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 12:36:55 -215.454429 12.120213 BFGS: 1 12:36:55 -217.178120 11.644823 BFGS: 2 12:36:55 -218.865802 11.456597 BFGS: 3 12:36:56 -220.473808 10.887345 BFGS: 4 12:36:56 -222.053601 10.582848 BFGS: 5 12:36:56 -223.534648 10.001148 BFGS: 6 12:36:57 -224.958805 9.542968 BFGS: 7 12:36:57 -226.285977 8.924718 BFGS: 8 12:36:58 -227.531314 8.317847 BFGS: 9 12:36:58 -228.681957 7.688900 BFGS: 10 12:36:58 -229.723484 6.911468 BFGS: 11 12:36:59 -230.661213 6.199037 BFGS: 12 12:36:59 -231.481143 5.410247 BFGS: 13 12:36:59 -232.183427 4.468047 BFGS: 14 12:37:00 -232.754906 3.685401 BFGS: 15 12:37:00 -233.171782 2.487068 BFGS: 16 12:37:01 -233.421578 2.038447 BFGS: 17 12:37:01 -233.565755 0.991255 BFGS: 18 12:37:01 -233.555052 1.296963 BFGS: 19 12:37:02 -233.582883 0.263702 BFGS: 20 12:37:02 -233.583528 0.262083 BFGS: 21 12:37:03 -233.584578 0.164957 BFGS: 22 12:37:03 -233.587876 0.368800 BFGS: 23 12:37:03 -233.601868 1.563951 BFGS: 24 12:37:04 -233.612073 2.978357 BFGS: 25 12:37:04 -233.683066 2.978171 BFGS: 26 12:37:05 -233.776794 2.753621 BFGS: 27 12:37:05 -233.887062 2.194270 BFGS: 28 12:37:06 -234.003380 2.358321 BFGS: 29 12:37:06 -234.170767 1.920283 BFGS: 30 12:37:06 -234.348125 2.013696 BFGS: 31 12:37:07 -234.544927 2.351460 BFGS: 32 12:37:07 -234.759977 2.698046 BFGS: 33 12:37:07 -234.993957 3.027542 BFGS: 34 12:37:08 -235.247377 3.345967 BFGS: 35 12:37:08 -235.521665 3.670941 BFGS: 36 12:37:08 -235.820150 4.010941 BFGS: 37 12:37:09 -236.136373 4.338728 BFGS: 38 12:37:09 -236.475065 4.693224 BFGS: 39 12:37:10 -236.835062 5.026322 BFGS: 40 12:37:10 -237.219183 5.369351 BFGS: 41 12:37:10 -237.626827 5.715693 BFGS: 42 12:37:11 -238.061449 6.078194 BFGS: 43 12:37:11 -238.520261 6.443217 BFGS: 44 12:37:11 -239.007222 6.828350 BFGS: 45 12:37:12 -239.527054 7.233304 BFGS: 46 12:37:12 -240.078020 7.635771 BFGS: 47 12:37:12 -240.666306 8.053781 BFGS: 48 12:37:13 -241.295573 8.489120 BFGS: 49 12:37:13 -241.971762 8.945488 BFGS: 50 12:37:14 -242.702158 9.426221 BFGS: 51 12:37:14 -243.495627 9.934572 BFGS: 52 12:37:14 -244.363476 10.494845 BFGS: 53 12:37:15 -245.316069 11.063498 BFGS: 54 12:37:15 -246.366719 11.681174 BFGS: 55 12:37:16 -247.526559 12.300549 BFGS: 56 12:37:16 -248.803215 12.934713 BFGS: 57 12:37:16 -250.200685 13.551145 BFGS: 58 12:37:17 -251.713179 14.112591 BFGS: 59 12:37:17 -253.316766 14.556854 BFGS: 60 12:37:18 -254.954105 14.793256 BFGS: 61 12:37:18 -256.497740 14.702920 BFGS: 62 12:37:18 -257.861410 14.343170 BFGS: 63 12:37:19 -259.020980 13.881200 BFGS: 64 12:37:19 -260.010981 13.439021 BFGS: 65 12:37:20 -260.904464 13.016340 BFGS: 66 12:37:20 -261.750342 12.636425 BFGS: 67 12:37:20 -262.577296 12.277628 BFGS: 68 12:37:21 -263.397943 11.918766 BFGS: 69 12:37:21 -264.215804 11.520313 BFGS: 70 12:37:22 -265.032800 11.090152 BFGS: 71 12:37:22 -265.844971 10.629857 BFGS: 72 12:37:22 -266.650730 10.152961 BFGS: 73 12:37:23 -267.447246 9.672430 BFGS: 74 12:37:23 -268.233925 9.201760 BFGS: 75 12:37:24 -269.011335 8.749140 BFGS: 76 12:37:24 -269.781688 8.303585 BFGS: 77 12:37:24 -270.547764 7.913689 BFGS: 78 12:37:25 -271.311453 8.661111 BFGS: 79 12:37:25 -272.074621 9.428198 BFGS: 80 12:37:26 -272.845748 10.331899 BFGS: 81 12:37:26 -273.599307 11.265917 BFGS: 82 12:37:26 -274.357446 12.718916 BFGS: 83 12:37:27 -275.086043 14.120858 BFGS: 84 12:37:27 -275.818648 15.751672 BFGS: 85 12:37:28 -276.538075 17.199112 BFGS: 86 12:37:28 -277.271240 18.831649 BFGS: 87 12:37:28 -278.003878 20.295742 BFGS: 88 12:37:29 -278.756522 21.941593 BFGS: 89 12:37:29 -279.520501 23.547319 BFGS: 90 12:37:30 -280.295425 25.258054 BFGS: 91 12:37:30 -281.073852 26.966236 BFGS: 92 12:37:31 -281.852700 28.735151 BFGS: 93 12:37:31 -282.629522 30.395340 BFGS: 94 12:37:31 -283.402906 32.020860 BFGS: 95 12:37:32 -284.173003 33.469586 BFGS: 96 12:37:32 -284.940976 34.887471 BFGS: 97 12:37:33 -285.707478 36.158939 BFGS: 98 12:37:33 -286.475414 37.360987 BFGS: 99 12:37:34 -287.246102 38.441503 BFGS: 100 12:37:34 -288.025978 39.502769 BFGS: 101 12:37:34 -288.813233 40.315530 BFGS: 102 12:37:35 -289.621533 41.320318 BFGS: 103 12:37:35 -290.445089 41.677853 BFGS: 104 12:37:36 -291.318262 42.935757 BFGS: 105 12:37:36 -292.197074 42.204179 BFGS: 106 12:37:37 -293.169158 44.024284 BFGS: 107 12:37:37 -294.153585 42.843747 BFGS: 108 12:37:37 -295.273512 43.421203 BFGS: 109 12:37:38 -296.508807 43.387862 BFGS: 110 12:37:38 -297.950256 43.969864 BFGS: 111 12:37:39 -299.645475 43.826983 BFGS: 112 12:37:39 -301.738762 43.436939 BFGS: 113 12:37:40 -304.197647 42.673122 BFGS: 114 12:37:40 -307.989527 41.864629 BFGS: 115 12:37:41 -310.476879 41.613664 BFGS: 116 12:37:41 -313.379412 41.110591 BFGS: 117 12:37:41 -316.592354 40.522993 BFGS: 118 12:37:42 -320.248835 39.807562 BFGS: 119 12:37:42 -324.072907 39.172882 BFGS: 120 12:37:43 -328.165983 38.569257 BFGS: 121 12:37:43 -332.568495 37.985917 BFGS: 122 12:37:44 -337.331107 37.421093 BFGS: 123 12:37:44 -342.483112 36.876298 BFGS: 124 12:37:45 -348.046431 36.338711 BFGS: 125 12:37:45 -354.036160 35.756649 BFGS: 126 12:37:46 -360.142551 35.140906 BFGS: 127 12:37:46 -366.282631 34.485317 BFGS: 128 12:37:47 -372.395449 33.649773 BFGS: 129 12:37:47 -378.418327 32.450606 BFGS: 130 12:37:47 -384.293496 30.830091 BFGS: 131 12:37:48 -389.952968 28.644573 BFGS: 132 12:37:48 -395.317269 25.775418 BFGS: 133 12:37:49 -400.316606 22.236623 BFGS: 134 12:37:49 -404.878573 18.032730 BFGS: 135 12:37:50 -408.967585 13.759129 BFGS: 136 12:37:50 -412.576468 14.630058 BFGS: 137 12:37:51 -415.533841 15.308403 BFGS: 138 12:37:51 -417.878253 16.769289 BFGS: 139 12:37:52 -419.789643 17.902807 BFGS: 140 12:37:52 -421.361904 18.553358 BFGS: 141 12:37:53 -422.670184 18.843684 BFGS: 142 12:37:53 -423.786475 18.302435 BFGS: 143 12:37:54 -424.798288 17.448535 BFGS: 144 12:37:54 -425.951446 15.930128 BFGS: 145 12:37:55 -427.084064 16.300581 BFGS: 146 12:37:55 -428.186873 12.528743 BFGS: 147 12:37:55 -428.729160 8.703261 BFGS: 148 12:37:56 -428.939309 6.819450 BFGS: 149 12:37:56 -429.188020 7.255270 BFGS: 150 12:37:57 -429.365716 7.567317 BFGS: 151 12:37:57 -429.593087 7.439779 BFGS: 152 12:37:58 -429.894620 6.821192 BFGS: 153 12:37:58 -430.249963 5.720277 BFGS: 154 12:37:59 -430.648133 4.346975 BFGS: 155 12:37:59 -430.924013 3.137270 BFGS: 156 12:38:00 -430.981101 3.011595 BFGS: 157 12:38:00 -430.989994 3.149574 BFGS: 158 12:38:01 -430.991856 3.197563 BFGS: 159 12:38:01 -430.992944 3.235404 BFGS: 160 12:38:02 -430.993375 3.233310 BFGS: 161 12:38:02 -430.993674 3.212673 BFGS: 162 12:38:03 -430.993735 3.197152 BFGS: 163 12:38:03 -430.993790 3.163389 BFGS: 164 12:38:03 -430.993799 3.157415 BFGS: 165 12:38:04 -430.993841 3.134448 BFGS: 166 12:38:04 -430.993904 3.113477 BFGS: 167 12:38:05 -430.994102 3.071222 BFGS: 168 12:38:05 -430.994579 3.006302 BFGS: 169 12:38:06 -430.995859 2.891808 BFGS: 170 12:38:06 -430.999137 2.693808 BFGS: 171 12:38:07 -431.007500 2.339279 BFGS: 172 12:38:07 -431.027692 1.937050 BFGS: 173 12:38:08 -431.070588 2.032893 BFGS: 174 12:38:08 -431.132644 1.650756 BFGS: 175 12:38:09 -431.186927 0.826813 BFGS: 176 12:38:09 -431.205329 0.367317 BFGS: 177 12:38:10 -431.207317 0.046726 BFGS: 178 12:38:10 -431.207356 0.007145 BFGS: 179 12:38:10 -431.207357 0.002228 BFGS: 180 12:38:11 -431.207357 0.000222 BFGS: 181 12:38:11 -431.207357 0.000021 BFGS: 182 12:38:12 -431.207357 0.000005 BFGS: 183 12:38:12 -431.207357 0.000000 BFGS: 184 12:38:13 -431.207357 0.000000 BFGS: 185 12:38:13 -431.207357 0.000000 BFGS: 186 12:38:13 -431.207357 0.000000 Minimization converged after 186 steps. Maximum force component: 1.6861648785776794e-08 eV/Angstrom Maximum stress component: 4.72794378540683e-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 = [[2.17215270e-30 3.97976366e-30 1.26091022e-01] [1.01119944e-29 1.83681400e-29 6.26091022e-01] [3.33333333e-01 6.66666667e-01 4.19372584e-01] [6.66666667e-01 3.33333333e-01 9.19372584e-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 2.29166368e-02] [6.66666667e-01 3.33333333e-01 5.22916637e-01] [0.00000000e+00 0.00000000e+00 9.70382306e-01] [0.00000000e+00 0.00000000e+00 4.70382306e-01] [3.33333333e-01 6.66666667e-01 5.71279833e-01] [6.66666667e-01 3.33333333e-01 7.12798335e-02] [3.33333333e-01 6.66666667e-01 1.80572608e-01] [6.66666667e-01 3.33333333e-01 6.80572608e-01] [3.33333333e-01 6.66666667e-01 8.66271299e-01] [6.66666667e-01 3.33333333e-01 3.66271299e-01]] cellpar = Cell([[2.9754720324239208, 8.615884779443894e-18, -3.664248438643111e-16], [-1.4877360162119604, 2.5768343683292323, -5.337902595629525e-15], [-2.512393255736645e-15, -3.8239061115642466e-14, 11.973260153956703]]) forces = [[-5.39556645e-25 -8.21171159e-24 2.57121962e-09] [-5.39523784e-25 -8.21172515e-24 2.57121962e-09] [-2.06878755e-24 -3.14863310e-23 9.85887941e-09] [-2.06867176e-24 -3.14863744e-23 9.85887941e-09] [ 3.53812306e-24 5.38511433e-23 -1.68616488e-08] [ 3.53815749e-24 5.38511270e-23 -1.68616488e-08] [ 1.45552000e-26 2.21532668e-25 -6.93654131e-11] [ 1.45536352e-26 2.21529958e-25 -6.93654131e-11] [ 1.08579265e-24 1.65260585e-23 -5.17456921e-09] [ 1.08584898e-24 1.65260477e-23 -5.17456921e-09] [ 2.01467875e-24 3.06647343e-23 -9.60161080e-09] [ 2.01480354e-24 3.06646917e-23 -9.60161080e-09] [-5.79150261e-25 -8.81578514e-24 2.76034262e-09] [-5.79162779e-25 -8.81572009e-24 2.76034262e-09] [-3.46578424e-24 -5.27496251e-23 1.65167560e-08] [-3.46575295e-24 -5.27496468e-23 1.65167560e-08]] stress = [-4.72794379e-10 -4.72794379e-10 -5.07125970e-11 -1.64033280e-24 -6.78507795e-26 1.41754685e-25] energy per atom = -26.950459804321532 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0