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 11:22:46 -26.879417 1.321776 BFGS: 1 11:22:46 -26.959699 1.320803 BFGS: 2 11:22:47 -27.171096 1.315840 BFGS: 3 11:22:47 -27.380744 1.309512 BFGS: 4 11:22:47 -27.588423 1.302082 BFGS: 5 11:22:47 -27.793957 1.292984 BFGS: 6 11:22:47 -27.997181 1.282576 BFGS: 7 11:22:47 -28.198067 1.271520 BFGS: 8 11:22:47 -28.396719 1.258791 BFGS: 9 11:22:47 -28.592630 1.244570 BFGS: 10 11:22:47 -28.785731 1.228822 BFGS: 11 11:22:47 -28.975903 1.218107 BFGS: 12 11:22:47 -29.163424 1.223881 BFGS: 13 11:22:47 -29.348356 1.218107 BFGS: 14 11:22:47 -29.530212 1.210978 BFGS: 15 11:22:47 -29.708939 1.201931 BFGS: 16 11:22:47 -29.884491 1.191065 BFGS: 17 11:22:47 -30.056852 1.178625 BFGS: 18 11:22:47 -30.226103 1.165917 BFGS: 19 11:22:47 -30.392266 1.150550 BFGS: 20 11:22:47 -30.555354 1.133095 BFGS: 21 11:22:47 -30.715435 1.114694 BFGS: 22 11:22:47 -30.872516 1.093746 BFGS: 23 11:22:47 -31.026672 1.071089 BFGS: 24 11:22:47 -31.178007 1.046732 BFGS: 25 11:22:47 -31.326687 1.021638 BFGS: 26 11:22:47 -31.472855 0.994489 BFGS: 27 11:22:47 -31.616613 0.965130 BFGS: 28 11:22:47 -31.758065 0.934162 BFGS: 29 11:22:47 -31.897335 0.901477 BFGS: 30 11:22:47 -32.034553 0.867217 BFGS: 31 11:22:47 -32.169840 0.874793 BFGS: 32 11:22:47 -32.303365 0.899081 BFGS: 33 11:22:47 -32.435199 0.922207 BFGS: 34 11:22:47 -32.565424 0.944711 BFGS: 35 11:22:47 -32.694082 0.966646 BFGS: 36 11:22:47 -32.821257 0.987863 BFGS: 37 11:22:47 -32.947025 1.008491 BFGS: 38 11:22:47 -33.071427 1.028448 BFGS: 39 11:22:48 -33.194510 1.047576 BFGS: 40 11:22:48 -33.316376 1.065863 BFGS: 41 11:22:48 -33.437026 1.083293 BFGS: 42 11:22:48 -33.556554 1.099738 BFGS: 43 11:22:48 -33.675035 1.115130 BFGS: 44 11:22:48 -33.792609 1.129388 BFGS: 45 11:22:48 -33.909350 1.142448 BFGS: 46 11:22:48 -34.025348 1.154242 BFGS: 47 11:22:48 -34.140800 1.164606 BFGS: 48 11:22:48 -34.255846 1.173588 BFGS: 49 11:22:48 -34.370618 1.181073 BFGS: 50 11:22:48 -34.485298 1.187030 BFGS: 51 11:22:48 -34.600779 1.191147 BFGS: 52 11:22:48 -34.715780 1.194084 BFGS: 53 11:22:48 -34.831132 1.195049 BFGS: 54 11:22:48 -34.947139 1.193933 BFGS: 55 11:22:48 -35.063951 1.190484 BFGS: 56 11:22:48 -35.181748 1.184674 BFGS: 57 11:22:48 -35.300661 1.176337 BFGS: 58 11:22:48 -35.420893 1.165096 BFGS: 59 11:22:48 -35.542663 1.150647 BFGS: 60 11:22:48 -35.666217 1.164338 BFGS: 61 11:22:48 -35.791882 1.254847 BFGS: 62 11:22:48 -35.919892 1.342975 BFGS: 63 11:22:48 -36.050791 1.428028 BFGS: 64 11:22:48 -36.185423 1.507280 BFGS: 65 11:22:48 -36.324163 1.581271 BFGS: 66 11:22:48 -36.469020 1.647855 BFGS: 67 11:22:48 -36.620379 1.703030 BFGS: 68 11:22:48 -36.769501 1.739304 BFGS: 69 11:22:48 -36.919317 1.754572 BFGS: 70 11:22:48 -37.073885 1.745839 BFGS: 71 11:22:48 -37.238670 1.709987 BFGS: 72 11:22:48 -37.421414 1.638788 BFGS: 73 11:22:48 -37.632690 1.524922 BFGS: 74 11:22:48 -37.872722 1.366954 BFGS: 75 11:22:49 -38.069563 1.247023 BFGS: 76 11:22:49 -38.250293 1.234484 BFGS: 77 11:22:49 -38.424552 1.228880 BFGS: 78 11:22:49 -38.596721 1.231135 BFGS: 79 11:22:49 -38.769832 1.242179 BFGS: 80 11:22:49 -38.946331 1.262382 BFGS: 81 11:22:49 -39.128323 1.291872 BFGS: 82 11:22:49 -39.317321 1.330259 BFGS: 83 11:22:49 -39.513718 1.417641 BFGS: 84 11:22:49 -39.715561 1.525602 BFGS: 85 11:22:49 -39.931516 1.616933 BFGS: 86 11:22:49 -40.169609 1.695879 BFGS: 87 11:22:49 -40.434852 1.758812 BFGS: 88 11:22:49 -40.725856 1.797847 BFGS: 89 11:22:49 -41.030350 1.802402 BFGS: 90 11:22:49 -41.328186 1.754690 BFGS: 91 11:22:49 -41.607217 1.612202 BFGS: 92 11:22:49 -41.855589 1.379733 BFGS: 93 11:22:49 -42.062417 1.045482 BFGS: 94 11:22:49 -42.223119 0.677407 BFGS: 95 11:22:49 -42.341495 0.634800 BFGS: 96 11:22:49 -42.430609 0.611433 BFGS: 97 11:22:50 -42.507535 0.585514 BFGS: 98 11:22:50 -42.583472 0.559215 BFGS: 99 11:22:50 -42.662623 0.584680 BFGS: 100 11:22:50 -42.741968 0.609633 BFGS: 101 11:22:50 -42.825814 0.730228 BFGS: 102 11:22:50 -42.911032 0.810085 BFGS: 103 11:22:50 -43.004099 0.861159 BFGS: 104 11:22:50 -43.104460 0.882476 BFGS: 105 11:22:50 -43.207193 0.878754 BFGS: 106 11:22:50 -43.312265 0.853980 BFGS: 107 11:22:50 -43.419288 0.811413 BFGS: 108 11:22:50 -43.526739 0.753816 BFGS: 109 11:22:50 -43.635724 0.682122 BFGS: 110 11:22:50 -43.745668 0.694232 BFGS: 111 11:22:50 -43.856015 0.732201 BFGS: 112 11:22:50 -43.965960 0.802118 BFGS: 113 11:22:50 -44.060418 0.848792 BFGS: 114 11:22:50 -44.139464 0.872288 BFGS: 115 11:22:50 -44.207097 0.876290 BFGS: 116 11:22:50 -44.266114 0.864434 BFGS: 117 11:22:50 -44.318494 0.838214 BFGS: 118 11:22:50 -44.365552 0.793561 BFGS: 119 11:22:51 -44.408341 0.734115 BFGS: 120 11:22:51 -44.447830 0.660512 BFGS: 121 11:22:51 -44.484797 0.574869 BFGS: 122 11:22:51 -44.519989 0.479055 BFGS: 123 11:22:51 -44.554170 0.492566 BFGS: 124 11:22:51 -44.587062 0.502343 BFGS: 125 11:22:51 -44.619304 0.486349 BFGS: 126 11:22:51 -44.650360 0.438480 BFGS: 127 11:22:51 -44.679618 0.431910 BFGS: 128 11:22:51 -44.705595 0.479953 BFGS: 129 11:22:51 -44.721389 0.476046 BFGS: 130 11:22:51 -44.741826 0.422787 BFGS: 131 11:22:51 -44.759235 0.350996 BFGS: 132 11:22:51 -44.774582 0.285431 BFGS: 133 11:22:51 -44.789173 0.232350 BFGS: 134 11:22:51 -44.802819 0.191363 BFGS: 135 11:22:51 -44.814853 0.163043 BFGS: 136 11:22:52 -44.824149 0.149517 BFGS: 137 11:22:52 -44.829168 0.149903 BFGS: 138 11:22:52 -44.835861 0.151027 BFGS: 139 11:22:52 -44.843718 0.181847 BFGS: 140 11:22:52 -44.854310 0.235724 BFGS: 141 11:22:52 -44.864347 0.232031 BFGS: 142 11:22:52 -44.873074 0.193023 BFGS: 143 11:22:52 -44.879825 0.134921 BFGS: 144 11:22:52 -44.883764 0.084367 BFGS: 145 11:22:52 -44.886068 0.050999 BFGS: 146 11:22:52 -44.886594 0.046208 BFGS: 147 11:22:52 -44.887176 0.040391 BFGS: 148 11:22:52 -44.887829 0.034887 BFGS: 149 11:22:52 -44.888833 0.027477 BFGS: 150 11:22:52 -44.889670 0.028262 BFGS: 151 11:22:52 -44.890067 0.022445 BFGS: 152 11:22:52 -44.890161 0.012483 BFGS: 153 11:22:52 -44.890175 0.005071 BFGS: 154 11:22:52 -44.890178 0.001116 BFGS: 155 11:22:52 -44.890179 0.000539 BFGS: 156 11:22:52 -44.890179 0.000340 BFGS: 157 11:22:52 -44.890179 0.000069 BFGS: 158 11:22:52 -44.890179 0.000009 BFGS: 159 11:22:52 -44.890179 0.000007 BFGS: 160 11:22:52 -44.890179 0.000002 BFGS: 161 11:22:52 -44.890179 0.000000 BFGS: 162 11:22:52 -44.890179 0.000000 BFGS: 163 11:22:52 -44.890179 0.000000 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.