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 17:12:49 -71.246388 64.959279 BFGS: 1 17:12:49 -87.370917 42.153216 BFGS: 2 17:12:49 -96.175085 37.032933 BFGS: 3 17:12:50 -104.316418 28.235420 BFGS: 4 17:12:50 -110.332168 20.934204 BFGS: 5 17:12:50 -113.709446 16.288151 BFGS: 6 17:12:50 -115.942690 12.867670 BFGS: 7 17:12:51 -117.553486 10.195617 BFGS: 8 17:12:51 -118.785535 8.065011 BFGS: 9 17:12:51 -119.775531 6.380981 BFGS: 10 17:12:51 -120.584367 5.124176 BFGS: 11 17:12:52 -121.241304 4.254711 BFGS: 12 17:12:52 -121.802208 3.642403 BFGS: 13 17:12:52 -122.299113 3.235256 BFGS: 14 17:12:52 -122.749893 3.304844 BFGS: 15 17:12:53 -123.168313 3.355262 BFGS: 16 17:12:53 -123.559840 3.391031 BFGS: 17 17:12:53 -123.930314 3.415490 BFGS: 18 17:12:53 -124.284193 3.431578 BFGS: 19 17:12:54 -124.625069 3.449908 BFGS: 20 17:12:54 -124.957814 3.467462 BFGS: 21 17:12:54 -125.283790 3.473474 BFGS: 22 17:12:54 -125.605319 3.480599 BFGS: 23 17:12:54 -125.924715 3.490634 BFGS: 24 17:12:55 -126.245077 3.536616 BFGS: 25 17:12:55 -126.569905 3.569222 BFGS: 26 17:12:55 -126.900906 3.610736 BFGS: 27 17:12:55 -127.241505 3.652339 BFGS: 28 17:12:56 -127.596826 3.708935 BFGS: 29 17:12:56 -127.968238 3.792889 BFGS: 30 17:12:56 -128.357911 3.883211 BFGS: 31 17:12:57 -128.768700 3.994817 BFGS: 32 17:12:57 -129.202286 4.124548 BFGS: 33 17:12:57 -129.659518 4.280535 BFGS: 34 17:12:57 -130.139577 4.447438 BFGS: 35 17:12:58 -130.641508 4.629911 BFGS: 36 17:12:58 -131.163400 4.824902 BFGS: 37 17:12:58 -131.702954 5.029012 BFGS: 38 17:12:58 -132.257805 5.238813 BFGS: 39 17:12:58 -132.825936 5.454559 BFGS: 40 17:12:59 -133.405519 5.681536 BFGS: 41 17:12:59 -133.993330 5.888642 BFGS: 42 17:12:59 -134.591036 6.092226 BFGS: 43 17:12:59 -135.198440 6.293552 BFGS: 44 17:13:00 -135.815278 6.492446 BFGS: 45 17:13:00 -136.441863 6.684923 BFGS: 46 17:13:00 -137.080407 6.876599 BFGS: 47 17:13:01 -137.729260 7.067675 BFGS: 48 17:13:01 -138.392731 7.254852 BFGS: 49 17:13:01 -139.067776 7.442020 BFGS: 50 17:13:01 -139.756123 7.624507 BFGS: 51 17:13:02 -140.457793 7.808965 BFGS: 52 17:13:02 -141.173692 7.989836 BFGS: 53 17:13:02 -141.903647 8.171541 BFGS: 54 17:13:02 -142.648126 8.352124 BFGS: 55 17:13:03 -143.407815 8.534433 BFGS: 56 17:13:03 -144.182946 8.718482 BFGS: 57 17:13:03 -144.973779 8.904341 BFGS: 58 17:13:04 -145.780595 9.092110 BFGS: 59 17:13:04 -146.603676 9.281897 BFGS: 60 17:13:04 -147.443772 9.477777 BFGS: 61 17:13:04 -148.301778 9.689834 BFGS: 62 17:13:05 -149.176262 9.886188 BFGS: 63 17:13:05 -150.068451 10.094124 BFGS: 64 17:13:05 -150.978251 10.295771 BFGS: 65 17:13:06 -151.907760 10.500103 BFGS: 66 17:13:06 -152.856116 10.721144 BFGS: 67 17:13:06 -153.825695 10.935757 BFGS: 68 17:13:07 -154.812454 11.150231 BFGS: 69 17:13:07 -155.819021 11.380622 BFGS: 70 17:13:07 -156.845037 11.600389 BFGS: 71 17:13:07 -157.889823 11.821968 BFGS: 72 17:13:08 -158.954056 12.046253 BFGS: 73 17:13:08 -160.038611 12.273034 BFGS: 74 17:13:08 -161.142668 12.502388 BFGS: 75 17:13:09 -162.266282 12.734318 BFGS: 76 17:13:09 -163.409450 12.968780 BFGS: 77 17:13:09 -164.572758 13.217594 BFGS: 78 17:13:10 -165.754828 13.457139 BFGS: 79 17:13:10 -166.956227 13.698969 BFGS: 80 17:13:10 -168.176952 13.951083 BFGS: 81 17:13:10 -169.416889 14.196968 BFGS: 82 17:13:11 -170.675238 14.444895 BFGS: 83 17:13:11 -171.951504 14.694574 BFGS: 84 17:13:12 -173.245532 14.955375 BFGS: 85 17:13:12 -174.555109 15.207824 BFGS: 86 17:13:12 -175.880836 15.461549 BFGS: 87 17:13:13 -177.222075 15.716200 BFGS: 88 17:13:13 -178.578772 15.968895 BFGS: 89 17:13:14 -179.949703 16.224422 BFGS: 90 17:13:14 -181.332681 16.480423 BFGS: 91 17:13:14 -182.726529 16.738906 BFGS: 92 17:13:15 -184.130378 17.003396 BFGS: 93 17:13:15 -185.542873 17.258814 BFGS: 94 17:13:16 -186.962509 17.529273 BFGS: 95 17:13:16 -188.390085 17.800888 BFGS: 96 17:13:17 -189.819378 18.054364 BFGS: 97 17:13:17 -191.249246 18.305530 BFGS: 98 17:13:17 -192.679083 18.591118 BFGS: 99 17:13:18 -194.107873 18.859009 BFGS: 100 17:13:18 -195.534928 19.104294 BFGS: 101 17:13:19 -196.956631 19.348670 BFGS: 102 17:13:19 -198.371445 19.604859 BFGS: 103 17:13:20 -199.776615 19.845012 BFGS: 104 17:13:20 -201.172057 20.083127 BFGS: 105 17:13:21 -202.557223 20.328503 BFGS: 106 17:13:21 -203.932056 20.567312 BFGS: 107 17:13:22 -205.296901 20.798973 BFGS: 108 17:13:22 -206.650432 21.028364 BFGS: 109 17:13:22 -207.993293 21.255421 BFGS: 110 17:13:23 -209.326530 21.480035 BFGS: 111 17:13:23 -210.651528 21.702030 BFGS: 112 17:13:24 -211.969919 21.921152 BFGS: 113 17:13:24 -213.283648 22.148724 BFGS: 114 17:13:25 -214.599639 22.364820 BFGS: 115 17:13:25 -215.912342 22.575053 BFGS: 116 17:13:26 -217.229595 22.781303 BFGS: 117 17:13:26 -218.546893 23.010267 BFGS: 118 17:13:26 -219.870942 23.239242 BFGS: 119 17:13:27 -221.211386 23.421557 BFGS: 120 17:13:27 -222.552673 23.599739 BFGS: 121 17:13:28 -223.894259 23.768298 BFGS: 122 17:13:28 -225.237363 23.926786 BFGS: 123 17:13:29 -226.582473 24.073895 BFGS: 124 17:13:29 -227.932523 24.268491 BFGS: 125 17:13:30 -229.291654 24.388525 BFGS: 126 17:13:30 -230.652307 24.523332 BFGS: 127 17:13:31 -232.020464 24.613416 BFGS: 128 17:13:31 -233.386311 24.694245 BFGS: 129 17:13:32 -234.750794 24.742790 BFGS: 130 17:13:32 -236.111718 24.768801 BFGS: 131 17:13:33 -237.467465 24.772528 BFGS: 132 17:13:33 -238.816395 24.744647 BFGS: 133 17:13:34 -240.161497 24.685973 BFGS: 134 17:13:34 -241.506027 24.593059 BFGS: 135 17:13:35 -242.852673 24.462664 BFGS: 136 17:13:35 -244.203494 24.291180 BFGS: 137 17:13:36 -245.560105 24.074765 BFGS: 138 17:13:36 -246.923751 23.809251 BFGS: 139 17:13:37 -248.295365 23.490126 BFGS: 140 17:13:37 -249.675609 23.112489 BFGS: 141 17:13:38 -251.065053 22.675191 BFGS: 142 17:13:38 -252.462923 22.163946 BFGS: 143 17:13:39 -253.870544 21.583512 BFGS: 144 17:13:39 -255.287774 20.923472 BFGS: 145 17:13:40 -256.711784 20.163221 BFGS: 146 17:13:40 -258.144316 19.329398 BFGS: 147 17:13:41 -259.578413 18.373968 BFGS: 148 17:13:41 -261.017399 17.290474 BFGS: 149 17:13:42 -262.460907 16.101408 BFGS: 150 17:13:42 -263.907890 14.752271 BFGS: 151 17:13:43 -265.358699 13.267325 BFGS: 152 17:13:44 -266.805774 11.585606 BFGS: 153 17:13:44 -268.256834 9.716625 BFGS: 154 17:13:45 -269.689823 7.780536 BFGS: 155 17:13:45 -271.000710 8.000886 BFGS: 156 17:13:46 -272.224702 8.897459 BFGS: 157 17:13:46 -273.390915 9.809324 BFGS: 158 17:13:47 -274.531189 10.745902 BFGS: 159 17:13:47 -275.668122 11.699328 BFGS: 160 17:13:48 -276.807974 12.673566 BFGS: 161 17:13:48 -277.976949 13.679970 BFGS: 162 17:13:49 -279.175182 14.704155 BFGS: 163 17:13:49 -280.370342 15.720726 BFGS: 164 17:13:50 -281.579794 16.771435 BFGS: 165 17:13:50 -282.820162 17.835631 BFGS: 166 17:13:51 -284.102460 18.933473 BFGS: 167 17:13:52 -285.471869 20.019571 BFGS: 168 17:13:52 -286.958558 21.533906 BFGS: 169 17:13:53 -288.575907 24.761498 BFGS: 170 17:13:53 -290.330075 28.164758 BFGS: 171 17:13:54 -292.187944 31.552959 BFGS: 172 17:13:55 -293.856540 35.054911 BFGS: 173 17:13:55 -295.190202 37.916066 BFGS: 174 17:13:56 -296.067171 40.753091 BFGS: 175 17:13:57 -296.672720 42.980115 BFGS: 176 17:13:57 -297.271361 45.682919 BFGS: 177 17:13:58 -297.860199 48.658549 BFGS: 178 17:13:58 -298.418746 52.012650 BFGS: 179 17:13:59 -298.911995 55.377730 BFGS: 180 17:14:00 -299.345119 58.949765 BFGS: 181 17:14:00 -299.703179 62.335770 BFGS: 182 17:14:01 -299.996252 65.969887 BFGS: 183 17:14:01 -300.198498 69.112693 BFGS: 184 17:14:02 -300.287570 71.408233 BFGS: 185 17:14:02 -300.312025 72.471147 BFGS: 186 17:14:03 -300.319400 73.095463 BFGS: 187 17:14:03 -300.320217 73.078242 BFGS: 188 17:14:04 -300.320297 73.070751 BFGS: 189 17:14:05 -300.320344 73.050178 BFGS: 190 17:14:05 -300.320360 73.042292 BFGS: 191 17:14:06 -300.320381 73.027729 BFGS: 192 17:14:06 -300.320397 73.021294 BFGS: 193 17:14:07 -300.320479 73.000280 BFGS: 194 17:14:07 -300.320656 72.972676 BFGS: 195 17:14:08 -300.321158 72.923630 BFGS: 196 17:14:08 -300.322428 72.845902 BFGS: 197 17:14:09 -300.325780 72.716290 BFGS: 198 17:14:09 -300.334454 72.501622 BFGS: 199 17:14:10 -300.356939 72.138429 BFGS: 200 17:14:11 -300.414648 71.512408 BFGS: 201 17:14:11 -300.560904 70.402889 BFGS: 202 17:14:12 -300.922468 68.391415 BFGS: 203 17:14:12 -301.770398 64.592513 BFGS: 204 17:14:13 -303.505406 57.848282 BFGS: 205 17:14:13 -305.399898 51.419389 BFGS: 206 17:14:14 -307.591433 45.507221 BFGS: 207 17:14:14 -310.221159 40.244673 BFGS: 208 17:14:15 -313.328727 35.648693 BFGS: 209 17:14:15 -316.854938 31.656271 BFGS: 210 17:14:16 -320.689846 28.185660 BFGS: 211 17:14:16 -324.699955 25.157814 BFGS: 212 17:14:17 -328.424702 22.693713 BFGS: 213 17:14:17 -331.809880 20.659983 BFGS: 214 17:14:18 -334.817910 18.775675 BFGS: 215 17:14:18 -337.257113 17.003550 BFGS: 216 17:14:19 -339.052234 15.173144 BFGS: 217 17:14:19 -340.189823 13.444403 BFGS: 218 17:14:20 -340.953865 11.737443 BFGS: 219 17:14:20 -341.530114 10.205256 BFGS: 220 17:14:21 -341.991098 8.678015 BFGS: 221 17:14:21 -342.378723 7.381649 BFGS: 222 17:14:22 -342.697360 6.041175 BFGS: 223 17:14:22 -342.970328 5.114095 BFGS: 224 17:14:23 -343.189441 3.964757 BFGS: 225 17:14:23 -343.376885 3.314379 BFGS: 226 17:14:24 -343.527800 2.531861 BFGS: 227 17:14:24 -343.654198 2.037132 BFGS: 228 17:14:25 -343.759592 1.594786 BFGS: 229 17:14:25 -343.849890 1.273275 BFGS: 230 17:14:26 -343.927950 1.032933 BFGS: 231 17:14:26 -343.997308 0.881105 BFGS: 232 17:14:27 -344.060977 0.795044 BFGS: 233 17:14:27 -344.121767 0.767733 BFGS: 234 17:14:28 -344.183344 0.819918 BFGS: 235 17:14:28 -344.248105 0.863420 BFGS: 236 17:14:28 -344.317655 0.937106 BFGS: 237 17:14:29 -344.394556 1.037401 BFGS: 238 17:14:29 -344.479238 1.152440 BFGS: 239 17:14:30 -344.573344 1.300942 BFGS: 240 17:14:30 -344.678182 1.440891 BFGS: 241 17:14:31 -344.795056 1.602812 BFGS: 242 17:14:31 -344.924799 1.783546 BFGS: 243 17:14:32 -345.069616 1.969200 BFGS: 244 17:14:32 -345.229122 2.159026 BFGS: 245 17:14:33 -345.403635 2.364739 BFGS: 246 17:14:33 -345.594096 2.586425 BFGS: 247 17:14:34 -345.800500 2.779717 BFGS: 248 17:14:34 -346.023170 2.980241 BFGS: 249 17:14:35 -346.261777 3.180255 BFGS: 250 17:14:35 -346.516629 3.383058 BFGS: 251 17:14:36 -346.787426 3.585788 BFGS: 252 17:14:36 -347.074777 3.789900 BFGS: 253 17:14:37 -347.379399 3.994332 BFGS: 254 17:14:37 -347.697887 4.180403 BFGS: 255 17:14:37 -348.032244 4.378704 BFGS: 256 17:14:38 -348.379206 4.554611 BFGS: 257 17:14:38 -348.741576 4.780205 BFGS: 258 17:14:39 -349.112698 4.908773 BFGS: 259 17:14:39 -349.498923 5.078867 BFGS: 260 17:14:40 -349.889782 5.186580 BFGS: 261 17:14:40 -350.294969 5.333526 BFGS: 262 17:14:41 -350.697516 5.394663 BFGS: 263 17:14:41 -351.122030 5.566297 BFGS: 264 17:14:42 -351.547654 6.771207 BFGS: 265 17:14:42 -351.978634 6.764629 BFGS: 266 17:14:43 -352.405549 6.758984 BFGS: 267 17:14:43 -352.827941 6.748623 BFGS: 268 17:14:44 -353.244528 6.739122 BFGS: 269 17:14:44 -353.654118 6.704349 BFGS: 270 17:14:45 -354.055328 6.631144 BFGS: 271 17:14:45 -354.446423 6.533760 BFGS: 272 17:14:46 -354.825789 6.409857 BFGS: 273 17:14:46 -355.192073 6.259034 BFGS: 274 17:14:47 -355.544085 6.081887 BFGS: 275 17:14:47 -355.880688 5.878963 BFGS: 276 17:14:48 -356.200875 5.651280 BFGS: 277 17:14:48 -356.503745 5.399959 BFGS: 278 17:14:49 -356.788528 5.143198 BFGS: 279 17:14:49 -357.055355 4.864256 BFGS: 280 17:14:49 -357.303714 4.554448 BFGS: 281 17:14:50 -357.532712 4.224919 BFGS: 282 17:14:50 -357.741626 3.878842 BFGS: 283 17:14:51 -357.930483 3.528240 BFGS: 284 17:14:51 -358.099019 3.155045 BFGS: 285 17:14:52 -358.247095 2.772895 BFGS: 286 17:14:52 -358.375600 2.424600 BFGS: 287 17:14:53 -358.484825 2.043425 BFGS: 288 17:14:53 -358.574611 1.647937 BFGS: 289 17:14:54 -358.644314 1.247217 BFGS: 290 17:14:54 -358.694124 0.840104 BFGS: 291 17:14:55 -358.724202 0.437244 BFGS: 292 17:14:55 -358.734627 0.290644 BFGS: 293 17:14:56 -358.734941 0.230532 BFGS: 294 17:14:56 -358.735201 0.117217 BFGS: 295 17:14:57 -358.735241 0.075766 BFGS: 296 17:14:57 -358.735270 0.021741 BFGS: 297 17:14:58 -358.735276 0.007925 BFGS: 298 17:14:58 -358.735277 0.003029 BFGS: 299 17:14:59 -358.735277 0.000749 BFGS: 300 17:14:59 -358.735277 0.000148 BFGS: 301 17:15:00 -358.735277 0.000025 BFGS: 302 17:15:00 -358.735277 0.000002 BFGS: 303 17:15:01 -358.735277 0.000000 BFGS: 304 17:15:01 -358.735277 0.000000 Minimization converged after 304 steps. Maximum force component: 9.660425591119404e-09 eV/Angstrom Maximum stress component: 2.0664779826437324e-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 5.27280540e-33 0.00000000e+00] [1.00000000e+00 5.00000000e-01 2.35102778e-51] [5.00000000e-01 5.00000000e-01 7.83675925e-52] [5.00000000e-01 5.26532623e-33 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 4.97286768e-34] [2.54211015e-01 5.08422031e-01 0.00000000e+00] [4.91577969e-01 7.45788985e-01 0.00000000e+00] [7.45788985e-01 2.54211015e-01 4.27064487e-34] [7.45788985e-01 4.91577969e-01 0.00000000e+00] [5.08422031e-01 2.54211015e-01 1.65970721e-34] [2.26954837e-01 0.00000000e+00 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 3.97568412e-30 7.45650015e-01] [2.26954837e-01 2.26954837e-01 7.45650015e-01]] cellpar = Cell([[5.398561834499315, 1.321348409963603e-16, 2.0920254775979136e-35], [-2.6992809172496575, 4.675291692577472, 1.997838626382661e-35], [1.7674247596207975e-35, 6.993464058343118e-35, 3.410548446290126]]) 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] [-5.34942022e-09 3.08848920e-09 -6.22196629e-46] [-5.35168739e-25 -6.17697841e-09 7.89198178e-29] [ 5.34942022e-09 3.08848920e-09 1.43490578e-29] [ 5.34942022e-09 -3.08848920e-09 3.76662767e-29] [-2.30294719e-26 6.17697841e-09 -2.86981156e-29] [-5.34942022e-09 -3.08848920e-09 1.43490578e-29] [-9.66042559e-09 -2.36447935e-25 4.01643352e-10] [ 4.83021280e-09 -8.36617397e-09 4.01643352e-10] [ 4.83021280e-09 8.36617397e-09 4.01643352e-10] [-4.83021280e-09 8.36617397e-09 -4.01643352e-10] [ 9.66042559e-09 2.36428265e-25 -4.01643352e-10] [-4.83021280e-09 -8.36617397e-09 -4.01643352e-10]] stress = [-1.78391345e-10 -1.78391345e-10 2.06647798e-10 -1.05542218e-30 -1.82804484e-30 3.03503893e-26] energy per atom = -19.92973762905808 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0