element(s): ['Au', 'Cd'] AFLOW prototype label: AB3_hP24_185_c_ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3034', '1.0382735', '0.33209138', '0.69930315', '0.32855788', '0.25075418', '0.2921133', '0.57914792', '0.37011597', '0.9222234'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'Cd', 'Cd', 'Cd', 'Cd'] representative atom coordinates = [[0.32855788 0. 0.75075418] [0. 0. 0.33209138] [0.33333333 0.66666667 0.19930315] [0.2921133 0. 0.07914792] [0.37011597 0. 0.4222234 ]] spacegroup = 185 cell = [[8.3034, 0, 0], [-4.1517, 7.1909553377837, 0], [0, 0, 8.6212]] ========================================= Step Time Energy fmax BFGS: 0 09:05:32 -26.879417 1.3218 BFGS: 1 09:05:32 -26.959699 1.3208 BFGS: 2 09:05:32 -27.171096 1.3158 BFGS: 3 09:05:33 -27.380744 1.3095 BFGS: 4 09:05:33 -27.588423 1.3021 BFGS: 5 09:05:33 -27.793957 1.2930 BFGS: 6 09:05:33 -27.997181 1.2826 BFGS: 7 09:05:33 -28.198067 1.2715 BFGS: 8 09:05:34 -28.396719 1.2588 BFGS: 9 09:05:34 -28.592630 1.2446 BFGS: 10 09:05:34 -28.785731 1.2288 BFGS: 11 09:05:34 -28.975903 1.2181 BFGS: 12 09:05:34 -29.163424 1.2239 BFGS: 13 09:05:34 -29.348356 1.2181 BFGS: 14 09:05:34 -29.530212 1.2110 BFGS: 15 09:05:34 -29.708939 1.2019 BFGS: 16 09:05:34 -29.884491 1.1911 BFGS: 17 09:05:34 -30.056852 1.1786 BFGS: 18 09:05:34 -30.226103 1.1659 BFGS: 19 09:05:34 -30.392266 1.1505 BFGS: 20 09:05:34 -30.555354 1.1331 BFGS: 21 09:05:34 -30.715435 1.1147 BFGS: 22 09:05:34 -30.872516 1.0937 BFGS: 23 09:05:34 -31.026672 1.0711 BFGS: 24 09:05:34 -31.178007 1.0467 BFGS: 25 09:05:34 -31.326687 1.0216 BFGS: 26 09:05:34 -31.472855 0.9945 BFGS: 27 09:05:34 -31.616613 0.9651 BFGS: 28 09:05:34 -31.758065 0.9342 BFGS: 29 09:05:35 -31.897335 0.9015 BFGS: 30 09:05:35 -32.034553 0.8672 BFGS: 31 09:05:35 -32.169840 0.8748 BFGS: 32 09:05:35 -32.303365 0.8991 BFGS: 33 09:05:35 -32.435199 0.9222 BFGS: 34 09:05:35 -32.565424 0.9447 BFGS: 35 09:05:35 -32.694082 0.9666 BFGS: 36 09:05:35 -32.821257 0.9879 BFGS: 37 09:05:35 -32.947025 1.0085 BFGS: 38 09:05:35 -33.071427 1.0284 BFGS: 39 09:05:35 -33.194510 1.0476 BFGS: 40 09:05:35 -33.316376 1.0659 BFGS: 41 09:05:35 -33.437026 1.0833 BFGS: 42 09:05:35 -33.556554 1.0997 BFGS: 43 09:05:35 -33.675035 1.1151 BFGS: 44 09:05:35 -33.792609 1.1294 BFGS: 45 09:05:35 -33.909350 1.1424 BFGS: 46 09:05:35 -34.025348 1.1542 BFGS: 47 09:05:35 -34.140800 1.1646 BFGS: 48 09:05:36 -34.255846 1.1736 BFGS: 49 09:05:36 -34.370618 1.1811 BFGS: 50 09:05:36 -34.485298 1.1870 BFGS: 51 09:05:36 -34.600779 1.1911 BFGS: 52 09:05:36 -34.715780 1.1941 BFGS: 53 09:05:36 -34.831132 1.1950 BFGS: 54 09:05:36 -34.947139 1.1939 BFGS: 55 09:05:36 -35.063951 1.1905 BFGS: 56 09:05:36 -35.181748 1.1847 BFGS: 57 09:05:36 -35.300661 1.1763 BFGS: 58 09:05:36 -35.420893 1.1651 BFGS: 59 09:05:36 -35.542663 1.1506 BFGS: 60 09:05:36 -35.666217 1.1643 BFGS: 61 09:05:36 -35.791882 1.2548 BFGS: 62 09:05:37 -35.919892 1.3430 BFGS: 63 09:05:37 -36.050791 1.4280 BFGS: 64 09:05:37 -36.185423 1.5073 BFGS: 65 09:05:37 -36.324163 1.5813 BFGS: 66 09:05:37 -36.469020 1.6479 BFGS: 67 09:05:37 -36.620379 1.7030 BFGS: 68 09:05:37 -36.769501 1.7393 BFGS: 69 09:05:37 -36.919317 1.7546 BFGS: 70 09:05:37 -37.073885 1.7458 BFGS: 71 09:05:37 -37.238670 1.7100 BFGS: 72 09:05:37 -37.421414 1.6388 BFGS: 73 09:05:37 -37.632690 1.5249 BFGS: 74 09:05:37 -37.872722 1.3670 BFGS: 75 09:05:37 -38.069563 1.2470 BFGS: 76 09:05:38 -38.250293 1.2345 BFGS: 77 09:05:38 -38.424552 1.2289 BFGS: 78 09:05:38 -38.596721 1.2311 BFGS: 79 09:05:38 -38.769832 1.2422 BFGS: 80 09:05:38 -38.946331 1.2624 BFGS: 81 09:05:38 -39.128323 1.2919 BFGS: 82 09:05:38 -39.317321 1.3303 BFGS: 83 09:05:38 -39.513718 1.4176 BFGS: 84 09:05:38 -39.715561 1.5256 BFGS: 85 09:05:38 -39.931516 1.6169 BFGS: 86 09:05:38 -40.169609 1.6959 BFGS: 87 09:05:38 -40.434852 1.7588 BFGS: 88 09:05:38 -40.725856 1.7978 BFGS: 89 09:05:38 -41.030350 1.8024 BFGS: 90 09:05:38 -41.328186 1.7547 BFGS: 91 09:05:38 -41.607217 1.6122 BFGS: 92 09:05:38 -41.855589 1.3797 BFGS: 93 09:05:38 -42.062417 1.0455 BFGS: 94 09:05:38 -42.223119 0.6774 BFGS: 95 09:05:38 -42.341495 0.6348 BFGS: 96 09:05:39 -42.430609 0.6114 BFGS: 97 09:05:39 -42.507535 0.5855 BFGS: 98 09:05:39 -42.583472 0.5592 BFGS: 99 09:05:39 -42.662623 0.5847 BFGS: 100 09:05:39 -42.741968 0.6096 BFGS: 101 09:05:39 -42.825814 0.7302 BFGS: 102 09:05:39 -42.911032 0.8101 BFGS: 103 09:05:39 -43.004099 0.8612 BFGS: 104 09:05:39 -43.104460 0.8825 BFGS: 105 09:05:39 -43.207193 0.8788 BFGS: 106 09:05:39 -43.312265 0.8540 BFGS: 107 09:05:39 -43.419288 0.8114 BFGS: 108 09:05:39 -43.526739 0.7538 BFGS: 109 09:05:40 -43.635724 0.6821 BFGS: 110 09:05:40 -43.745668 0.6942 BFGS: 111 09:05:40 -43.856015 0.7322 BFGS: 112 09:05:40 -43.965960 0.8021 BFGS: 113 09:05:40 -44.060418 0.8488 BFGS: 114 09:05:40 -44.139464 0.8723 BFGS: 115 09:05:40 -44.207097 0.8763 BFGS: 116 09:05:40 -44.266114 0.8644 BFGS: 117 09:05:40 -44.318494 0.8382 BFGS: 118 09:05:40 -44.365552 0.7936 BFGS: 119 09:05:40 -44.408341 0.7341 BFGS: 120 09:05:40 -44.447830 0.6605 BFGS: 121 09:05:41 -44.484797 0.5749 BFGS: 122 09:05:41 -44.519989 0.4791 BFGS: 123 09:05:41 -44.554170 0.4926 BFGS: 124 09:05:41 -44.587062 0.5023 BFGS: 125 09:05:41 -44.619304 0.4863 BFGS: 126 09:05:41 -44.650360 0.4385 BFGS: 127 09:05:41 -44.679618 0.4319 BFGS: 128 09:05:41 -44.705595 0.4800 BFGS: 129 09:05:42 -44.721389 0.4760 BFGS: 130 09:05:42 -44.741826 0.4228 BFGS: 131 09:05:42 -44.759235 0.3510 BFGS: 132 09:05:42 -44.774582 0.2854 BFGS: 133 09:05:42 -44.789173 0.2324 BFGS: 134 09:05:42 -44.802819 0.1914 BFGS: 135 09:05:42 -44.814853 0.1630 BFGS: 136 09:05:42 -44.824149 0.1495 BFGS: 137 09:05:42 -44.829168 0.1499 BFGS: 138 09:05:42 -44.835861 0.1510 BFGS: 139 09:05:43 -44.843718 0.1818 BFGS: 140 09:05:43 -44.854310 0.2357 BFGS: 141 09:05:43 -44.864347 0.2320 BFGS: 142 09:05:43 -44.873074 0.1930 BFGS: 143 09:05:43 -44.879825 0.1349 BFGS: 144 09:05:43 -44.883764 0.0844 BFGS: 145 09:05:43 -44.886068 0.0510 BFGS: 146 09:05:43 -44.886594 0.0462 BFGS: 147 09:05:43 -44.887176 0.0404 BFGS: 148 09:05:43 -44.887829 0.0349 BFGS: 149 09:05:43 -44.888833 0.0275 BFGS: 150 09:05:43 -44.889670 0.0283 BFGS: 151 09:05:44 -44.890067 0.0224 BFGS: 152 09:05:44 -44.890161 0.0125 BFGS: 153 09:05:44 -44.890175 0.0051 BFGS: 154 09:05:44 -44.890178 0.0011 BFGS: 155 09:05:44 -44.890179 0.0005 BFGS: 156 09:05:44 -44.890179 0.0003 BFGS: 157 09:05:44 -44.890179 0.0001 BFGS: 158 09:05:44 -44.890179 0.0000 BFGS: 159 09:05:44 -44.890179 0.0000 BFGS: 160 09:05:44 -44.890179 0.0000 BFGS: 161 09:05:44 -44.890179 0.0000 BFGS: 162 09:05:44 -44.890179 0.0000 BFGS: 163 09:05:44 -44.890179 0.0000 Minimization converged after 163 steps. Maximum force component: 6.660951842146193e-09 eV/Angstrom Maximum stress component: 1.0903685163926509e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[2.28854446e-01 1.22074881e-32 7.28089515e-01] [1.00000000e+00 2.28854446e-01 7.28089515e-01] [7.71145554e-01 7.71145554e-01 7.28089515e-01] [7.71145554e-01 1.42420493e-32 2.28089515e-01] [1.00000000e+00 7.71145554e-01 2.28089515e-01] [2.28854446e-01 2.28854446e-01 2.28089515e-01] [5.34828155e-17 0.00000000e+00 4.78089515e-01] [5.34828155e-17 2.69024146e-35 9.78089515e-01] [3.33333333e-01 6.66666667e-01 2.28089515e-01] [6.66666667e-01 3.33333333e-01 7.28089515e-01] [3.33333333e-01 6.66666667e-01 7.28089515e-01] [6.66666667e-01 3.33333333e-01 2.28089515e-01] [3.56142512e-01 2.03457758e-32 4.96435064e-02] [1.00000000e+00 3.56142512e-01 4.96435064e-02] [6.43857488e-01 6.43857488e-01 4.96435064e-02] [6.43857488e-01 0.00000000e+00 5.49643506e-01] [1.00000000e+00 6.43857488e-01 5.49643506e-01] [3.56142512e-01 3.56142512e-01 5.49643506e-01] [3.56142512e-01 0.00000000e+00 4.06535524e-01] [1.00000000e+00 3.56142512e-01 4.06535524e-01] [6.43857488e-01 6.43857488e-01 4.06535524e-01] [6.43857488e-01 0.00000000e+00 9.06535524e-01] [1.00000000e+00 6.43857488e-01 9.06535524e-01] [3.56142512e-01 3.56142512e-01 9.06535524e-01]] cellpar = Cell([[6.995449205438208, 6.997064253412144e-17, -7.327196084770007e-37], [-3.497724602719104, 6.058236722793161, -5.5009640657435935e-36], [4.150824302168655e-36, -1.957885660213865e-37, 8.46091279337177]]) forces = [[-3.69362387e-09 -3.69411819e-26 2.65997537e-09] [ 1.84681193e-09 -3.19877210e-09 2.65997537e-09] [ 1.84681193e-09 3.19877210e-09 2.65997537e-09] [ 3.69362387e-09 3.69431732e-26 2.65997537e-09] [-1.84681193e-09 3.19877210e-09 2.65997537e-09] [-1.84681193e-09 -3.19877210e-09 2.65997537e-09] [-9.19739399e-31 1.44937305e-46 -6.66095184e-09] [ 2.29934850e-31 3.98258842e-31 -6.66095184e-09] [ 4.59869699e-31 2.15176404e-47 -7.31098475e-10] [-2.87418562e-31 9.95647105e-32 -7.31098475e-10] [ 3.44902275e-31 -3.98258842e-31 -7.31098475e-10] [-2.29934850e-31 3.98258842e-31 -7.31098475e-10] [-2.28533607e-10 -2.28546543e-27 4.03088333e-10] [ 1.14266803e-10 -1.97915909e-10 4.03088333e-10] [ 1.14266803e-10 1.97915909e-10 4.03088333e-10] [ 2.28533607e-10 2.28546543e-27 4.03088333e-10] [-1.14266803e-10 1.97915909e-10 4.03088333e-10] [-1.14266803e-10 -1.97915909e-10 4.03088333e-10] [ 2.22369771e-10 2.22401197e-27 -3.55347024e-10] [-1.11184885e-10 1.92577871e-10 -3.55347024e-10] [-1.11184885e-10 -1.92577871e-10 -3.55347024e-10] [-2.22369771e-10 -2.22460936e-27 -3.55347024e-10] [ 1.11184885e-10 -1.92577871e-10 -3.55347024e-10] [ 1.11184885e-10 1.92577871e-10 -3.55347024e-10]] stress = [ 1.09036852e-10 1.09036852e-10 7.33595486e-11 -2.16344843e-46 -1.46238115e-46 4.55862468e-27] energy per atom = -1.8704241395688888 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_hP24_185_c_ab2c, while relaxed is AB3_hP24_193_g_bck. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.