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 15:05:35 -71.246388 64.9593 BFGS: 1 15:05:35 -87.370917 42.1532 BFGS: 2 15:05:35 -96.175085 37.0329 BFGS: 3 15:05:35 -104.316418 28.2354 BFGS: 4 15:05:35 -110.332168 20.9342 BFGS: 5 15:05:36 -113.709446 16.2882 BFGS: 6 15:05:36 -115.942690 12.8677 BFGS: 7 15:05:36 -117.553486 10.1956 BFGS: 8 15:05:36 -118.785535 8.0650 BFGS: 9 15:05:36 -119.775531 6.3810 BFGS: 10 15:05:36 -120.584367 5.1242 BFGS: 11 15:05:36 -121.241304 4.2547 BFGS: 12 15:05:36 -121.802208 3.6424 BFGS: 13 15:05:36 -122.299113 3.2353 BFGS: 14 15:05:36 -122.749893 3.3048 BFGS: 15 15:05:36 -123.168313 3.3553 BFGS: 16 15:05:36 -123.559840 3.3910 BFGS: 17 15:05:36 -123.930314 3.4155 BFGS: 18 15:05:36 -124.284193 3.4316 BFGS: 19 15:05:36 -124.625069 3.4499 BFGS: 20 15:05:36 -124.957814 3.4675 BFGS: 21 15:05:36 -125.283790 3.4735 BFGS: 22 15:05:36 -125.605319 3.4806 BFGS: 23 15:05:36 -125.924715 3.4906 BFGS: 24 15:05:36 -126.245077 3.5366 BFGS: 25 15:05:36 -126.569905 3.5692 BFGS: 26 15:05:36 -126.900906 3.6107 BFGS: 27 15:05:36 -127.241505 3.6523 BFGS: 28 15:05:36 -127.596826 3.7089 BFGS: 29 15:05:36 -127.968238 3.7929 BFGS: 30 15:05:36 -128.357911 3.8832 BFGS: 31 15:05:36 -128.768700 3.9948 BFGS: 32 15:05:36 -129.202286 4.1245 BFGS: 33 15:05:37 -129.659518 4.2805 BFGS: 34 15:05:37 -130.139577 4.4474 BFGS: 35 15:05:37 -130.641508 4.6299 BFGS: 36 15:05:37 -131.163400 4.8249 BFGS: 37 15:05:37 -131.702954 5.0290 BFGS: 38 15:05:37 -132.257805 5.2388 BFGS: 39 15:05:37 -132.825936 5.4546 BFGS: 40 15:05:37 -133.405519 5.6815 BFGS: 41 15:05:37 -133.993330 5.8886 BFGS: 42 15:05:37 -134.591036 6.0922 BFGS: 43 15:05:37 -135.198440 6.2936 BFGS: 44 15:05:37 -135.815278 6.4924 BFGS: 45 15:05:37 -136.441863 6.6849 BFGS: 46 15:05:37 -137.080407 6.8766 BFGS: 47 15:05:37 -137.729260 7.0677 BFGS: 48 15:05:37 -138.392731 7.2549 BFGS: 49 15:05:37 -139.067776 7.4420 BFGS: 50 15:05:37 -139.756123 7.6245 BFGS: 51 15:05:37 -140.457793 7.8090 BFGS: 52 15:05:37 -141.173692 7.9898 BFGS: 53 15:05:37 -141.903647 8.1715 BFGS: 54 15:05:37 -142.648126 8.3521 BFGS: 55 15:05:37 -143.407815 8.5344 BFGS: 56 15:05:37 -144.182946 8.7185 BFGS: 57 15:05:37 -144.973779 8.9043 BFGS: 58 15:05:37 -145.780595 9.0921 BFGS: 59 15:05:37 -146.603676 9.2819 BFGS: 60 15:05:37 -147.443772 9.4778 BFGS: 61 15:05:37 -148.301778 9.6898 BFGS: 62 15:05:37 -149.176262 9.8862 BFGS: 63 15:05:37 -150.068451 10.0941 BFGS: 64 15:05:37 -150.978251 10.2958 BFGS: 65 15:05:37 -151.907760 10.5001 BFGS: 66 15:05:37 -152.856116 10.7211 BFGS: 67 15:05:37 -153.825695 10.9358 BFGS: 68 15:05:37 -154.812454 11.1502 BFGS: 69 15:05:37 -155.819021 11.3806 BFGS: 70 15:05:37 -156.845037 11.6004 BFGS: 71 15:05:38 -157.889823 11.8220 BFGS: 72 15:05:38 -158.954056 12.0463 BFGS: 73 15:05:38 -160.038611 12.2730 BFGS: 74 15:05:38 -161.142668 12.5024 BFGS: 75 15:05:38 -162.266282 12.7343 BFGS: 76 15:05:38 -163.409450 12.9688 BFGS: 77 15:05:38 -164.572758 13.2176 BFGS: 78 15:05:38 -165.754828 13.4571 BFGS: 79 15:05:38 -166.956227 13.6990 BFGS: 80 15:05:38 -168.176952 13.9511 BFGS: 81 15:05:38 -169.416889 14.1970 BFGS: 82 15:05:38 -170.675238 14.4449 BFGS: 83 15:05:38 -171.951504 14.6946 BFGS: 84 15:05:38 -173.245532 14.9554 BFGS: 85 15:05:38 -174.555109 15.2078 BFGS: 86 15:05:38 -175.880836 15.4615 BFGS: 87 15:05:38 -177.222075 15.7162 BFGS: 88 15:05:38 -178.578772 15.9689 BFGS: 89 15:05:38 -179.949703 16.2244 BFGS: 90 15:05:38 -181.332681 16.4804 BFGS: 91 15:05:38 -182.726529 16.7389 BFGS: 92 15:05:38 -184.130378 17.0034 BFGS: 93 15:05:38 -185.542873 17.2588 BFGS: 94 15:05:38 -186.962509 17.5293 BFGS: 95 15:05:38 -188.390085 17.8009 BFGS: 96 15:05:38 -189.819378 18.0544 BFGS: 97 15:05:38 -191.249246 18.3055 BFGS: 98 15:05:38 -192.679083 18.5911 BFGS: 99 15:05:38 -194.107873 18.8590 BFGS: 100 15:05:39 -195.534928 19.1043 BFGS: 101 15:05:39 -196.956631 19.3487 BFGS: 102 15:05:39 -198.371445 19.6049 BFGS: 103 15:05:39 -199.776615 19.8450 BFGS: 104 15:05:39 -201.172057 20.0831 BFGS: 105 15:05:39 -202.557223 20.3285 BFGS: 106 15:05:39 -203.932056 20.5673 BFGS: 107 15:05:39 -205.296901 20.7990 BFGS: 108 15:05:39 -206.650432 21.0284 BFGS: 109 15:05:39 -207.993293 21.2554 BFGS: 110 15:05:39 -209.326530 21.4800 BFGS: 111 15:05:39 -210.651528 21.7020 BFGS: 112 15:05:39 -211.969919 21.9212 BFGS: 113 15:05:39 -213.283648 22.1487 BFGS: 114 15:05:39 -214.599639 22.3648 BFGS: 115 15:05:39 -215.912342 22.5751 BFGS: 116 15:05:39 -217.229595 22.7813 BFGS: 117 15:05:39 -218.546893 23.0103 BFGS: 118 15:05:39 -219.870942 23.2392 BFGS: 119 15:05:39 -221.211386 23.4216 BFGS: 120 15:05:39 -222.552673 23.5997 BFGS: 121 15:05:39 -223.894259 23.7683 BFGS: 122 15:05:39 -225.237363 23.9268 BFGS: 123 15:05:39 -226.582473 24.0739 BFGS: 124 15:05:39 -227.932523 24.2685 BFGS: 125 15:05:39 -229.291654 24.3885 BFGS: 126 15:05:39 -230.652307 24.5233 BFGS: 127 15:05:40 -232.020464 24.6134 BFGS: 128 15:05:40 -233.386311 24.6942 BFGS: 129 15:05:40 -234.750794 24.7428 BFGS: 130 15:05:40 -236.111718 24.7688 BFGS: 131 15:05:40 -237.467465 24.7725 BFGS: 132 15:05:40 -238.816395 24.7446 BFGS: 133 15:05:40 -240.161497 24.6860 BFGS: 134 15:05:40 -241.506027 24.5931 BFGS: 135 15:05:40 -242.852673 24.4627 BFGS: 136 15:05:40 -244.203494 24.2912 BFGS: 137 15:05:40 -245.560105 24.0748 BFGS: 138 15:05:40 -246.923751 23.8093 BFGS: 139 15:05:40 -248.295365 23.4901 BFGS: 140 15:05:40 -249.675609 23.1125 BFGS: 141 15:05:40 -251.065053 22.6752 BFGS: 142 15:05:40 -252.462923 22.1639 BFGS: 143 15:05:40 -253.870544 21.5835 BFGS: 144 15:05:40 -255.287774 20.9235 BFGS: 145 15:05:40 -256.711784 20.1632 BFGS: 146 15:05:40 -258.144316 19.3294 BFGS: 147 15:05:40 -259.578413 18.3740 BFGS: 148 15:05:40 -261.017399 17.2905 BFGS: 149 15:05:40 -262.460907 16.1014 BFGS: 150 15:05:40 -263.907890 14.7523 BFGS: 151 15:05:40 -265.358699 13.2673 BFGS: 152 15:05:40 -266.805774 11.5856 BFGS: 153 15:05:41 -268.256834 9.7166 BFGS: 154 15:05:41 -269.689823 7.7805 BFGS: 155 15:05:41 -271.000710 8.0009 BFGS: 156 15:05:41 -272.224702 8.8975 BFGS: 157 15:05:41 -273.390915 9.8093 BFGS: 158 15:05:41 -274.531189 10.7459 BFGS: 159 15:05:41 -275.668122 11.6993 BFGS: 160 15:05:41 -276.807974 12.6736 BFGS: 161 15:05:41 -277.976949 13.6800 BFGS: 162 15:05:41 -279.175182 14.7042 BFGS: 163 15:05:41 -280.370342 15.7207 BFGS: 164 15:05:41 -281.579794 16.7714 BFGS: 165 15:05:41 -282.820162 17.8356 BFGS: 166 15:05:41 -284.102460 18.9335 BFGS: 167 15:05:41 -285.471869 20.0196 BFGS: 168 15:05:41 -286.958558 21.5339 BFGS: 169 15:05:41 -288.575907 24.7615 BFGS: 170 15:05:41 -290.330075 28.1648 BFGS: 171 15:05:41 -292.187944 31.5530 BFGS: 172 15:05:41 -293.856540 35.0549 BFGS: 173 15:05:41 -295.190202 37.9161 BFGS: 174 15:05:41 -296.067171 40.7531 BFGS: 175 15:05:42 -296.672720 42.9801 BFGS: 176 15:05:42 -297.271361 45.6829 BFGS: 177 15:05:42 -297.860199 48.6585 BFGS: 178 15:05:42 -298.418746 52.0127 BFGS: 179 15:05:42 -298.911995 55.3777 BFGS: 180 15:05:42 -299.345119 58.9498 BFGS: 181 15:05:42 -299.703179 62.3358 BFGS: 182 15:05:42 -299.996252 65.9699 BFGS: 183 15:05:42 -300.198498 69.1127 BFGS: 184 15:05:42 -300.287570 71.4082 BFGS: 185 15:05:42 -300.312025 72.4711 BFGS: 186 15:05:42 -300.319400 73.0955 BFGS: 187 15:05:42 -300.320217 73.0782 BFGS: 188 15:05:42 -300.320297 73.0708 BFGS: 189 15:05:42 -300.320344 73.0502 BFGS: 190 15:05:42 -300.320360 73.0423 BFGS: 191 15:05:42 -300.320381 73.0277 BFGS: 192 15:05:42 -300.320397 73.0213 BFGS: 193 15:05:42 -300.320479 73.0003 BFGS: 194 15:05:42 -300.320656 72.9727 BFGS: 195 15:05:42 -300.321158 72.9236 BFGS: 196 15:05:43 -300.322428 72.8459 BFGS: 197 15:05:43 -300.325780 72.7163 BFGS: 198 15:05:43 -300.334454 72.5016 BFGS: 199 15:05:43 -300.356939 72.1384 BFGS: 200 15:05:43 -300.414648 71.5124 BFGS: 201 15:05:43 -300.560904 70.4029 BFGS: 202 15:05:43 -300.922468 68.3914 BFGS: 203 15:05:43 -301.770398 64.5925 BFGS: 204 15:05:43 -303.505406 57.8483 BFGS: 205 15:05:43 -305.399898 51.4194 BFGS: 206 15:05:43 -307.591433 45.5072 BFGS: 207 15:05:43 -310.221159 40.2447 BFGS: 208 15:05:43 -313.328727 35.6487 BFGS: 209 15:05:43 -316.854938 31.6563 BFGS: 210 15:05:43 -320.689846 28.1857 BFGS: 211 15:05:43 -324.699955 25.1578 BFGS: 212 15:05:43 -328.424702 22.6937 BFGS: 213 15:05:43 -331.809880 20.6600 BFGS: 214 15:05:43 -334.817910 18.7757 BFGS: 215 15:05:43 -337.257113 17.0036 BFGS: 216 15:05:43 -339.052234 15.1731 BFGS: 217 15:05:43 -340.189823 13.4444 BFGS: 218 15:05:44 -340.953865 11.7374 BFGS: 219 15:05:44 -341.530114 10.2053 BFGS: 220 15:05:44 -341.991098 8.6780 BFGS: 221 15:05:44 -342.378723 7.3816 BFGS: 222 15:05:44 -342.697360 6.0412 BFGS: 223 15:05:44 -342.970328 5.1141 BFGS: 224 15:05:44 -343.189441 3.9648 BFGS: 225 15:05:44 -343.376885 3.3144 BFGS: 226 15:05:44 -343.527800 2.5319 BFGS: 227 15:05:44 -343.654198 2.0371 BFGS: 228 15:05:44 -343.759592 1.5948 BFGS: 229 15:05:44 -343.849890 1.2733 BFGS: 230 15:05:44 -343.927950 1.0329 BFGS: 231 15:05:44 -343.997308 0.8811 BFGS: 232 15:05:44 -344.060977 0.7950 BFGS: 233 15:05:44 -344.121767 0.7677 BFGS: 234 15:05:44 -344.183344 0.8199 BFGS: 235 15:05:44 -344.248105 0.8634 BFGS: 236 15:05:44 -344.317655 0.9371 BFGS: 237 15:05:44 -344.394556 1.0374 BFGS: 238 15:05:44 -344.479238 1.1524 BFGS: 239 15:05:45 -344.573344 1.3009 BFGS: 240 15:05:45 -344.678182 1.4409 BFGS: 241 15:05:45 -344.795056 1.6028 BFGS: 242 15:05:45 -344.924799 1.7835 BFGS: 243 15:05:45 -345.069616 1.9692 BFGS: 244 15:05:45 -345.229122 2.1590 BFGS: 245 15:05:45 -345.403635 2.3647 BFGS: 246 15:05:45 -345.594096 2.5864 BFGS: 247 15:05:45 -345.800500 2.7797 BFGS: 248 15:05:45 -346.023170 2.9802 BFGS: 249 15:05:45 -346.261777 3.1803 BFGS: 250 15:05:45 -346.516629 3.3831 BFGS: 251 15:05:45 -346.787426 3.5858 BFGS: 252 15:05:45 -347.074777 3.7899 BFGS: 253 15:05:45 -347.379399 3.9943 BFGS: 254 15:05:45 -347.697887 4.1804 BFGS: 255 15:05:45 -348.032244 4.3787 BFGS: 256 15:05:45 -348.379206 4.5546 BFGS: 257 15:05:45 -348.741576 4.7802 BFGS: 258 15:05:45 -349.112698 4.9088 BFGS: 259 15:05:45 -349.498923 5.0789 BFGS: 260 15:05:46 -349.889782 5.1866 BFGS: 261 15:05:46 -350.294969 5.3335 BFGS: 262 15:05:46 -350.697516 5.3947 BFGS: 263 15:05:46 -351.122030 5.5663 BFGS: 264 15:05:46 -351.547654 6.7712 BFGS: 265 15:05:46 -351.978634 6.7646 BFGS: 266 15:05:46 -352.405549 6.7590 BFGS: 267 15:05:46 -352.827941 6.7486 BFGS: 268 15:05:46 -353.244528 6.7391 BFGS: 269 15:05:46 -353.654118 6.7043 BFGS: 270 15:05:46 -354.055328 6.6311 BFGS: 271 15:05:46 -354.446423 6.5338 BFGS: 272 15:05:46 -354.825789 6.4099 BFGS: 273 15:05:46 -355.192073 6.2590 BFGS: 274 15:05:46 -355.544085 6.0819 BFGS: 275 15:05:46 -355.880688 5.8790 BFGS: 276 15:05:46 -356.200875 5.6513 BFGS: 277 15:05:46 -356.503745 5.4000 BFGS: 278 15:05:46 -356.788528 5.1432 BFGS: 279 15:05:46 -357.055355 4.8643 BFGS: 280 15:05:47 -357.303714 4.5544 BFGS: 281 15:05:47 -357.532712 4.2249 BFGS: 282 15:05:47 -357.741626 3.8788 BFGS: 283 15:05:47 -357.930483 3.5282 BFGS: 284 15:05:47 -358.099019 3.1550 BFGS: 285 15:05:47 -358.247095 2.7729 BFGS: 286 15:05:47 -358.375600 2.4246 BFGS: 287 15:05:47 -358.484825 2.0434 BFGS: 288 15:05:47 -358.574611 1.6479 BFGS: 289 15:05:47 -358.644314 1.2472 BFGS: 290 15:05:47 -358.694124 0.8401 BFGS: 291 15:05:47 -358.724202 0.4372 BFGS: 292 15:05:47 -358.734627 0.2906 BFGS: 293 15:05:47 -358.734941 0.2305 BFGS: 294 15:05:47 -358.735201 0.1172 BFGS: 295 15:05:47 -358.735241 0.0758 BFGS: 296 15:05:47 -358.735270 0.0217 BFGS: 297 15:05:47 -358.735276 0.0079 BFGS: 298 15:05:47 -358.735277 0.0030 BFGS: 299 15:05:47 -358.735277 0.0007 BFGS: 300 15:05:48 -358.735277 0.0001 BFGS: 301 15:05:48 -358.735277 0.0000 BFGS: 302 15:05:48 -358.735277 0.0000 BFGS: 303 15:05:48 -358.735277 0.0000 BFGS: 304 15:05:48 -358.735277 0.0000 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