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 15:25:50 -215.454429 12.1202 BFGS: 1 15:25:50 -217.178120 11.6448 BFGS: 2 15:25:50 -218.865802 11.4566 BFGS: 3 15:25:50 -220.473808 10.8873 BFGS: 4 15:25:50 -222.053601 10.5828 BFGS: 5 15:25:50 -223.534648 10.0011 BFGS: 6 15:25:50 -224.958805 9.5430 BFGS: 7 15:25:50 -226.285977 8.9247 BFGS: 8 15:25:51 -227.531314 8.3178 BFGS: 9 15:25:51 -228.681957 7.6889 BFGS: 10 15:25:51 -229.723484 6.9115 BFGS: 11 15:25:51 -230.661213 6.1990 BFGS: 12 15:25:51 -231.481143 5.4102 BFGS: 13 15:25:51 -232.183427 4.4680 BFGS: 14 15:25:51 -232.754906 3.6854 BFGS: 15 15:25:51 -233.171782 2.4871 BFGS: 16 15:25:51 -233.421578 2.0384 BFGS: 17 15:25:51 -233.565755 0.9913 BFGS: 18 15:25:51 -233.555052 1.2970 BFGS: 19 15:25:51 -233.582883 0.2637 BFGS: 20 15:25:51 -233.583528 0.2621 BFGS: 21 15:25:51 -233.584578 0.1650 BFGS: 22 15:25:51 -233.587876 0.3688 BFGS: 23 15:25:51 -233.601868 1.5640 BFGS: 24 15:25:51 -233.612073 2.9784 BFGS: 25 15:25:51 -233.683066 2.9782 BFGS: 26 15:25:51 -233.776794 2.7536 BFGS: 27 15:25:51 -233.887062 2.1943 BFGS: 28 15:25:51 -234.003380 2.3583 BFGS: 29 15:25:51 -234.170767 1.9203 BFGS: 30 15:25:51 -234.348125 2.0137 BFGS: 31 15:25:51 -234.544927 2.3515 BFGS: 32 15:25:51 -234.759977 2.6980 BFGS: 33 15:25:51 -234.993957 3.0275 BFGS: 34 15:25:51 -235.247377 3.3460 BFGS: 35 15:25:51 -235.521665 3.6709 BFGS: 36 15:25:51 -235.820150 4.0109 BFGS: 37 15:25:51 -236.136373 4.3387 BFGS: 38 15:25:51 -236.475065 4.6932 BFGS: 39 15:25:51 -236.835062 5.0263 BFGS: 40 15:25:52 -237.219183 5.3694 BFGS: 41 15:25:52 -237.626827 5.7157 BFGS: 42 15:25:52 -238.061449 6.0782 BFGS: 43 15:25:52 -238.520261 6.4432 BFGS: 44 15:25:52 -239.007222 6.8284 BFGS: 45 15:25:52 -239.527054 7.2333 BFGS: 46 15:25:52 -240.078020 7.6358 BFGS: 47 15:25:52 -240.666306 8.0538 BFGS: 48 15:25:52 -241.295573 8.4891 BFGS: 49 15:25:52 -241.971762 8.9455 BFGS: 50 15:25:52 -242.702158 9.4262 BFGS: 51 15:25:52 -243.495627 9.9346 BFGS: 52 15:25:52 -244.363476 10.4948 BFGS: 53 15:25:52 -245.316069 11.0635 BFGS: 54 15:25:52 -246.366719 11.6812 BFGS: 55 15:25:52 -247.526559 12.3005 BFGS: 56 15:25:52 -248.803215 12.9347 BFGS: 57 15:25:52 -250.200685 13.5511 BFGS: 58 15:25:52 -251.713179 14.1126 BFGS: 59 15:25:52 -253.316766 14.5569 BFGS: 60 15:25:52 -254.954105 14.7933 BFGS: 61 15:25:53 -256.497740 14.7029 BFGS: 62 15:25:53 -257.861410 14.3432 BFGS: 63 15:25:53 -259.020980 13.8812 BFGS: 64 15:25:53 -260.010981 13.4390 BFGS: 65 15:25:53 -260.904464 13.0163 BFGS: 66 15:25:53 -261.750342 12.6364 BFGS: 67 15:25:53 -262.577296 12.2776 BFGS: 68 15:25:53 -263.397943 11.9188 BFGS: 69 15:25:53 -264.215804 11.5203 BFGS: 70 15:25:53 -265.032800 11.0902 BFGS: 71 15:25:53 -265.844971 10.6299 BFGS: 72 15:25:53 -266.650730 10.1530 BFGS: 73 15:25:53 -267.447246 9.6724 BFGS: 74 15:25:53 -268.233925 9.2018 BFGS: 75 15:25:53 -269.011335 8.7491 BFGS: 76 15:25:54 -269.781688 8.3036 BFGS: 77 15:25:54 -270.547764 7.9137 BFGS: 78 15:25:54 -271.311453 8.6611 BFGS: 79 15:25:54 -272.074621 9.4282 BFGS: 80 15:25:54 -272.845748 10.3319 BFGS: 81 15:25:54 -273.599307 11.2659 BFGS: 82 15:25:54 -274.357446 12.7189 BFGS: 83 15:25:54 -275.086043 14.1209 BFGS: 84 15:25:54 -275.818648 15.7517 BFGS: 85 15:25:54 -276.538075 17.1991 BFGS: 86 15:25:54 -277.271240 18.8316 BFGS: 87 15:25:54 -278.003878 20.2957 BFGS: 88 15:25:54 -278.756522 21.9416 BFGS: 89 15:25:54 -279.520501 23.5473 BFGS: 90 15:25:54 -280.295425 25.2581 BFGS: 91 15:25:55 -281.073852 26.9662 BFGS: 92 15:25:55 -281.852700 28.7352 BFGS: 93 15:25:55 -282.629522 30.3953 BFGS: 94 15:25:55 -283.402906 32.0209 BFGS: 95 15:25:55 -284.173003 33.4696 BFGS: 96 15:25:55 -284.940976 34.8875 BFGS: 97 15:25:55 -285.707478 36.1589 BFGS: 98 15:25:55 -286.475414 37.3610 BFGS: 99 15:25:55 -287.246102 38.4415 BFGS: 100 15:25:55 -288.025978 39.5028 BFGS: 101 15:25:55 -288.813233 40.3155 BFGS: 102 15:25:55 -289.621533 41.3203 BFGS: 103 15:25:55 -290.445089 41.6779 BFGS: 104 15:25:56 -291.318262 42.9358 BFGS: 105 15:25:56 -292.197074 42.2042 BFGS: 106 15:25:56 -293.169158 44.0243 BFGS: 107 15:25:56 -294.153585 42.8437 BFGS: 108 15:25:56 -295.273512 43.4212 BFGS: 109 15:25:56 -296.508807 43.3879 BFGS: 110 15:25:56 -297.950256 43.9699 BFGS: 111 15:25:56 -299.645475 43.8270 BFGS: 112 15:25:56 -301.738762 43.4369 BFGS: 113 15:25:56 -304.197647 42.6731 BFGS: 114 15:25:56 -307.989527 41.8646 BFGS: 115 15:25:56 -310.476879 41.6137 BFGS: 116 15:25:56 -313.379412 41.1106 BFGS: 117 15:25:56 -316.592354 40.5230 BFGS: 118 15:25:56 -320.248835 39.8076 BFGS: 119 15:25:56 -324.072907 39.1729 BFGS: 120 15:25:56 -328.165983 38.5693 BFGS: 121 15:25:56 -332.568495 37.9859 BFGS: 122 15:25:57 -337.331107 37.4211 BFGS: 123 15:25:57 -342.483112 36.8763 BFGS: 124 15:25:57 -348.046431 36.3387 BFGS: 125 15:25:57 -354.036160 35.7566 BFGS: 126 15:25:57 -360.142551 35.1409 BFGS: 127 15:25:57 -366.282631 34.4853 BFGS: 128 15:25:57 -372.395449 33.6498 BFGS: 129 15:25:57 -378.418327 32.4506 BFGS: 130 15:25:57 -384.293496 30.8301 BFGS: 131 15:25:57 -389.952968 28.6446 BFGS: 132 15:25:57 -395.317269 25.7754 BFGS: 133 15:25:57 -400.316606 22.2366 BFGS: 134 15:25:57 -404.878573 18.0327 BFGS: 135 15:25:57 -408.967585 13.7591 BFGS: 136 15:25:57 -412.576468 14.6301 BFGS: 137 15:25:57 -415.533841 15.3084 BFGS: 138 15:25:57 -417.878253 16.7693 BFGS: 139 15:25:57 -419.789643 17.9028 BFGS: 140 15:25:57 -421.361904 18.5534 BFGS: 141 15:25:57 -422.670184 18.8437 BFGS: 142 15:25:57 -423.786475 18.3024 BFGS: 143 15:25:57 -424.798288 17.4485 BFGS: 144 15:25:57 -425.951446 15.9301 BFGS: 145 15:25:57 -427.084064 16.3006 BFGS: 146 15:25:57 -428.186873 12.5287 BFGS: 147 15:25:58 -428.729160 8.7033 BFGS: 148 15:25:58 -428.939309 6.8195 BFGS: 149 15:25:58 -429.188020 7.2553 BFGS: 150 15:25:58 -429.365716 7.5673 BFGS: 151 15:25:58 -429.593087 7.4398 BFGS: 152 15:25:58 -429.894620 6.8212 BFGS: 153 15:25:58 -430.249963 5.7203 BFGS: 154 15:25:58 -430.648133 4.3470 BFGS: 155 15:25:58 -430.924013 3.1373 BFGS: 156 15:25:58 -430.981101 3.0116 BFGS: 157 15:25:58 -430.989994 3.1496 BFGS: 158 15:25:58 -430.991856 3.1976 BFGS: 159 15:25:58 -430.992944 3.2354 BFGS: 160 15:25:58 -430.993375 3.2333 BFGS: 161 15:25:58 -430.993674 3.2127 BFGS: 162 15:25:58 -430.993735 3.1972 BFGS: 163 15:25:58 -430.993790 3.1634 BFGS: 164 15:25:58 -430.993799 3.1574 BFGS: 165 15:25:58 -430.993841 3.1344 BFGS: 166 15:25:58 -430.993904 3.1135 BFGS: 167 15:25:58 -430.994102 3.0712 BFGS: 168 15:25:58 -430.994579 3.0063 BFGS: 169 15:25:58 -430.995859 2.8918 BFGS: 170 15:25:58 -430.999137 2.6938 BFGS: 171 15:25:59 -431.007500 2.3393 BFGS: 172 15:25:59 -431.027692 1.9371 BFGS: 173 15:25:59 -431.070588 2.0329 BFGS: 174 15:25:59 -431.132644 1.6508 BFGS: 175 15:25:59 -431.186927 0.8268 BFGS: 176 15:25:59 -431.205329 0.3673 BFGS: 177 15:25:59 -431.207317 0.0467 BFGS: 178 15:25:59 -431.207356 0.0071 BFGS: 179 15:25:59 -431.207357 0.0022 BFGS: 180 15:25:59 -431.207357 0.0002 BFGS: 181 15:25:59 -431.207357 0.0000 BFGS: 182 15:25:59 -431.207357 0.0000 BFGS: 183 15:25:59 -431.207357 0.0000 BFGS: 184 15:25:59 -431.207357 0.0000 BFGS: 185 15:25:59 -431.207357 0.0000 BFGS: 186 15:25:59 -431.207357 0.0000 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