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 15:04:31 516.707049 934.305130 BFGS: 1 15:04:31 298.963799 481.261248 BFGS: 2 15:04:31 285.655504 459.186726 BFGS: 3 15:04:31 256.469990 405.428723 BFGS: 4 15:04:31 233.229201 363.623012 BFGS: 5 15:04:31 212.279072 326.428698 BFGS: 6 15:04:31 193.416119 293.388114 BFGS: 7 15:04:31 176.410438 264.000890 BFGS: 8 15:04:31 162.140657 239.663668 BFGS: 9 15:04:31 150.107219 219.391627 BFGS: 10 15:04:31 139.738403 202.123556 BFGS: 11 15:04:31 130.655287 187.159158 BFGS: 12 15:04:31 122.594389 174.013504 BFGS: 13 15:04:31 115.365398 162.337733 BFGS: 14 15:04:31 108.826545 151.872966 BFGS: 15 15:04:31 102.869482 142.422084 BFGS: 16 15:04:31 97.409592 133.831706 BFGS: 17 15:04:31 92.379560 125.980246 BFGS: 18 15:04:31 87.724971 118.769766 BFGS: 19 15:04:31 83.401222 112.120265 BFGS: 20 15:04:31 79.370815 105.959546 BFGS: 21 15:04:31 75.611579 100.255788 BFGS: 22 15:04:31 72.096411 94.960934 BFGS: 23 15:04:31 68.801103 90.031525 BFGS: 24 15:04:31 65.704898 85.430554 BFGS: 25 15:04:31 62.789861 81.126237 BFGS: 26 15:04:31 60.040390 77.091065 BFGS: 27 15:04:31 57.442826 73.301072 BFGS: 28 15:04:31 54.985138 69.735253 BFGS: 29 15:04:31 52.656681 66.375089 BFGS: 30 15:04:31 50.447982 63.204178 BFGS: 31 15:04:31 48.350579 60.207923 BFGS: 32 15:04:31 46.356875 57.373274 BFGS: 33 15:04:31 44.460032 54.688524 BFGS: 34 15:04:31 42.653865 52.143127 BFGS: 35 15:04:31 40.932762 49.727553 BFGS: 36 15:04:31 39.291621 47.433162 BFGS: 37 15:04:31 37.725780 45.252097 BFGS: 38 15:04:31 36.230976 43.177193 BFGS: 39 15:04:32 34.803294 41.201897 BFGS: 40 15:04:32 33.439134 39.320205 BFGS: 41 15:04:32 32.135168 37.526597 BFGS: 42 15:04:32 30.887755 35.816457 BFGS: 43 15:04:32 29.694579 34.188439 BFGS: 44 15:04:32 28.552862 32.637611 BFGS: 45 15:04:32 27.460030 31.159450 BFGS: 46 15:04:32 26.413691 29.749796 BFGS: 47 15:04:32 25.411620 28.404810 BFGS: 48 15:04:32 24.451745 27.120942 BFGS: 49 15:04:32 23.532127 25.894903 BFGS: 50 15:04:32 22.650954 24.723637 BFGS: 51 15:04:32 21.806527 23.604299 BFGS: 52 15:04:32 20.997033 22.539052 BFGS: 53 15:04:32 20.221035 21.529493 BFGS: 54 15:04:32 19.478883 20.569769 BFGS: 55 15:04:32 18.768878 19.657038 BFGS: 56 15:04:32 18.089433 18.788656 BFGS: 57 15:04:32 17.439062 17.962160 BFGS: 58 15:04:32 16.816372 17.175252 BFGS: 59 15:04:32 16.220054 16.425785 BFGS: 60 15:04:32 15.648879 15.711754 BFGS: 61 15:04:32 15.101691 15.031281 BFGS: 62 15:04:32 14.577402 14.382604 BFGS: 63 15:04:32 14.074984 13.764074 BFGS: 64 15:04:32 13.593471 13.174141 BFGS: 65 15:04:32 13.131441 12.611346 BFGS: 66 15:04:32 12.688424 12.076629 BFGS: 67 15:04:32 12.264061 11.569287 BFGS: 68 15:04:32 11.857381 11.087740 BFGS: 69 15:04:32 11.467475 10.630505 BFGS: 70 15:04:32 11.093487 10.196199 BFGS: 71 15:04:32 10.734613 9.783525 BFGS: 72 15:04:32 10.390097 9.391267 BFGS: 73 15:04:32 10.059226 9.018288 BFGS: 74 15:04:32 9.741332 8.663520 BFGS: 75 15:04:32 9.435782 8.325962 BFGS: 76 15:04:32 9.141982 8.004673 BFGS: 77 15:04:32 8.859371 7.698772 BFGS: 78 15:04:32 8.587419 7.407427 BFGS: 79 15:04:32 8.325627 7.129859 BFGS: 80 15:04:32 8.073523 6.865335 BFGS: 81 15:04:32 7.830660 6.613164 BFGS: 82 15:04:32 7.596618 6.372697 BFGS: 83 15:04:32 7.370998 6.143323 BFGS: 84 15:04:32 7.153423 5.924463 BFGS: 85 15:04:32 6.943537 5.715575 BFGS: 86 15:04:32 6.741000 5.516148 BFGS: 87 15:04:32 6.545494 5.325696 BFGS: 88 15:04:32 6.356714 5.143765 BFGS: 89 15:04:32 6.174373 4.969924 BFGS: 90 15:04:32 5.998199 4.803766 BFGS: 91 15:04:32 5.827932 4.644907 BFGS: 92 15:04:32 5.663326 4.492984 BFGS: 93 15:04:32 5.504149 4.347654 BFGS: 94 15:04:32 5.350179 4.208592 BFGS: 95 15:04:32 5.201204 4.075491 BFGS: 96 15:04:32 5.057025 3.948061 BFGS: 97 15:04:32 4.917451 3.826026 BFGS: 98 15:04:32 4.782302 3.709126 BFGS: 99 15:04:32 4.651403 3.597114 BFGS: 100 15:04:32 4.524593 3.489757 BFGS: 101 15:04:32 4.401713 3.386832 BFGS: 102 15:04:32 4.282615 3.288130 BFGS: 103 15:04:32 4.167158 3.193451 BFGS: 104 15:04:32 4.055205 3.102607 BFGS: 105 15:04:32 3.946628 3.015417 BFGS: 106 15:04:32 3.841303 2.931712 BFGS: 107 15:04:32 3.739114 2.851330 BFGS: 108 15:04:32 3.639947 2.774117 BFGS: 109 15:04:32 3.543697 2.699928 BFGS: 110 15:04:32 3.450259 2.628625 BFGS: 111 15:04:32 3.359538 2.560074 BFGS: 112 15:04:32 3.271438 2.494152 BFGS: 113 15:04:32 3.185872 2.430739 BFGS: 114 15:04:32 3.102753 2.369722 BFGS: 115 15:04:32 3.022001 2.310994 BFGS: 116 15:04:32 2.943536 2.254451 BFGS: 117 15:04:32 2.867283 2.199997 BFGS: 118 15:04:32 2.793172 2.147539 BFGS: 119 15:04:32 2.721134 2.096988 BFGS: 120 15:04:32 2.651102 2.048259 BFGS: 121 15:04:32 2.583015 2.001274 BFGS: 122 15:04:32 2.516810 1.955956 BFGS: 123 15:04:32 2.452431 1.912232 BFGS: 124 15:04:32 2.389823 1.870032 BFGS: 125 15:04:32 2.328931 1.829290 BFGS: 126 15:04:32 2.269704 1.789944 BFGS: 127 15:04:32 2.212094 1.751934 BFGS: 128 15:04:32 2.156054 1.715201 BFGS: 129 15:04:32 2.101538 1.679692 BFGS: 130 15:04:32 2.048502 1.645355 BFGS: 131 15:04:32 1.996906 1.612138 BFGS: 132 15:04:32 1.946708 1.579996 BFGS: 133 15:04:32 1.897870 1.548882 BFGS: 134 15:04:32 1.850356 1.518754 BFGS: 135 15:04:32 1.804127 1.488809 BFGS: 136 15:04:32 1.759007 1.455132 BFGS: 137 15:04:32 1.714912 1.422425 BFGS: 138 15:04:32 1.671815 1.390650 BFGS: 139 15:04:32 1.629685 1.359769 BFGS: 140 15:04:32 1.588497 1.329745 BFGS: 141 15:04:32 1.548223 1.300545 BFGS: 142 15:04:32 1.508839 1.272136 BFGS: 143 15:04:32 1.470320 1.244486 BFGS: 144 15:04:32 1.432644 1.217567 BFGS: 145 15:04:32 1.395788 1.191350 BFGS: 146 15:04:32 1.359730 1.165806 BFGS: 147 15:04:32 1.324451 1.140912 BFGS: 148 15:04:32 1.289930 1.116641 BFGS: 149 15:04:32 1.256148 1.092970 BFGS: 150 15:04:32 1.223087 1.069877 BFGS: 151 15:04:32 1.190730 1.047340 BFGS: 152 15:04:32 1.159059 1.025337 BFGS: 153 15:04:32 1.128058 1.003850 BFGS: 154 15:04:32 1.097712 0.982859 BFGS: 155 15:04:32 1.068005 0.962346 BFGS: 156 15:04:32 1.038922 0.942294 BFGS: 157 15:04:32 1.010450 0.922686 BFGS: 158 15:04:32 0.982575 0.903507 BFGS: 159 15:04:32 0.955284 0.884741 BFGS: 160 15:04:32 0.928565 0.866373 BFGS: 161 15:04:32 0.902404 0.848390 BFGS: 162 15:04:32 0.876791 0.830779 BFGS: 163 15:04:32 0.851714 0.813526 BFGS: 164 15:04:32 0.827162 0.796619 BFGS: 165 15:04:32 0.803125 0.780047 BFGS: 166 15:04:32 0.779592 0.763798 BFGS: 167 15:04:32 0.756553 0.747862 BFGS: 168 15:04:32 0.733999 0.732228 BFGS: 169 15:04:32 0.711921 0.716886 BFGS: 170 15:04:32 0.690310 0.701827 BFGS: 171 15:04:32 0.669156 0.687042 BFGS: 172 15:04:32 0.648453 0.672522 BFGS: 173 15:04:32 0.628191 0.658258 BFGS: 174 15:04:32 0.608362 0.644243 BFGS: 175 15:04:32 0.588960 0.630468 BFGS: 176 15:04:32 0.569977 0.616927 BFGS: 177 15:04:32 0.551405 0.603612 BFGS: 178 15:04:32 0.533238 0.590516 BFGS: 179 15:04:32 0.515469 0.577633 BFGS: 180 15:04:32 0.498092 0.564957 BFGS: 181 15:04:32 0.481099 0.552481 BFGS: 182 15:04:32 0.464486 0.540199 BFGS: 183 15:04:32 0.448246 0.528106 BFGS: 184 15:04:32 0.432373 0.516197 BFGS: 185 15:04:32 0.416862 0.504466 BFGS: 186 15:04:32 0.401707 0.492909 BFGS: 187 15:04:32 0.386903 0.481520 BFGS: 188 15:04:32 0.372444 0.470295 BFGS: 189 15:04:32 0.358326 0.459229 BFGS: 190 15:04:32 0.344545 0.448319 BFGS: 191 15:04:32 0.331094 0.437559 BFGS: 192 15:04:32 0.317969 0.426947 BFGS: 193 15:04:33 0.305167 0.416478 BFGS: 194 15:04:33 0.292682 0.406149 BFGS: 195 15:04:33 0.280510 0.395955 BFGS: 196 15:04:33 0.268647 0.385894 BFGS: 197 15:04:33 0.257090 0.375962 BFGS: 198 15:04:33 0.245833 0.366157 BFGS: 199 15:04:33 0.234874 0.356474 BFGS: 200 15:04:33 0.224207 0.346911 BFGS: 201 15:04:33 0.213831 0.337466 BFGS: 202 15:04:33 0.203741 0.328135 BFGS: 203 15:04:33 0.193933 0.318916 BFGS: 204 15:04:33 0.184404 0.309806 BFGS: 205 15:04:33 0.175152 0.300802 BFGS: 206 15:04:33 0.166171 0.291903 BFGS: 207 15:04:33 0.157461 0.283106 BFGS: 208 15:04:33 0.149016 0.274408 BFGS: 209 15:04:33 0.140834 0.265808 BFGS: 210 15:04:33 0.132913 0.257303 BFGS: 211 15:04:33 0.125248 0.248892 BFGS: 212 15:04:33 0.117838 0.240572 BFGS: 213 15:04:33 0.110680 0.232342 BFGS: 214 15:04:33 0.103770 0.224199 BFGS: 215 15:04:33 0.097106 0.216143 BFGS: 216 15:04:33 0.090686 0.208170 BFGS: 217 15:04:33 0.084507 0.200280 BFGS: 218 15:04:33 0.078566 0.192471 BFGS: 219 15:04:33 0.072860 0.184741 BFGS: 220 15:04:33 0.067388 0.177088 BFGS: 221 15:04:33 0.062147 0.169512 BFGS: 222 15:04:33 0.057135 0.162011 BFGS: 223 15:04:33 0.052349 0.154584 BFGS: 224 15:04:33 0.047787 0.147228 BFGS: 225 15:04:33 0.043447 0.139943 BFGS: 226 15:04:33 0.039327 0.132728 BFGS: 227 15:04:33 0.035424 0.125581 BFGS: 228 15:04:33 0.031736 0.118502 BFGS: 229 15:04:33 0.028262 0.111488 BFGS: 230 15:04:33 0.024999 0.104539 BFGS: 231 15:04:33 0.021946 0.097653 BFGS: 232 15:04:33 0.019100 0.090830 BFGS: 233 15:04:33 0.016459 0.084069 BFGS: 234 15:04:33 0.014022 0.077368 BFGS: 235 15:04:33 0.011787 0.070727 BFGS: 236 15:04:33 0.009751 0.064145 BFGS: 237 15:04:33 0.007913 0.057620 BFGS: 238 15:04:33 0.006272 0.051152 BFGS: 239 15:04:33 0.004826 0.044740 BFGS: 240 15:04:33 0.003572 0.038383 BFGS: 241 15:04:33 0.002509 0.032079 BFGS: 242 15:04:33 0.001636 0.025830 BFGS: 243 15:04:33 0.000950 0.019633 BFGS: 244 15:04:33 0.000451 0.013487 BFGS: 245 15:04:33 0.000136 0.007393 BFGS: 246 15:04:33 0.000005 0.001349 BFGS: 247 15:04:33 0.000000 0.000007 BFGS: 248 15:04:33 0.000000 0.000000 Minimization converged after 248 steps. Maximum force component: 2.9721143524239446e-09 eV/Angstrom Maximum stress component: 1.7974406327501566e-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([[11.027226945690357, 1.972980634410062e-17, 1.5472248577481395e-16], [-5.513613472845178, 9.549858668264132, -1.270607886745254e-16], [4.456431893119548e-17, 1.6701845402775803e-15, 25.90786422435817]]) forces = [[ 5.11235703e-27 1.91601261e-25 2.97211435e-09] [-5.11235703e-27 -1.91601261e-25 -2.97211435e-09] [ 5.11235703e-27 1.91601261e-25 2.97211435e-09] [-5.11235703e-27 -1.91601261e-25 -2.97211435e-09] [ 5.11235703e-27 1.91601261e-25 2.97211435e-09] [-5.11235703e-27 -1.91601261e-25 -2.97211435e-09]] stress = [-3.28626713e-43 -3.63358733e-43 -1.79744063e-11 -7.90193408e-28 1.08711477e-29 4.77918942e-46] energy per atom = 7.401486830834377e-17 =============================================== ==== 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 15:04:34 521.787955 934.209067 BFGS: 1 15:04:34 304.035245 481.082697 BFGS: 2 15:04:34 290.848405 459.420371 BFGS: 3 15:04:34 261.928053 406.501748 BFGS: 4 15:04:34 238.767050 365.200027 BFGS: 5 15:04:34 217.814063 328.385203 BFGS: 6 15:04:34 198.883147 295.621091 BFGS: 7 15:04:34 183.498932 269.378705 BFGS: 8 15:04:34 170.648060 247.747853 BFGS: 9 15:04:34 159.629852 229.428674 BFGS: 10 15:04:34 149.999083 213.598694 BFGS: 11 15:04:34 141.455694 199.705851 BFGS: 12 15:04:34 133.788069 187.362306 BFGS: 13 15:04:34 126.841469 176.285512 BFGS: 14 15:04:34 120.499355 166.263444 BFGS: 15 15:04:34 114.671771 157.133018 BFGS: 16 15:04:34 109.287822 148.766153 BFGS: 17 15:04:34 104.290629 141.060446 BFGS: 18 15:04:34 99.633849 133.932746 BFGS: 19 15:04:34 95.279205 127.314615 BFGS: 20 15:04:34 91.194708 121.149048 BFGS: 21 15:04:34 87.353337 115.388057 BFGS: 22 15:04:34 83.732050 109.990864 BFGS: 23 15:04:34 80.311029 104.922519 BFGS: 24 15:04:34 77.073103 100.152835 BFGS: 25 15:04:34 74.003282 95.655561 BFGS: 26 15:04:34 71.088405 91.407721 BFGS: 27 15:04:34 68.316783 87.386911 BFGS: 28 15:04:34 65.679527 83.577469 BFGS: 29 15:04:34 63.170920 79.974814 BFGS: 30 15:04:34 60.781824 76.562645 BFGS: 31 15:04:34 58.504058 73.326517 BFGS: 32 15:04:34 56.330270 70.253553 BFGS: 33 15:04:34 54.253822 67.332217 BFGS: 34 15:04:34 52.268703 64.552128 BFGS: 35 15:04:34 50.369447 61.903904 BFGS: 36 15:04:34 48.551070 59.379038 BFGS: 37 15:04:34 46.809014 56.969788 BFGS: 38 15:04:34 45.139096 54.669087 BFGS: 39 15:04:34 43.537473 52.470467 BFGS: 40 15:04:34 42.000600 50.367991 BFGS: 41 15:04:34 40.525202 48.356196 BFGS: 42 15:04:34 39.108247 46.430047 BFGS: 43 15:04:34 37.746920 44.584887 BFGS: 44 15:04:34 36.438606 42.816407 BFGS: 45 15:04:34 35.180869 41.120606 BFGS: 46 15:04:34 33.971435 39.493768 BFGS: 47 15:04:34 32.808179 37.932431 BFGS: 48 15:04:34 31.689112 36.433366 BFGS: 49 15:04:34 30.612370 34.993558 BFGS: 50 15:04:34 29.576034 33.610187 BFGS: 51 15:04:34 28.578222 32.282398 BFGS: 52 15:04:34 27.617555 31.008609 BFGS: 53 15:04:34 26.692495 29.786119 BFGS: 54 15:04:34 25.801595 28.612414 BFGS: 55 15:04:34 24.943492 27.485149 BFGS: 56 15:04:34 24.116899 26.402134 BFGS: 57 15:04:34 23.320602 25.361321 BFGS: 58 15:04:34 22.553451 24.360784 BFGS: 59 15:04:34 21.814360 23.398719 BFGS: 60 15:04:34 21.102295 22.473424 BFGS: 61 15:04:34 20.416219 21.585820 BFGS: 62 15:04:34 19.754548 20.740971 BFGS: 63 15:04:34 19.118070 19.932404 BFGS: 64 15:04:34 18.505708 19.158324 BFGS: 65 15:04:34 17.916441 18.417047 BFGS: 66 15:04:34 17.349309 17.706987 BFGS: 67 15:04:34 16.803398 17.026652 BFGS: 68 15:04:34 16.277846 16.374638 BFGS: 69 15:04:34 15.771834 15.749618 BFGS: 70 15:04:34 15.284586 15.150340 BFGS: 71 15:04:34 14.815364 14.575623 BFGS: 72 15:04:34 14.363470 14.024348 BFGS: 73 15:04:34 13.928236 13.495457 BFGS: 74 15:04:34 13.509029 12.987949 BFGS: 75 15:04:34 13.104961 12.500874 BFGS: 76 15:04:34 12.715257 12.034778 BFGS: 77 15:04:34 12.339952 11.589703 BFGS: 78 15:04:34 11.978391 11.164576 BFGS: 79 15:04:34 11.629952 10.758387 BFGS: 80 15:04:34 11.294047 10.370181 BFGS: 81 15:04:34 10.970118 9.999061 BFGS: 82 15:04:34 10.657638 9.644176 BFGS: 83 15:04:34 10.356106 9.304727 BFGS: 84 15:04:34 10.065048 8.979955 BFGS: 85 15:04:34 9.784015 8.669145 BFGS: 86 15:04:34 9.512577 8.371621 BFGS: 87 15:04:34 9.250330 8.086742 BFGS: 88 15:04:34 8.996889 7.813903 BFGS: 89 15:04:34 8.751887 7.552530 BFGS: 90 15:04:34 8.514977 7.302082 BFGS: 91 15:04:34 8.285826 7.062042 BFGS: 92 15:04:34 8.064121 6.831925 BFGS: 93 15:04:34 7.849562 6.611268 BFGS: 94 15:04:34 7.641863 6.399632 BFGS: 95 15:04:34 7.440753 6.196603 BFGS: 96 15:04:34 7.245974 6.001785 BFGS: 97 15:04:34 7.057277 5.814805 BFGS: 98 15:04:34 6.874429 5.635307 BFGS: 99 15:04:34 6.697206 5.462952 BFGS: 100 15:04:34 6.525392 5.297420 BFGS: 101 15:04:34 6.358785 5.138406 BFGS: 102 15:04:34 6.197190 4.985620 BFGS: 103 15:04:34 6.040420 4.838786 BFGS: 104 15:04:34 5.888298 4.697642 BFGS: 105 15:04:34 5.740654 4.561938 BFGS: 106 15:04:34 5.597326 4.431436 BFGS: 107 15:04:34 5.458160 4.305910 BFGS: 108 15:04:34 5.323006 4.185145 BFGS: 109 15:04:34 5.191722 4.068936 BFGS: 110 15:04:34 5.064174 3.957086 BFGS: 111 15:04:34 4.940232 3.849409 BFGS: 112 15:04:34 4.819770 3.745729 BFGS: 113 15:04:34 4.702670 3.645875 BFGS: 114 15:04:34 4.588818 3.549685 BFGS: 115 15:04:34 4.478105 3.457007 BFGS: 116 15:04:34 4.370425 3.367692 BFGS: 117 15:04:34 4.265679 3.281600 BFGS: 118 15:04:34 4.163770 3.198597 BFGS: 119 15:04:34 4.064606 3.118556 BFGS: 120 15:04:34 3.968098 3.041353 BFGS: 121 15:04:34 3.874162 2.966873 BFGS: 122 15:04:34 3.782715 2.895004 BFGS: 123 15:04:34 3.693679 2.825639 BFGS: 124 15:04:34 3.606980 2.758677 BFGS: 125 15:04:34 3.522544 2.694019 BFGS: 126 15:04:34 3.440303 2.631574 BFGS: 127 15:04:34 3.360189 2.571251 BFGS: 128 15:04:34 3.282139 2.512967 BFGS: 129 15:04:34 3.206091 2.456638 BFGS: 130 15:04:34 3.131986 2.402188 BFGS: 131 15:04:34 3.059766 2.349542 BFGS: 132 15:04:34 2.989376 2.298628 BFGS: 133 15:04:34 2.920765 2.249378 BFGS: 134 15:04:34 2.853881 2.201726 BFGS: 135 15:04:34 2.788675 2.155610 BFGS: 136 15:04:34 2.725099 2.110970 BFGS: 137 15:04:34 2.663110 2.067748 BFGS: 138 15:04:34 2.602662 2.025890 BFGS: 139 15:04:34 2.543714 1.985341 BFGS: 140 15:04:34 2.486226 1.946052 BFGS: 141 15:04:34 2.430157 1.907975 BFGS: 142 15:04:34 2.375470 1.871062 BFGS: 143 15:04:34 2.322130 1.835269 BFGS: 144 15:04:34 2.270100 1.800553 BFGS: 145 15:04:34 2.219347 1.766873 BFGS: 146 15:04:35 2.169838 1.734191 BFGS: 147 15:04:35 2.121542 1.702467 BFGS: 148 15:04:35 2.074428 1.671667 BFGS: 149 15:04:35 2.028467 1.641754 BFGS: 150 15:04:35 1.983630 1.612696 BFGS: 151 15:04:35 1.939891 1.584461 BFGS: 152 15:04:35 1.897221 1.556753 BFGS: 153 15:04:35 1.855483 1.525150 BFGS: 154 15:04:35 1.814595 1.494373 BFGS: 155 15:04:35 1.774535 1.464393 BFGS: 156 15:04:35 1.735281 1.435181 BFGS: 157 15:04:35 1.696812 1.406709 BFGS: 158 15:04:35 1.659109 1.378951 BFGS: 159 15:04:35 1.622153 1.351881 BFGS: 160 15:04:35 1.585925 1.325475 BFGS: 161 15:04:35 1.550407 1.299710 BFGS: 162 15:04:35 1.515582 1.274563 BFGS: 163 15:04:35 1.481433 1.250012 BFGS: 164 15:04:35 1.447945 1.226037 BFGS: 165 15:04:35 1.415102 1.202619 BFGS: 166 15:04:35 1.382888 1.179737 BFGS: 167 15:04:35 1.351290 1.157374 BFGS: 168 15:04:35 1.320293 1.135512 BFGS: 169 15:04:35 1.289884 1.114134 BFGS: 170 15:04:35 1.260051 1.093223 BFGS: 171 15:04:35 1.230780 1.072765 BFGS: 172 15:04:35 1.202059 1.052744 BFGS: 173 15:04:35 1.173876 1.033146 BFGS: 174 15:04:35 1.146221 1.013957 BFGS: 175 15:04:35 1.119082 0.995163 BFGS: 176 15:04:35 1.092448 0.976752 BFGS: 177 15:04:35 1.066310 0.958711 BFGS: 178 15:04:35 1.040657 0.941029 BFGS: 179 15:04:35 1.015479 0.923694 BFGS: 180 15:04:35 0.990768 0.906695 BFGS: 181 15:04:35 0.966514 0.890022 BFGS: 182 15:04:35 0.942708 0.873664 BFGS: 183 15:04:35 0.919343 0.857612 BFGS: 184 15:04:35 0.896409 0.841856 BFGS: 185 15:04:35 0.873899 0.826387 BFGS: 186 15:04:35 0.851804 0.811197 BFGS: 187 15:04:35 0.830119 0.796276 BFGS: 188 15:04:35 0.808834 0.781618 BFGS: 189 15:04:35 0.787944 0.767213 BFGS: 190 15:04:35 0.767441 0.753056 BFGS: 191 15:04:35 0.747319 0.739137 BFGS: 192 15:04:35 0.727571 0.725452 BFGS: 193 15:04:35 0.708191 0.711991 BFGS: 194 15:04:35 0.689174 0.698750 BFGS: 195 15:04:35 0.670512 0.685723 BFGS: 196 15:04:35 0.652200 0.672902 BFGS: 197 15:04:35 0.634233 0.660282 BFGS: 198 15:04:35 0.616605 0.647858 BFGS: 199 15:04:35 0.599312 0.635624 BFGS: 200 15:04:35 0.582347 0.623575 BFGS: 201 15:04:35 0.565706 0.611706 BFGS: 202 15:04:35 0.549384 0.600012 BFGS: 203 15:04:35 0.533376 0.588488 BFGS: 204 15:04:35 0.517678 0.577131 BFGS: 205 15:04:35 0.502285 0.565935 BFGS: 206 15:04:35 0.487194 0.554896 BFGS: 207 15:04:35 0.472398 0.544011 BFGS: 208 15:04:35 0.457896 0.533275 BFGS: 209 15:04:35 0.443681 0.522684 BFGS: 210 15:04:35 0.429752 0.512236 BFGS: 211 15:04:35 0.416102 0.501926 BFGS: 212 15:04:35 0.402730 0.491751 BFGS: 213 15:04:35 0.389631 0.481708 BFGS: 214 15:04:35 0.376802 0.471793 BFGS: 215 15:04:35 0.364240 0.462003 BFGS: 216 15:04:35 0.351940 0.452336 BFGS: 217 15:04:35 0.339899 0.442788 BFGS: 218 15:04:35 0.328115 0.433357 BFGS: 219 15:04:35 0.316585 0.424040 BFGS: 220 15:04:35 0.305304 0.414835 BFGS: 221 15:04:35 0.294270 0.405738 BFGS: 222 15:04:35 0.283481 0.396747 BFGS: 223 15:04:35 0.272933 0.387861 BFGS: 224 15:04:35 0.262623 0.379077 BFGS: 225 15:04:35 0.252550 0.370391 BFGS: 226 15:04:35 0.242709 0.361804 BFGS: 227 15:04:35 0.233098 0.353311 BFGS: 228 15:04:35 0.223716 0.344912 BFGS: 229 15:04:35 0.214559 0.336604 BFGS: 230 15:04:35 0.205624 0.328385 BFGS: 231 15:04:35 0.196910 0.320254 BFGS: 232 15:04:35 0.188414 0.312209 BFGS: 233 15:04:35 0.180134 0.304247 BFGS: 234 15:04:35 0.172067 0.296368 BFGS: 235 15:04:35 0.164212 0.288570 BFGS: 236 15:04:35 0.156565 0.280850 BFGS: 237 15:04:35 0.149126 0.273209 BFGS: 238 15:04:35 0.141891 0.265643 BFGS: 239 15:04:35 0.134859 0.258152 BFGS: 240 15:04:35 0.128028 0.250734 BFGS: 241 15:04:35 0.121395 0.243388 BFGS: 242 15:04:35 0.114959 0.236113 BFGS: 243 15:04:35 0.108718 0.228906 BFGS: 244 15:04:35 0.102671 0.221768 BFGS: 245 15:04:35 0.096814 0.214696 BFGS: 246 15:04:35 0.091147 0.207690 BFGS: 247 15:04:35 0.085667 0.200749 BFGS: 248 15:04:35 0.080373 0.193871 BFGS: 249 15:04:35 0.075263 0.187054 BFGS: 250 15:04:35 0.070336 0.180300 BFGS: 251 15:04:35 0.065589 0.173605 BFGS: 252 15:04:35 0.061022 0.166969 BFGS: 253 15:04:35 0.056632 0.160391 BFGS: 254 15:04:35 0.052418 0.153871 BFGS: 255 15:04:35 0.048379 0.147407 BFGS: 256 15:04:35 0.044513 0.140998 BFGS: 257 15:04:35 0.040817 0.134643 BFGS: 258 15:04:35 0.037292 0.128343 BFGS: 259 15:04:35 0.033936 0.122095 BFGS: 260 15:04:35 0.030746 0.115898 BFGS: 261 15:04:35 0.027722 0.109753 BFGS: 262 15:04:35 0.024862 0.103659 BFGS: 263 15:04:35 0.022165 0.097614 BFGS: 264 15:04:35 0.019630 0.091618 BFGS: 265 15:04:35 0.017255 0.085670 BFGS: 266 15:04:35 0.015038 0.079769 BFGS: 267 15:04:35 0.012980 0.073916 BFGS: 268 15:04:35 0.011078 0.068108 BFGS: 269 15:04:35 0.009330 0.062346 BFGS: 270 15:04:35 0.007737 0.056628 BFGS: 271 15:04:35 0.006297 0.050955 BFGS: 272 15:04:35 0.005007 0.045326 BFGS: 273 15:04:35 0.003869 0.039739 BFGS: 274 15:04:35 0.002879 0.034195 BFGS: 275 15:04:35 0.002037 0.028692 BFGS: 276 15:04:35 0.001342 0.023231 BFGS: 277 15:04:35 0.000793 0.017810 BFGS: 278 15:04:35 0.000388 0.012430 BFGS: 279 15:04:35 0.000127 0.007089 BFGS: 280 15:04:35 0.000008 0.001788 BFGS: 281 15:04:35 0.000000 0.000009 BFGS: 282 15:04:35 0.000000 0.000000 BFGS: 283 15:04:35 0.000000 0.000000 Minimization converged after 283 steps. Maximum force component: 3.2391597821489496e-14 eV/Angstrom Maximum stress component: 1.8558485436595893e-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([[11.409099948729674, 1.4696020845500442e-16, 2.891076954074494e-16], [-5.704549974364837, 9.880570389915636, 9.915727612138584e-18], [5.579671906949339e-17, 2.0159900557747847e-15, 25.547026080595323]]) forces = [[ 7.07458034e-32 2.55611510e-30 3.23915978e-14] [-7.07458034e-32 -2.55611510e-30 -3.23915978e-14] [ 7.07458034e-32 2.55611510e-30 3.23915978e-14] [-7.07458034e-32 -2.55611510e-30 -3.23915978e-14] [ 7.07458034e-32 2.55611510e-30 3.23915978e-14] [-7.07458034e-32 -2.55611510e-30 -3.23915978e-14]] stress = [-2.33835020e-48 -2.93266343e-48 -1.85584854e-16 -1.05023369e-32 5.95570756e-35 3.37036378e-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