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 11:37:21 -274.102219 16.883352 BFGS: 1 11:37:22 -276.833821 16.988433 BFGS: 2 11:37:22 -279.587414 17.082462 BFGS: 3 11:37:22 -282.280922 17.181397 BFGS: 4 11:37:22 -284.860205 17.271002 BFGS: 5 11:37:22 -287.668042 17.349067 BFGS: 6 11:37:22 -290.476280 17.419270 BFGS: 7 11:37:22 -293.315107 17.474355 BFGS: 8 11:37:22 -296.179194 17.518996 BFGS: 9 11:37:22 -298.901771 17.545434 BFGS: 10 11:37:22 -301.559496 17.559237 BFGS: 11 11:37:22 -304.162731 17.560171 BFGS: 12 11:37:22 -306.716251 17.544988 BFGS: 13 11:37:22 -309.227178 17.514708 BFGS: 14 11:37:22 -311.699197 17.472106 BFGS: 15 11:37:22 -314.135997 17.421145 BFGS: 16 11:37:22 -316.538680 17.358653 BFGS: 17 11:37:22 -318.910179 17.285125 BFGS: 18 11:37:22 -321.252014 17.201412 BFGS: 19 11:37:22 -323.566673 17.110876 BFGS: 20 11:37:22 -325.853668 17.014603 BFGS: 21 11:37:22 -328.112935 16.903242 BFGS: 22 11:37:22 -330.344862 16.786062 BFGS: 23 11:37:22 -332.545895 16.660589 BFGS: 24 11:37:22 -334.714990 16.520623 BFGS: 25 11:37:22 -336.851656 16.371791 BFGS: 26 11:37:23 -338.955824 16.214975 BFGS: 27 11:37:23 -341.023839 16.040419 BFGS: 28 11:37:23 -343.053840 15.850007 BFGS: 29 11:37:23 -345.044167 15.666220 BFGS: 30 11:37:23 -346.987118 15.446998 BFGS: 31 11:37:23 -348.887347 15.214581 BFGS: 32 11:37:23 -350.739798 14.962628 BFGS: 33 11:37:23 -352.544528 14.699310 BFGS: 34 11:37:23 -354.299006 14.417822 BFGS: 35 11:37:23 -356.000801 14.114048 BFGS: 36 11:37:23 -357.649164 13.793462 BFGS: 37 11:37:23 -359.242004 13.453586 BFGS: 38 11:37:23 -360.779166 13.102656 BFGS: 39 11:37:23 -362.257062 12.725280 BFGS: 40 11:37:23 -363.676722 12.334211 BFGS: 41 11:37:23 -365.034494 11.925243 BFGS: 42 11:37:23 -366.331364 11.502429 BFGS: 43 11:37:23 -367.563151 11.045364 BFGS: 44 11:37:23 -368.732882 10.580963 BFGS: 45 11:37:23 -369.837403 10.091163 BFGS: 46 11:37:23 -370.876103 9.580963 BFGS: 47 11:37:23 -371.847904 9.065786 BFGS: 48 11:37:23 -372.750120 8.509968 BFGS: 49 11:37:23 -373.587245 7.968444 BFGS: 50 11:37:23 -374.354975 7.365970 BFGS: 51 11:37:23 -375.057315 6.784256 BFGS: 52 11:37:23 -375.690047 6.171009 BFGS: 53 11:37:23 -376.255790 5.548902 BFGS: 54 11:37:23 -376.755144 4.925748 BFGS: 55 11:37:23 -377.187986 4.272740 BFGS: 56 11:37:23 -377.559589 3.632393 BFGS: 57 11:37:23 -377.870847 2.984518 BFGS: 58 11:37:23 -378.122952 2.315802 BFGS: 59 11:37:23 -378.321126 1.706758 BFGS: 60 11:37:23 -378.470869 1.027484 BFGS: 61 11:37:23 -378.578566 0.971679 BFGS: 62 11:37:23 -378.654023 1.292903 BFGS: 63 11:37:24 -378.714137 1.563970 BFGS: 64 11:37:24 -378.773791 1.773960 BFGS: 65 11:37:24 -378.843750 1.880880 BFGS: 66 11:37:24 -378.923426 1.717179 BFGS: 67 11:37:24 -379.007258 1.188839 BFGS: 68 11:37:24 -379.064190 0.426188 BFGS: 69 11:37:24 -379.075901 0.303710 BFGS: 70 11:37:24 -379.079818 0.186240 BFGS: 71 11:37:24 -379.082800 0.131220 BFGS: 72 11:37:24 -379.084981 0.104706 BFGS: 73 11:37:24 -379.086188 0.110299 BFGS: 74 11:37:24 -379.087021 0.118621 BFGS: 75 11:37:24 -379.088314 0.118168 BFGS: 76 11:37:24 -379.090020 0.090022 BFGS: 77 11:37:24 -379.090794 0.054443 BFGS: 78 11:37:24 -379.090981 0.024022 BFGS: 79 11:37:25 -379.091026 0.023537 BFGS: 80 11:37:25 -379.091059 0.012398 BFGS: 81 11:37:25 -379.091083 0.008060 BFGS: 82 11:37:25 -379.091090 0.003744 BFGS: 83 11:37:25 -379.091091 0.002417 BFGS: 84 11:37:25 -379.091092 0.002553 BFGS: 85 11:37:25 -379.091093 0.001869 BFGS: 86 11:37:25 -379.091093 0.000991 BFGS: 87 11:37:25 -379.091094 0.000521 BFGS: 88 11:37:25 -379.091094 0.000267 BFGS: 89 11:37:25 -379.091094 0.000108 BFGS: 90 11:37:26 -379.091094 0.000050 BFGS: 91 11:37:26 -379.091094 0.000019 BFGS: 92 11:37:26 -379.091094 0.000006 BFGS: 93 11:37:26 -379.091094 0.000001 BFGS: 94 11:37:26 -379.091094 0.000000 BFGS: 95 11:37:26 -379.091094 0.000000 BFGS: 96 11:37:26 -379.091094 0.000000 BFGS: 97 11:37:27 -379.091094 0.000000 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