element(s): ['C', 'Si'] AFLOW prototype label: AB_hP16_186_a3b_a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0944', '6.5432717', '0.093915855', '8.6112634e-05', '0.84410353', '0.21875375', '0.46888551', '0.12501023', '0.75009154', '0.37515347'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3915855e-02] [3.3333333e-01 6.6666667e-01 3.4410353e-01] [3.3333333e-01 6.6666667e-01 7.1875375e-01] [3.3333333e-01 6.6666667e-01 9.6888551e-01] [0.0000000e+00 0.0000000e+00 8.6112634e-05] [3.3333333e-01 6.6666667e-01 6.2501023e-01] [3.3333333e-01 6.6666667e-01 2.5009154e-01] [3.3333333e-01 6.6666667e-01 8.7515347e-01]] spacegroup = 186 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 20.2475]] ========================================= Step Time Energy fmax BFGS: 0 11:39:51 -215.454429 12.120213 BFGS: 1 11:39:51 -217.178120 11.644823 BFGS: 2 11:39:51 -218.865802 11.456597 BFGS: 3 11:39:51 -220.473808 10.887345 BFGS: 4 11:39:51 -222.053601 10.582848 BFGS: 5 11:39:52 -223.534648 10.001148 BFGS: 6 11:39:52 -224.958805 9.542968 BFGS: 7 11:39:52 -226.285977 8.924718 BFGS: 8 11:39:52 -227.531314 8.317847 BFGS: 9 11:39:52 -228.681957 7.688900 BFGS: 10 11:39:52 -229.723484 6.911468 BFGS: 11 11:39:52 -230.661213 6.199037 BFGS: 12 11:39:52 -231.481143 5.410247 BFGS: 13 11:39:52 -232.183427 4.468047 BFGS: 14 11:39:52 -232.754906 3.685401 BFGS: 15 11:39:52 -233.171782 2.487068 BFGS: 16 11:39:52 -233.421578 2.038447 BFGS: 17 11:39:53 -233.565755 0.991255 BFGS: 18 11:39:53 -233.555052 1.296963 BFGS: 19 11:39:53 -233.582883 0.263702 BFGS: 20 11:39:53 -233.583528 0.262083 BFGS: 21 11:39:53 -233.584578 0.164957 BFGS: 22 11:39:53 -233.587876 0.368800 BFGS: 23 11:39:53 -233.601868 1.563951 BFGS: 24 11:39:53 -233.612073 2.978357 BFGS: 25 11:39:53 -233.683066 2.978171 BFGS: 26 11:39:53 -233.776794 2.753621 BFGS: 27 11:39:53 -233.887062 2.194270 BFGS: 28 11:39:53 -234.003380 2.358321 BFGS: 29 11:39:53 -234.170767 1.920283 BFGS: 30 11:39:54 -234.348125 2.013696 BFGS: 31 11:39:54 -234.544927 2.351460 BFGS: 32 11:39:54 -234.759977 2.698046 BFGS: 33 11:39:54 -234.993957 3.027542 BFGS: 34 11:39:54 -235.247377 3.345967 BFGS: 35 11:39:54 -235.521665 3.670941 BFGS: 36 11:39:54 -235.820150 4.010941 BFGS: 37 11:39:54 -236.136373 4.338728 BFGS: 38 11:39:54 -236.475065 4.693224 BFGS: 39 11:39:54 -236.835062 5.026322 BFGS: 40 11:39:54 -237.219183 5.369351 BFGS: 41 11:39:54 -237.626827 5.715693 BFGS: 42 11:39:54 -238.061449 6.078194 BFGS: 43 11:39:54 -238.520261 6.443217 BFGS: 44 11:39:54 -239.007222 6.828350 BFGS: 45 11:39:54 -239.527054 7.233304 BFGS: 46 11:39:55 -240.078020 7.635771 BFGS: 47 11:39:55 -240.666306 8.053781 BFGS: 48 11:39:55 -241.295573 8.489120 BFGS: 49 11:39:55 -241.971762 8.945488 BFGS: 50 11:39:55 -242.702158 9.426221 BFGS: 51 11:39:55 -243.495627 9.934572 BFGS: 52 11:39:55 -244.363476 10.494845 BFGS: 53 11:39:55 -245.316069 11.063498 BFGS: 54 11:39:55 -246.366719 11.681174 BFGS: 55 11:39:55 -247.526559 12.300549 BFGS: 56 11:39:55 -248.803215 12.934713 BFGS: 57 11:39:55 -250.200685 13.551145 BFGS: 58 11:39:55 -251.713179 14.112591 BFGS: 59 11:39:55 -253.316766 14.556854 BFGS: 60 11:39:55 -254.954105 14.793256 BFGS: 61 11:39:55 -256.497740 14.702920 BFGS: 62 11:39:55 -257.861410 14.343170 BFGS: 63 11:39:56 -259.020980 13.881200 BFGS: 64 11:39:56 -260.010981 13.439021 BFGS: 65 11:39:56 -260.904464 13.016340 BFGS: 66 11:39:56 -261.750342 12.636425 BFGS: 67 11:39:56 -262.577296 12.277628 BFGS: 68 11:39:56 -263.397943 11.918766 BFGS: 69 11:39:56 -264.215804 11.520313 BFGS: 70 11:39:56 -265.032800 11.090152 BFGS: 71 11:39:56 -265.844971 10.629857 BFGS: 72 11:39:56 -266.650730 10.152961 BFGS: 73 11:39:56 -267.447246 9.672430 BFGS: 74 11:39:56 -268.233925 9.201760 BFGS: 75 11:39:56 -269.011335 8.749140 BFGS: 76 11:39:56 -269.781688 8.303585 BFGS: 77 11:39:56 -270.547764 7.913689 BFGS: 78 11:39:56 -271.311453 8.661111 BFGS: 79 11:39:56 -272.074621 9.428198 BFGS: 80 11:39:56 -272.845748 10.331899 BFGS: 81 11:39:56 -273.599307 11.265917 BFGS: 82 11:39:56 -274.357446 12.718916 BFGS: 83 11:39:56 -275.086043 14.120858 BFGS: 84 11:39:56 -275.818648 15.751672 BFGS: 85 11:39:57 -276.538075 17.199112 BFGS: 86 11:39:57 -277.271240 18.831649 BFGS: 87 11:39:57 -278.003878 20.295742 BFGS: 88 11:39:57 -278.756522 21.941593 BFGS: 89 11:39:57 -279.520501 23.547319 BFGS: 90 11:39:57 -280.295425 25.258054 BFGS: 91 11:39:57 -281.073852 26.966236 BFGS: 92 11:39:57 -281.852700 28.735151 BFGS: 93 11:39:57 -282.629522 30.395340 BFGS: 94 11:39:57 -283.402906 32.020860 BFGS: 95 11:39:57 -284.173003 33.469586 BFGS: 96 11:39:57 -284.940976 34.887471 BFGS: 97 11:39:57 -285.707478 36.158939 BFGS: 98 11:39:57 -286.475414 37.360987 BFGS: 99 11:39:57 -287.246102 38.441503 BFGS: 100 11:39:57 -288.025978 39.502769 BFGS: 101 11:39:57 -288.813233 40.315530 BFGS: 102 11:39:57 -289.621533 41.320318 BFGS: 103 11:39:57 -290.445089 41.677853 BFGS: 104 11:39:57 -291.318262 42.935757 BFGS: 105 11:39:57 -292.197074 42.204179 BFGS: 106 11:39:57 -293.169158 44.024284 BFGS: 107 11:39:57 -294.153585 42.843747 BFGS: 108 11:39:57 -295.273512 43.421203 BFGS: 109 11:39:57 -296.508807 43.387862 BFGS: 110 11:39:57 -297.950256 43.969864 BFGS: 111 11:39:57 -299.645475 43.826983 BFGS: 112 11:39:58 -301.738762 43.436939 BFGS: 113 11:39:58 -304.197647 42.673122 BFGS: 114 11:39:58 -307.989527 41.864629 BFGS: 115 11:39:58 -310.476879 41.613664 BFGS: 116 11:39:58 -313.379412 41.110591 BFGS: 117 11:39:58 -316.592354 40.522993 BFGS: 118 11:39:58 -320.248835 39.807562 BFGS: 119 11:39:58 -324.072907 39.172882 BFGS: 120 11:39:58 -328.165983 38.569257 BFGS: 121 11:39:58 -332.568494 37.985917 BFGS: 122 11:39:58 -337.331106 37.421093 BFGS: 123 11:39:58 -342.483111 36.876298 BFGS: 124 11:39:58 -348.046431 36.338711 BFGS: 125 11:39:58 -354.036159 35.756649 BFGS: 126 11:39:58 -360.142550 35.140906 BFGS: 127 11:39:58 -366.282630 34.485317 BFGS: 128 11:39:58 -372.395448 33.649773 BFGS: 129 11:39:58 -378.418327 32.450606 BFGS: 130 11:39:58 -384.293495 30.830091 BFGS: 131 11:39:58 -389.952968 28.644574 BFGS: 132 11:39:58 -395.317268 25.775418 BFGS: 133 11:39:58 -400.316606 22.236623 BFGS: 134 11:39:58 -404.878573 18.032730 BFGS: 135 11:39:58 -408.967585 13.759129 BFGS: 136 11:39:58 -412.576468 14.630058 BFGS: 137 11:39:59 -415.533841 15.308402 BFGS: 138 11:39:59 -417.878253 16.769289 BFGS: 139 11:39:59 -419.789643 17.902807 BFGS: 140 11:39:59 -421.361904 18.553358 BFGS: 141 11:39:59 -422.670185 18.843684 BFGS: 142 11:39:59 -423.786475 18.302436 BFGS: 143 11:39:59 -424.798289 17.448535 BFGS: 144 11:39:59 -425.951447 15.930127 BFGS: 145 11:39:59 -427.084065 16.300580 BFGS: 146 11:39:59 -428.186873 12.528740 BFGS: 147 11:39:59 -428.729160 8.703263 BFGS: 148 11:39:59 -428.939309 6.819451 BFGS: 149 11:39:59 -429.188019 7.255269 BFGS: 150 11:39:59 -429.365715 7.567317 BFGS: 151 11:39:59 -429.593086 7.439779 BFGS: 152 11:39:59 -429.894619 6.821192 BFGS: 153 11:39:59 -430.249963 5.720279 BFGS: 154 11:39:59 -430.648132 4.346977 BFGS: 155 11:39:59 -430.924013 3.137272 BFGS: 156 11:39:59 -430.981101 3.011596 BFGS: 157 11:39:59 -430.989994 3.149574 BFGS: 158 11:39:59 -430.991856 3.197564 BFGS: 159 11:39:59 -430.992944 3.235405 BFGS: 160 11:39:59 -430.993375 3.233310 BFGS: 161 11:40:00 -430.993674 3.212673 BFGS: 162 11:40:00 -430.993735 3.197153 BFGS: 163 11:40:00 -430.993790 3.163389 BFGS: 164 11:40:00 -430.993798 3.157415 BFGS: 165 11:40:00 -430.993841 3.134448 BFGS: 166 11:40:00 -430.993903 3.113476 BFGS: 167 11:40:00 -430.994102 3.071220 BFGS: 168 11:40:00 -430.994579 3.006298 BFGS: 169 11:40:00 -430.995859 2.891801 BFGS: 170 11:40:00 -430.999137 2.693795 BFGS: 171 11:40:00 -431.007501 2.339255 BFGS: 172 11:40:00 -431.027693 1.937055 BFGS: 173 11:40:00 -431.070591 2.032884 BFGS: 174 11:40:00 -431.132647 1.650717 BFGS: 175 11:40:00 -431.186928 0.826808 BFGS: 176 11:40:00 -431.205329 0.367293 BFGS: 177 11:40:00 -431.207318 0.046720 BFGS: 178 11:40:00 -431.207356 0.007145 BFGS: 179 11:40:00 -431.207357 0.002228 BFGS: 180 11:40:00 -431.207357 0.000222 BFGS: 181 11:40:00 -431.207357 0.000021 BFGS: 182 11:40:00 -431.207357 0.000005 BFGS: 183 11:40:00 -431.207357 0.000000 BFGS: 184 11:40:00 -431.207357 0.000000 BFGS: 185 11:40:01 -431.207357 0.000000 BFGS: 186 11:40:01 -431.207357 0.000000 Minimization converged after 186 steps. Maximum force component: 1.686006406432768e-08 eV/Angstrom Maximum stress component: 4.727374041011514e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.93141084e-31 2.44908533e-30 1.26091022e-01] [2.61314294e-30 7.34725598e-30 6.26091022e-01] [3.33333333e-01 6.66666667e-01 4.19372583e-01] [6.66666667e-01 3.33333333e-01 9.19372583e-01] [3.33333333e-01 6.66666667e-01 7.19113713e-01] [6.66666667e-01 3.33333333e-01 2.19113713e-01] [3.33333333e-01 6.66666667e-01 2.29166366e-02] [6.66666667e-01 3.33333333e-01 5.22916637e-01] [0.00000000e+00 2.29601749e-31 9.70382306e-01] [3.26019761e-30 6.12271332e-30 4.70382306e-01] [3.33333333e-01 6.66666667e-01 5.71279833e-01] [6.66666667e-01 3.33333333e-01 7.12798333e-02] [3.33333333e-01 6.66666667e-01 1.80572607e-01] [6.66666667e-01 3.33333333e-01 6.80572607e-01] [3.33333333e-01 6.66666667e-01 8.66271299e-01] [6.66666667e-01 3.33333333e-01 3.66271299e-01]] cellpar = Cell([[2.9754720324239265, -2.081444590561735e-17, 4.295617812563455e-16], [-1.4877360162119633, 2.5768343683292323, 5.278002650616933e-15], [2.7320088118847873e-15, 3.759993143503283e-14, 11.973260153956696]]) forces = [[ 5.86571695e-25 8.07279703e-24 2.57068645e-09] [ 5.86571695e-25 8.07279703e-24 2.57068645e-09] [ 2.24958282e-24 3.09602331e-23 9.85893248e-09] [ 2.24957186e-24 3.09602521e-23 9.85893248e-09] [-3.84706258e-24 -5.29460798e-23 -1.68600641e-08] [-3.84700311e-24 -5.29460961e-23 -1.68600641e-08] [-1.58624371e-26 -2.17966044e-25 -6.94087475e-11] [-1.58154924e-26 -2.18003989e-25 -6.94087475e-11] [-1.18047344e-24 -1.62470331e-23 -5.17366892e-09] [-1.18053447e-24 -1.62469816e-23 -5.17366892e-09] [-2.19082038e-24 -3.01517385e-23 -9.60149285e-09] [-2.19089451e-24 -3.01517835e-23 -9.60149285e-09] [ 6.29691624e-25 8.66863132e-24 2.76039014e-09] [ 6.29929477e-25 8.66847954e-24 2.76039014e-09] [ 3.76824123e-24 5.18613305e-23 1.65146366e-08] [ 3.76824123e-24 5.18613305e-23 1.65146366e-08]] stress = [-4.72737404e-10 -4.72737404e-10 -5.06706236e-11 1.62102612e-24 6.58754085e-26 7.04121051e-25] energy per atom = -26.950459804321554 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0