-30 3.23377688e-14] [-7.06282366e-32 -2.55186730e-30 -3.23377688e-14] [ 7.06282366e-32 2.55186730e-30 3.23377688e-14] [-7.06282366e-32 -2.55186730e-30 -3.23377688e-14]] stress = [-3.59795890e-48 -4.19128448e-48 -1.85276446e-16 -1.04848839e-32 5.94581025e-35 3.36476284e-51] energy per atom = 7.401486830834377e-17 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0