element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_162_fgi_k Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7851', '0.48775768', '0.1665803', '0.3405303', '0.16296505'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.5 0. 0.5 ] [0.1665803 0.8334197 0. ] [0.3405303 0. 0.16296505]] spacegroup = 162 cell = [[8.7851, 0, 0], [-4.39255, 7.6081197747867, 0], [0, 0, 4.285]] ========================================= Step Time Energy fmax BFGS: 0 16:29:15 -71.246388 64.959279 BFGS: 1 16:29:15 -87.370917 42.153216 BFGS: 2 16:29:15 -96.175085 37.032933 BFGS: 3 16:29:15 -104.316418 28.235420 BFGS: 4 16:29:15 -110.332168 20.934204 BFGS: 5 16:29:15 -113.709446 16.288151 BFGS: 6 16:29:16 -115.942690 12.867670 BFGS: 7 16:29:16 -117.553486 10.195617 BFGS: 8 16:29:16 -118.785535 8.065011 BFGS: 9 16:29:16 -119.775531 6.380981 BFGS: 10 16:29:16 -120.584367 5.124176 BFGS: 11 16:29:16 -121.241304 4.254711 BFGS: 12 16:29:16 -121.802208 3.642403 BFGS: 13 16:29:16 -122.299113 3.235256 BFGS: 14 16:29:16 -122.749893 3.304844 BFGS: 15 16:29:16 -123.168313 3.355262 BFGS: 16 16:29:16 -123.559840 3.391031 BFGS: 17 16:29:16 -123.930314 3.415490 BFGS: 18 16:29:16 -124.284193 3.431578 BFGS: 19 16:29:16 -124.625069 3.449908 BFGS: 20 16:29:16 -124.957814 3.467462 BFGS: 21 16:29:16 -125.283790 3.473474 BFGS: 22 16:29:16 -125.605319 3.480599 BFGS: 23 16:29:16 -125.924715 3.490634 BFGS: 24 16:29:16 -126.245077 3.536616 BFGS: 25 16:29:16 -126.569905 3.569222 BFGS: 26 16:29:16 -126.900906 3.610736 BFGS: 27 16:29:16 -127.241505 3.652339 BFGS: 28 16:29:16 -127.596826 3.708935 BFGS: 29 16:29:16 -127.968238 3.792889 BFGS: 30 16:29:16 -128.357911 3.883211 BFGS: 31 16:29:16 -128.768700 3.994817 BFGS: 32 16:29:16 -129.202286 4.124548 BFGS: 33 16:29:16 -129.659518 4.280535 BFGS: 34 16:29:16 -130.139577 4.447438 BFGS: 35 16:29:16 -130.641508 4.629911 BFGS: 36 16:29:16 -131.163400 4.824902 BFGS: 37 16:29:16 -131.702954 5.029012 BFGS: 38 16:29:16 -132.257805 5.238813 BFGS: 39 16:29:16 -132.825936 5.454559 BFGS: 40 16:29:16 -133.405519 5.681536 BFGS: 41 16:29:16 -133.993330 5.888642 BFGS: 42 16:29:16 -134.591036 6.092226 BFGS: 43 16:29:16 -135.198440 6.293552 BFGS: 44 16:29:16 -135.815278 6.492446 BFGS: 45 16:29:16 -136.441863 6.684923 BFGS: 46 16:29:16 -137.080407 6.876599 BFGS: 47 16:29:16 -137.729260 7.067675 BFGS: 48 16:29:16 -138.392731 7.254852 BFGS: 49 16:29:16 -139.067776 7.442020 BFGS: 50 16:29:17 -139.756123 7.624507 BFGS: 51 16:29:17 -140.457793 7.808965 BFGS: 52 16:29:17 -141.173692 7.989836 BFGS: 53 16:29:17 -141.903647 8.171541 BFGS: 54 16:29:17 -142.648126 8.352124 BFGS: 55 16:29:17 -143.407815 8.534433 BFGS: 56 16:29:17 -144.182946 8.718482 BFGS: 57 16:29:17 -144.973779 8.904341 BFGS: 58 16:29:17 -145.780595 9.092110 BFGS: 59 16:29:17 -146.603676 9.281897 BFGS: 60 16:29:17 -147.443772 9.477777 BFGS: 61 16:29:17 -148.301778 9.689834 BFGS: 62 16:29:17 -149.176262 9.886188 BFGS: 63 16:29:17 -150.068451 10.094124 BFGS: 64 16:29:17 -150.978251 10.295771 BFGS: 65 16:29:17 -151.907760 10.500103 BFGS: 66 16:29:17 -152.856116 10.721144 BFGS: 67 16:29:17 -153.825695 10.935757 BFGS: 68 16:29:17 -154.812454 11.150231 BFGS: 69 16:29:17 -155.819021 11.380622 BFGS: 70 16:29:17 -156.845037 11.600389 BFGS: 71 16:29:17 -157.889823 11.821968 BFGS: 72 16:29:17 -158.954056 12.046253 BFGS: 73 16:29:17 -160.038611 12.273034 BFGS: 74 16:29:17 -161.142668 12.502388 BFGS: 75 16:29:17 -162.266282 12.734318 BFGS: 76 16:29:17 -163.409450 12.968780 BFGS: 77 16:29:17 -164.572758 13.217594 BFGS: 78 16:29:17 -165.754828 13.457139 BFGS: 79 16:29:17 -166.956227 13.698969 BFGS: 80 16:29:17 -168.176952 13.951083 BFGS: 81 16:29:17 -169.416889 14.196968 BFGS: 82 16:29:17 -170.675238 14.444895 BFGS: 83 16:29:17 -171.951504 14.694574 BFGS: 84 16:29:17 -173.245532 14.955375 BFGS: 85 16:29:17 -174.555109 15.207824 BFGS: 86 16:29:17 -175.880836 15.461549 BFGS: 87 16:29:17 -177.222075 15.716200 BFGS: 88 16:29:18 -178.578772 15.968895 BFGS: 89 16:29:18 -179.949703 16.224422 BFGS: 90 16:29:18 -181.332681 16.480423 BFGS: 91 16:29:18 -182.726529 16.738906 BFGS: 92 16:29:18 -184.130378 17.003396 BFGS: 93 16:29:18 -185.542873 17.258814 BFGS: 94 16:29:18 -186.962509 17.529273 BFGS: 95 16:29:18 -188.390085 17.800888 BFGS: 96 16:29:18 -189.819378 18.054364 BFGS: 97 16:29:18 -191.249246 18.305530 BFGS: 98 16:29:18 -192.679083 18.591118 BFGS: 99 16:29:18 -194.107873 18.859009 BFGS: 100 16:29:18 -195.534928 19.104294 BFGS: 101 16:29:18 -196.956631 19.348670 BFGS: 102 16:29:18 -198.371445 19.604859 BFGS: 103 16:29:18 -199.776615 19.845012 BFGS: 104 16:29:18 -201.172057 20.083127 BFGS: 105 16:29:18 -202.557223 20.328503 BFGS: 106 16:29:18 -203.932056 20.567312 BFGS: 107 16:29:18 -205.296901 20.798973 BFGS: 108 16:29:18 -206.650432 21.028364 BFGS: 109 16:29:18 -207.993293 21.255421 BFGS: 110 16:29:18 -209.326530 21.480035 BFGS: 111 16:29:18 -210.651528 21.702030 BFGS: 112 16:29:18 -211.969919 21.921152 BFGS: 113 16:29:18 -213.283648 22.148724 BFGS: 114 16:29:18 -214.599639 22.364820 BFGS: 115 16:29:18 -215.912342 22.575053 BFGS: 116 16:29:18 -217.229595 22.781303 BFGS: 117 16:29:18 -218.546893 23.010267 BFGS: 118 16:29:18 -219.870942 23.239242 BFGS: 119 16:29:18 -221.211386 23.421557 BFGS: 120 16:29:18 -222.552673 23.599739 BFGS: 121 16:29:18 -223.894259 23.768298 BFGS: 122 16:29:19 -225.237363 23.926786 BFGS: 123 16:29:19 -226.582473 24.073895 BFGS: 124 16:29:19 -227.932523 24.268491 BFGS: 125 16:29:19 -229.291654 24.388525 BFGS: 126 16:29:19 -230.652307 24.523332 BFGS: 127 16:29:19 -232.020464 24.613416 BFGS: 128 16:29:19 -233.386311 24.694245 BFGS: 129 16:29:19 -234.750794 24.742790 BFGS: 130 16:29:19 -236.111718 24.768801 BFGS: 131 16:29:19 -237.467465 24.772528 BFGS: 132 16:29:19 -238.816395 24.744647 BFGS: 133 16:29:19 -240.161497 24.685973 BFGS: 134 16:29:19 -241.506027 24.593059 BFGS: 135 16:29:19 -242.852673 24.462664 BFGS: 136 16:29:19 -244.203494 24.291180 BFGS: 137 16:29:19 -245.560105 24.074765 BFGS: 138 16:29:19 -246.923751 23.809251 BFGS: 139 16:29:19 -248.295365 23.490126 BFGS: 140 16:29:19 -249.675609 23.112489 BFGS: 141 16:29:19 -251.065053 22.675191 BFGS: 142 16:29:19 -252.462923 22.163946 BFGS: 143 16:29:19 -253.870544 21.583512 BFGS: 144 16:29:19 -255.287774 20.923472 BFGS: 145 16:29:19 -256.711784 20.163221 BFGS: 146 16:29:19 -258.144316 19.329398 BFGS: 147 16:29:19 -259.578413 18.373968 BFGS: 148 16:29:20 -261.017399 17.290474 BFGS: 149 16:29:20 -262.460907 16.101408 BFGS: 150 16:29:20 -263.907890 14.752271 BFGS: 151 16:29:20 -265.358699 13.267325 BFGS: 152 16:29:20 -266.805774 11.585606 BFGS: 153 16:29:20 -268.256834 9.716625 BFGS: 154 16:29:20 -269.689823 7.780536 BFGS: 155 16:29:20 -271.000710 8.000886 BFGS: 156 16:29:20 -272.224702 8.897459 BFGS: 157 16:29:20 -273.390915 9.809324 BFGS: 158 16:29:20 -274.531189 10.745902 BFGS: 159 16:29:20 -275.668122 11.699328 BFGS: 160 16:29:20 -276.807974 12.673566 BFGS: 161 16:29:20 -277.976949 13.679970 BFGS: 162 16:29:20 -279.175182 14.704155 BFGS: 163 16:29:20 -280.370342 15.720726 BFGS: 164 16:29:20 -281.579794 16.771435 BFGS: 165 16:29:20 -282.820162 17.835631 BFGS: 166 16:29:20 -284.102460 18.933473 BFGS: 167 16:29:20 -285.471869 20.019571 BFGS: 168 16:29:20 -286.958558 21.533906 BFGS: 169 16:29:20 -288.575907 24.761498 BFGS: 170 16:29:21 -290.330075 28.164758 BFGS: 171 16:29:21 -292.187944 31.552959 BFGS: 172 16:29:21 -293.856540 35.054911 BFGS: 173 16:29:21 -295.190202 37.916066 BFGS: 174 16:29:21 -296.067171 40.753091 BFGS: 175 16:29:21 -296.672720 42.980115 BFGS: 176 16:29:21 -297.271361 45.682919 BFGS: 177 16:29:21 -297.860199 48.658549 BFGS: 178 16:29:21 -298.418746 52.012650 BFGS: 179 16:29:21 -298.911995 55.377730 BFGS: 180 16:29:21 -299.345119 58.949765 BFGS: 181 16:29:21 -299.703179 62.335770 BFGS: 182 16:29:21 -299.996252 65.969887 BFGS: 183 16:29:21 -300.198498 69.112693 BFGS: 184 16:29:21 -300.287570 71.408233 BFGS: 185 16:29:21 -300.312025 72.471147 BFGS: 186 16:29:21 -300.319400 73.095463 BFGS: 187 16:29:21 -300.320217 73.078242 BFGS: 188 16:29:21 -300.320297 73.070751 BFGS: 189 16:29:21 -300.320344 73.050178 BFGS: 190 16:29:22 -300.320360 73.042292 BFGS: 191 16:29:22 -300.320381 73.027730 BFGS: 192 16:29:22 -300.320397 73.021294 BFGS: 193 16:29:22 -300.320479 73.000280 BFGS: 194 16:29:22 -300.320656 72.972677 BFGS: 195 16:29:22 -300.321158 72.923631 BFGS: 196 16:29:22 -300.322428 72.845903 BFGS: 197 16:29:22 -300.325780 72.716291 BFGS: 198 16:29:22 -300.334453 72.501624 BFGS: 199 16:29:22 -300.356938 72.138434 BFGS: 200 16:29:22 -300.414647 71.512415 BFGS: 201 16:29:22 -300.560902 70.402902 BFGS: 202 16:29:22 -300.922463 68.391440 BFGS: 203 16:29:22 -301.770386 64.592559 BFGS: 204 16:29:22 -303.505385 57.848362 BFGS: 205 16:29:22 -305.399875 51.419466 BFGS: 206 16:29:22 -307.591408 45.507291 BFGS: 207 16:29:22 -310.221127 40.244736 BFGS: 208 16:29:22 -313.328688 35.648748 BFGS: 209 16:29:22 -316.854893 31.656319 BFGS: 210 16:29:23 -320.689797 28.185702 BFGS: 211 16:29:23 -324.699902 25.157851 BFGS: 212 16:29:23 -328.424653 22.693742 BFGS: 213 16:29:23 -331.809836 20.660008 BFGS: 214 16:29:23 -334.817872 18.775697 BFGS: 215 16:29:23 -337.257084 17.003572 BFGS: 216 16:29:23 -339.052217 15.173165 BFGS: 217 16:29:23 -340.189812 13.444423 BFGS: 218 16:29:23 -340.953858 11.737463 BFGS: 219 16:29:23 -341.530108 10.205273 BFGS: 220 16:29:23 -341.991093 8.678031 BFGS: 221 16:29:23 -342.378719 7.381663 BFGS: 222 16:29:23 -342.697356 6.041188 BFGS: 223 16:29:23 -342.970325 5.114106 BFGS: 224 16:29:23 -343.189439 3.964766 BFGS: 225 16:29:23 -343.376883 3.314388 BFGS: 226 16:29:23 -343.527799 2.531868 BFGS: 227 16:29:23 -343.654196 2.037137 BFGS: 228 16:29:23 -343.759591 1.594790 BFGS: 229 16:29:23 -343.849889 1.273278 BFGS: 230 16:29:23 -343.927950 1.032935 BFGS: 231 16:29:24 -343.997307 0.881106 BFGS: 232 16:29:24 -344.060977 0.795044 BFGS: 233 16:29:24 -344.121767 0.767733 BFGS: 234 16:29:24 -344.183344 0.819917 BFGS: 235 16:29:24 -344.248104 0.863419 BFGS: 236 16:29:24 -344.317654 0.937105 BFGS: 237 16:29:24 -344.394555 1.037400 BFGS: 238 16:29:24 -344.479237 1.152438 BFGS: 239 16:29:24 -344.573343 1.300940 BFGS: 240 16:29:24 -344.678180 1.440889 BFGS: 241 16:29:24 -344.795055 1.602810 BFGS: 242 16:29:24 -344.924797 1.783544 BFGS: 243 16:29:24 -345.069615 1.969198 BFGS: 244 16:29:24 -345.229120 2.159024 BFGS: 245 16:29:24 -345.403633 2.364737 BFGS: 246 16:29:24 -345.594094 2.586423 BFGS: 247 16:29:24 -345.800498 2.779715 BFGS: 248 16:29:24 -346.023168 2.980238 BFGS: 249 16:29:24 -346.261774 3.180252 BFGS: 250 16:29:24 -346.516626 3.383056 BFGS: 251 16:29:24 -346.787423 3.585786 BFGS: 252 16:29:24 -347.074774 3.789898 BFGS: 253 16:29:25 -347.379395 3.994330 BFGS: 254 16:29:25 -347.697883 4.180401 BFGS: 255 16:29:25 -348.032240 4.378702 BFGS: 256 16:29:25 -348.379202 4.554609 BFGS: 257 16:29:25 -348.741572 4.780203 BFGS: 258 16:29:25 -349.112694 4.908772 BFGS: 259 16:29:25 -349.498919 5.078865 BFGS: 260 16:29:25 -349.889777 5.186579 BFGS: 261 16:29:25 -350.294965 5.333525 BFGS: 262 16:29:25 -350.697511 5.394662 BFGS: 263 16:29:25 -351.122025 5.566295 BFGS: 264 16:29:25 -351.547661 6.771131 BFGS: 265 16:29:25 -351.978639 6.764568 BFGS: 266 16:29:25 -352.405554 6.758926 BFGS: 267 16:29:25 -352.827946 6.748566 BFGS: 268 16:29:25 -353.244534 6.739065 BFGS: 269 16:29:25 -353.654125 6.704291 BFGS: 270 16:29:25 -354.055335 6.631087 BFGS: 271 16:29:25 -354.446431 6.533705 BFGS: 272 16:29:25 -354.825798 6.409804 BFGS: 273 16:29:25 -355.192082 6.258984 BFGS: 274 16:29:26 -355.544094 6.081841 BFGS: 275 16:29:26 -355.880696 5.878921 BFGS: 276 16:29:26 -356.200883 5.651241 BFGS: 277 16:29:26 -356.503752 5.399924 BFGS: 278 16:29:26 -356.788535 5.143167 BFGS: 279 16:29:26 -357.055361 4.864229 BFGS: 280 16:29:26 -357.303719 4.554424 BFGS: 281 16:29:26 -357.532715 4.224899 BFGS: 282 16:29:26 -357.741629 3.878825 BFGS: 283 16:29:26 -357.930485 3.528226 BFGS: 284 16:29:26 -358.099020 3.155033 BFGS: 285 16:29:26 -358.247096 2.772886 BFGS: 286 16:29:26 -358.375600 2.424594 BFGS: 287 16:29:26 -358.484825 2.043421 BFGS: 288 16:29:26 -358.574610 1.647934 BFGS: 289 16:29:26 -358.644313 1.247216 BFGS: 290 16:29:26 -358.694123 0.840104 BFGS: 291 16:29:26 -358.724201 0.437247 BFGS: 292 16:29:26 -358.734627 0.290645 BFGS: 293 16:29:26 -358.734941 0.230539 BFGS: 294 16:29:26 -358.735201 0.117247 BFGS: 295 16:29:26 -358.735241 0.075802 BFGS: 296 16:29:27 -358.735270 0.021759 BFGS: 297 16:29:27 -358.735276 0.007932 BFGS: 298 16:29:27 -358.735277 0.003032 BFGS: 299 16:29:27 -358.735277 0.000749 BFGS: 300 16:29:27 -358.735277 0.000148 BFGS: 301 16:29:27 -358.735277 0.000025 BFGS: 302 16:29:27 -358.735277 0.000002 BFGS: 303 16:29:27 -358.735277 0.000000 BFGS: 304 16:29:27 -358.735277 0.000000 Minimization converged after 304 steps. Maximum force component: 9.67112503613739e-09 eV/Angstrom Maximum stress component: 2.0679699489317896e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 1.95918981e-52] [1.00000000e+00 5.00000000e-01 7.83675925e-52] [5.00000000e-01 5.00000000e-01 1.56735185e-51] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.54211015e-01 7.45788985e-01 6.98363149e-34] [2.54211015e-01 5.08422031e-01 1.83088859e-34] [4.91577969e-01 7.45788985e-01 7.58303429e-34] [7.45788985e-01 2.54211015e-01 0.00000000e+00] [7.45788985e-01 4.91577969e-01 1.71304532e-34] [5.08422031e-01 2.54211015e-01 0.00000000e+00] [2.26954837e-01 6.13491207e-30 2.54349985e-01] [1.00000000e+00 2.26954837e-01 2.54349985e-01] [7.73045163e-01 7.73045163e-01 2.54349985e-01] [1.00000000e+00 7.73045163e-01 7.45650015e-01] [7.73045163e-01 0.00000000e+00 7.45650015e-01] [2.26954837e-01 2.26954837e-01 7.45650015e-01]] cellpar = Cell([[5.398561834499278, 2.511214005897638e-16, -5.65613762049008e-36], [-2.699280917249639, 4.675291692577449, -3.424424907096342e-35], [-9.787010169858324e-36, -5.489040744447059e-35, 3.4105484462901625]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.36143525e-09 3.09542608e-09 7.17452889e-30] [-1.25372260e-24 -6.19085217e-09 -5.02217022e-29] [ 5.36143525e-09 3.09542608e-09 -3.01621509e-44] [ 5.36143525e-09 -3.09542608e-09 3.58726445e-30] [ 1.37326181e-25 6.19085217e-09 2.86981156e-29] [-5.36143525e-09 -3.09542608e-09 -7.17452889e-30] [-9.67112504e-09 -4.49865453e-25 3.93501455e-10] [ 4.83556252e-09 -8.37543996e-09 3.93501455e-10] [ 4.83556252e-09 8.37543996e-09 3.93501455e-10] [-4.83556252e-09 8.37543996e-09 -3.93501455e-10] [ 9.67112504e-09 4.49885123e-25 -3.93501455e-10] [-4.83556252e-09 -8.37543996e-09 -3.93501455e-10]] stress = [-1.78817496e-10 -1.78817496e-10 2.06796995e-10 5.27711092e-31 -9.14022422e-31 -3.13781970e-26] energy per atom = -19.929737629058145 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0