element(s): ['Al', 'Co'] AFLOW prototype label: A9B2_mP22_14_a4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4146', '0.82412423', '0.91583286', '148.617', '0.35885633', '0.019535541', '0.71865394', '0.16230259', '0.30015505', '0.30322891', '0.1340445', '0.65929562', '0.24118451', '0.46586215', '0.12841632', '0.36267522', '0.34486289', '0.69610656', '0.69561547'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.64114367 0.01953554 0.64020239] [0.83769741 0.30015505 0.85907368] [0.8659555 0.65929562 0.89285999] [0.53413785 0.12841632 0.10318693] [0.65513711 0.69610656 0.64924742]] spacegroup = 14 cell = [[4.9375, 0, 0], [0, 7.7588, 0], [1.021410746173, 0, 8.5614866073365]] ========================================= Step Time Energy fmax BFGS: 0 17:10:22 -274.102219 16.8834 BFGS: 1 17:10:22 -276.833821 16.9884 BFGS: 2 17:10:22 -279.587414 17.0825 BFGS: 3 17:10:22 -282.280922 17.1814 BFGS: 4 17:10:22 -284.860205 17.2710 BFGS: 5 17:10:22 -287.668042 17.3491 BFGS: 6 17:10:22 -290.476280 17.4193 BFGS: 7 17:10:22 -293.315107 17.4744 BFGS: 8 17:10:22 -296.179194 17.5190 BFGS: 9 17:10:22 -298.901771 17.5454 BFGS: 10 17:10:22 -301.559496 17.5592 BFGS: 11 17:10:23 -304.162731 17.5602 BFGS: 12 17:10:23 -306.716251 17.5450 BFGS: 13 17:10:23 -309.227178 17.5147 BFGS: 14 17:10:23 -311.699197 17.4721 BFGS: 15 17:10:23 -314.135997 17.4211 BFGS: 16 17:10:23 -316.538680 17.3587 BFGS: 17 17:10:23 -318.910179 17.2851 BFGS: 18 17:10:23 -321.252014 17.2014 BFGS: 19 17:10:23 -323.566673 17.1109 BFGS: 20 17:10:23 -325.853668 17.0146 BFGS: 21 17:10:23 -328.112935 16.9032 BFGS: 22 17:10:23 -330.344862 16.7861 BFGS: 23 17:10:23 -332.545895 16.6606 BFGS: 24 17:10:23 -334.714990 16.5206 BFGS: 25 17:10:24 -336.851656 16.3718 BFGS: 26 17:10:24 -338.955824 16.2150 BFGS: 27 17:10:24 -341.023839 16.0404 BFGS: 28 17:10:24 -343.053840 15.8500 BFGS: 29 17:10:24 -345.044167 15.6662 BFGS: 30 17:10:24 -346.987118 15.4470 BFGS: 31 17:10:25 -348.887347 15.2146 BFGS: 32 17:10:25 -350.739798 14.9626 BFGS: 33 17:10:25 -352.544528 14.6993 BFGS: 34 17:10:25 -354.299006 14.4178 BFGS: 35 17:10:25 -356.000801 14.1140 BFGS: 36 17:10:25 -357.649164 13.7935 BFGS: 37 17:10:25 -359.242004 13.4536 BFGS: 38 17:10:25 -360.779166 13.1027 BFGS: 39 17:10:26 -362.257062 12.7253 BFGS: 40 17:10:26 -363.676722 12.3342 BFGS: 41 17:10:26 -365.034494 11.9252 BFGS: 42 17:10:26 -366.331364 11.5024 BFGS: 43 17:10:26 -367.563151 11.0454 BFGS: 44 17:10:26 -368.732882 10.5810 BFGS: 45 17:10:26 -369.837403 10.0912 BFGS: 46 17:10:26 -370.876103 9.5810 BFGS: 47 17:10:26 -371.847904 9.0658 BFGS: 48 17:10:26 -372.750120 8.5100 BFGS: 49 17:10:27 -373.587245 7.9684 BFGS: 50 17:10:27 -374.354975 7.3660 BFGS: 51 17:10:27 -375.057315 6.7843 BFGS: 52 17:10:27 -375.690047 6.1710 BFGS: 53 17:10:27 -376.255790 5.5489 BFGS: 54 17:10:27 -376.755144 4.9257 BFGS: 55 17:10:27 -377.187986 4.2727 BFGS: 56 17:10:27 -377.559589 3.6324 BFGS: 57 17:10:27 -377.870847 2.9845 BFGS: 58 17:10:27 -378.122952 2.3158 BFGS: 59 17:10:27 -378.321126 1.7068 BFGS: 60 17:10:27 -378.470869 1.0275 BFGS: 61 17:10:27 -378.578566 0.9717 BFGS: 62 17:10:27 -378.654023 1.2929 BFGS: 63 17:10:27 -378.714137 1.5640 BFGS: 64 17:10:28 -378.773791 1.7740 BFGS: 65 17:10:28 -378.843750 1.8809 BFGS: 66 17:10:28 -378.923426 1.7172 BFGS: 67 17:10:28 -379.007258 1.1888 BFGS: 68 17:10:28 -379.064190 0.4262 BFGS: 69 17:10:28 -379.075901 0.3037 BFGS: 70 17:10:28 -379.079818 0.1862 BFGS: 71 17:10:29 -379.082800 0.1312 BFGS: 72 17:10:29 -379.084981 0.1047 BFGS: 73 17:10:29 -379.086188 0.1103 BFGS: 74 17:10:29 -379.087021 0.1186 BFGS: 75 17:10:29 -379.088314 0.1182 BFGS: 76 17:10:29 -379.090020 0.0900 BFGS: 77 17:10:29 -379.090794 0.0544 BFGS: 78 17:10:29 -379.090981 0.0240 BFGS: 79 17:10:29 -379.091026 0.0235 BFGS: 80 17:10:29 -379.091059 0.0124 BFGS: 81 17:10:29 -379.091083 0.0081 BFGS: 82 17:10:29 -379.091090 0.0037 BFGS: 83 17:10:29 -379.091091 0.0024 BFGS: 84 17:10:29 -379.091092 0.0026 BFGS: 85 17:10:29 -379.091093 0.0019 BFGS: 86 17:10:29 -379.091093 0.0010 BFGS: 87 17:10:29 -379.091094 0.0005 BFGS: 88 17:10:29 -379.091094 0.0003 BFGS: 89 17:10:29 -379.091094 0.0001 BFGS: 90 17:10:29 -379.091094 0.0001 BFGS: 91 17:10:29 -379.091094 0.0000 BFGS: 92 17:10:29 -379.091094 0.0000 BFGS: 93 17:10:29 -379.091094 0.0000 BFGS: 94 17:10:30 -379.091094 0.0000 BFGS: 95 17:10:30 -379.091094 0.0000 BFGS: 96 17:10:30 -379.091094 0.0000 BFGS: 97 17:10:30 -379.091094 0.0000 Minimization converged after 97 steps. Maximum force component: 4.200783613512616e-09 eV/Angstrom Maximum stress component: 5.3999975433250605e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co'] basis = [[0. 0. 0. ] [1. 0.5 0.5 ] [0.61346053 0.02703496 0.63024008] [0.38653947 0.52703496 0.86975992] [0.38653947 0.97296504 0.36975992] [0.61346053 0.47296504 0.13024008] [0.81741049 0.30597348 0.82907786] [0.18258951 0.80597348 0.67092214] [0.18258951 0.69402652 0.17092214] [0.81741049 0.19402652 0.32907786] [0.90962643 0.65076773 0.92408674] [0.09037357 0.15076773 0.57591326] [0.09037357 0.34923227 0.07591326] [0.90962643 0.84923227 0.42408674] [0.51872331 0.13285561 0.0939631 ] [0.48127669 0.63285561 0.4060369 ] [0.48127669 0.86714439 0.9060369 ] [0.51872331 0.36714439 0.5939631 ] [0.68461459 0.68920587 0.66913816] [0.31538541 0.18920587 0.83086184] [0.31538541 0.31079413 0.33086184] [0.68461459 0.81079413 0.16913816]] cellpar = Cell([[4.410032020812259, -3.105662349055597e-19, -0.18185130234238894], [5.969537499463039e-19, 6.5960852164816535, -1.092091055370222e-17], [0.5959784834463465, -1.0372810554874115e-17, 7.831104319329318]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.34139688e-09 -3.40054617e-09 1.99730476e-09] [ 3.34139688e-09 -3.40054617e-09 -1.99730476e-09] [ 3.34139688e-09 3.40054617e-09 -1.99730476e-09] [-3.34139688e-09 3.40054617e-09 1.99730476e-09] [-3.53664250e-09 6.43662009e-10 -4.50849905e-10] [ 3.53664250e-09 6.43662009e-10 4.50849905e-10] [ 3.53664250e-09 -6.43662009e-10 4.50849905e-10] [-3.53664250e-09 -6.43662009e-10 -4.50849905e-10] [-4.20078361e-09 1.82604215e-09 1.42747957e-09] [ 4.20078361e-09 1.82604215e-09 -1.42747957e-09] [ 4.20078361e-09 -1.82604215e-09 -1.42747957e-09] [-4.20078361e-09 -1.82604215e-09 1.42747957e-09] [-8.91929855e-10 -4.10086314e-09 -1.78324780e-09] [ 8.91929855e-10 -4.10086314e-09 1.78324780e-09] [ 8.91929855e-10 4.10086314e-09 1.78324780e-09] [-8.91929855e-10 4.10086314e-09 -1.78324780e-09] [-3.20476563e-09 -1.19323239e-09 -1.61528549e-09] [ 3.20476563e-09 -1.19323239e-09 1.61528549e-09] [ 3.20476563e-09 1.19323239e-09 1.61528549e-09] [-3.20476563e-09 1.19323239e-09 -1.61528549e-09]] stress = [-5.24748524e-11 2.73091287e-11 5.39999754e-11 -7.43613384e-31 1.72434202e-12 1.02075855e-29] energy per atom = -17.231413343726903 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0