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 17:02:29 -274.102219 16.883352 BFGS: 1 17:02:29 -276.833821 16.988433 BFGS: 2 17:02:29 -279.587414 17.082462 BFGS: 3 17:02:30 -282.280922 17.181397 BFGS: 4 17:02:30 -284.860205 17.271002 BFGS: 5 17:02:31 -287.668042 17.349067 BFGS: 6 17:02:31 -290.476280 17.419270 BFGS: 7 17:02:32 -293.315107 17.474355 BFGS: 8 17:02:32 -296.179194 17.518996 BFGS: 9 17:02:32 -298.901771 17.545434 BFGS: 10 17:02:33 -301.559496 17.559237 BFGS: 11 17:02:33 -304.162731 17.560171 BFGS: 12 17:02:33 -306.716251 17.544988 BFGS: 13 17:02:33 -309.227178 17.514708 BFGS: 14 17:02:34 -311.699197 17.472106 BFGS: 15 17:02:35 -314.135997 17.421145 BFGS: 16 17:02:35 -316.538680 17.358653 BFGS: 17 17:02:35 -318.910179 17.285125 BFGS: 18 17:02:35 -321.252014 17.201412 BFGS: 19 17:02:35 -323.566673 17.110876 BFGS: 20 17:02:35 -325.853668 17.014603 BFGS: 21 17:02:35 -328.112935 16.903242 BFGS: 22 17:02:35 -330.344862 16.786062 BFGS: 23 17:02:36 -332.545895 16.660589 BFGS: 24 17:02:36 -334.714990 16.520623 BFGS: 25 17:02:36 -336.851656 16.371791 BFGS: 26 17:02:36 -338.955824 16.214975 BFGS: 27 17:02:36 -341.023839 16.040419 BFGS: 28 17:02:36 -343.053840 15.850007 BFGS: 29 17:02:36 -345.044167 15.666220 BFGS: 30 17:02:36 -346.987118 15.446998 BFGS: 31 17:02:36 -348.887347 15.214581 BFGS: 32 17:02:36 -350.739798 14.962628 BFGS: 33 17:02:37 -352.544528 14.699310 BFGS: 34 17:02:37 -354.299006 14.417822 BFGS: 35 17:02:37 -356.000801 14.114048 BFGS: 36 17:02:37 -357.649164 13.793462 BFGS: 37 17:02:37 -359.242004 13.453586 BFGS: 38 17:02:37 -360.779166 13.102656 BFGS: 39 17:02:38 -362.257062 12.725280 BFGS: 40 17:02:38 -363.676722 12.334211 BFGS: 41 17:02:38 -365.034494 11.925243 BFGS: 42 17:02:39 -366.331364 11.502429 BFGS: 43 17:02:39 -367.563151 11.045364 BFGS: 44 17:02:39 -368.732882 10.580963 BFGS: 45 17:02:40 -369.837403 10.091163 BFGS: 46 17:02:40 -370.876103 9.580963 BFGS: 47 17:02:40 -371.847904 9.065786 BFGS: 48 17:02:41 -372.750120 8.509968 BFGS: 49 17:02:41 -373.587245 7.968444 BFGS: 50 17:02:42 -374.354975 7.365970 BFGS: 51 17:02:42 -375.057315 6.784256 BFGS: 52 17:02:43 -375.690047 6.171009 BFGS: 53 17:02:43 -376.255790 5.548902 BFGS: 54 17:02:44 -376.755144 4.925748 BFGS: 55 17:02:44 -377.187986 4.272740 BFGS: 56 17:02:45 -377.559589 3.632393 BFGS: 57 17:02:45 -377.870847 2.984518 BFGS: 58 17:02:46 -378.122952 2.315802 BFGS: 59 17:02:47 -378.321126 1.706758 BFGS: 60 17:02:47 -378.470869 1.027484 BFGS: 61 17:02:48 -378.578566 0.971679 BFGS: 62 17:02:49 -378.654023 1.292903 BFGS: 63 17:02:50 -378.714137 1.563970 BFGS: 64 17:02:50 -378.773791 1.773960 BFGS: 65 17:02:51 -378.843750 1.880880 BFGS: 66 17:02:52 -378.923426 1.717179 BFGS: 67 17:02:53 -379.007258 1.188839 BFGS: 68 17:02:54 -379.064190 0.426188 BFGS: 69 17:02:54 -379.075901 0.303710 BFGS: 70 17:02:54 -379.079818 0.186240 BFGS: 71 17:02:54 -379.082800 0.131220 BFGS: 72 17:02:54 -379.084981 0.104706 BFGS: 73 17:02:54 -379.086188 0.110299 BFGS: 74 17:02:54 -379.087021 0.118621 BFGS: 75 17:02:54 -379.088314 0.118168 BFGS: 76 17:02:54 -379.090020 0.090022 BFGS: 77 17:02:54 -379.090794 0.054443 BFGS: 78 17:02:55 -379.090981 0.024022 BFGS: 79 17:02:55 -379.091026 0.023537 BFGS: 80 17:02:55 -379.091059 0.012398 BFGS: 81 17:02:55 -379.091083 0.008060 BFGS: 82 17:02:55 -379.091090 0.003744 BFGS: 83 17:02:55 -379.091091 0.002417 BFGS: 84 17:02:55 -379.091092 0.002553 BFGS: 85 17:02:55 -379.091093 0.001869 BFGS: 86 17:02:55 -379.091093 0.000991 BFGS: 87 17:02:55 -379.091094 0.000521 BFGS: 88 17:02:55 -379.091094 0.000267 BFGS: 89 17:02:55 -379.091094 0.000108 BFGS: 90 17:02:55 -379.091094 0.000050 BFGS: 91 17:02:55 -379.091094 0.000019 BFGS: 92 17:02:55 -379.091094 0.000006 BFGS: 93 17:02:55 -379.091094 0.000001 BFGS: 94 17:02:56 -379.091094 0.000000 BFGS: 95 17:02:56 -379.091094 0.000000 BFGS: 96 17:02:56 -379.091094 0.000000 BFGS: 97 17:02:56 -379.091094 0.000000 Minimization converged after 97 steps. Maximum force component: 4.200588191248087e-09 eV/Angstrom Maximum stress component: 5.399724704474206e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.38330505e-16 5.00000000e-01 5.00000000e-01] [6.13460533e-01 2.70349574e-02 6.30240076e-01] [3.86539467e-01 5.27034957e-01 8.69759924e-01] [3.86539467e-01 9.72965043e-01 3.69759924e-01] [6.13460533e-01 4.72965043e-01 1.30240076e-01] [8.17410490e-01 3.05973476e-01 8.29077862e-01] [1.82589510e-01 8.05973476e-01 6.70922138e-01] [1.82589510e-01 6.94026524e-01 1.70922138e-01] [8.17410490e-01 1.94026524e-01 3.29077862e-01] [9.09626433e-01 6.50767732e-01 9.24086739e-01] [9.03735670e-02 1.50767732e-01 5.75913261e-01] [9.03735670e-02 3.49232268e-01 7.59132613e-02] [9.09626433e-01 8.49232268e-01 4.24086739e-01] [5.18723311e-01 1.32855606e-01 9.39630969e-02] [4.81276689e-01 6.32855606e-01 4.06036903e-01] [4.81276689e-01 8.67144394e-01 9.06036903e-01] [5.18723311e-01 3.67144394e-01 5.93963097e-01] [6.84614592e-01 6.89205869e-01 6.69138155e-01] [3.15385408e-01 1.89205869e-01 8.30861845e-01] [3.15385408e-01 3.10794131e-01 3.30861845e-01] [6.84614592e-01 8.10794131e-01 1.69138155e-01]] cellpar = Cell([[4.4100320208122605, 6.794373698214216e-19, -0.18185130234237862], [1.1614116257963623e-18, 6.5960852164816535, -1.139378284380593e-17], [0.595978483446329, -1.2090084975965881e-17, 7.831104319329318]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.34116132e-09 -3.40042947e-09 1.99733627e-09] [ 3.34116132e-09 -3.40042947e-09 -1.99733627e-09] [ 3.34116132e-09 3.40042947e-09 -1.99733627e-09] [-3.34116132e-09 3.40042947e-09 1.99733627e-09] [-3.53650048e-09 6.43545073e-10 -4.50882191e-10] [ 3.53650048e-09 6.43545073e-10 4.50882191e-10] [ 3.53650048e-09 -6.43545073e-10 4.50882191e-10] [-3.53650048e-09 -6.43545073e-10 -4.50882191e-10] [-4.20058819e-09 1.82600459e-09 1.42731637e-09] [ 4.20058819e-09 1.82600459e-09 -1.42731637e-09] [ 4.20058819e-09 -1.82600459e-09 -1.42731637e-09] [-4.20058819e-09 -1.82600459e-09 1.42731637e-09] [-8.91870909e-10 -4.10087992e-09 -1.78319850e-09] [ 8.91870909e-10 -4.10087992e-09 1.78319850e-09] [ 8.91870909e-10 4.10087992e-09 1.78319850e-09] [-8.91870909e-10 4.10087992e-09 -1.78319850e-09] [-3.20461759e-09 -1.19318136e-09 -1.61515838e-09] [ 3.20461759e-09 -1.19318136e-09 1.61515838e-09] [ 3.20461759e-09 1.19318136e-09 1.61515838e-09] [-3.20461759e-09 1.19318136e-09 -1.61515838e-09]] stress = [-5.24653289e-11 2.73067077e-11 5.39972470e-11 -6.06475353e-27 1.72282084e-12 1.98569095e-29] energy per atom = -17.231413343726896 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0