element(s): ['Al', 'Cu'] AFLOW prototype label: AB_mC20_12_a2i_c2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0597', '0.34021576', '0.82160419', '144.9237', '0.30561113', '0.64931574', '0.61701724', '0.73779099', '0.98226788', '0.22468053', '0.66335433', '0.053963391'] model name: EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0. 0. 0. ] [0.30561113 0. 0.64931574] [0.61701724 0. 0.73779099] [0. 0. 0.5 ] [0.98226788 0. 0.22468053] [0.66335433 0. 0.05396339]] spacegroup = 12 cell = [[12.0597, 0, 0], [0, 4.1029, 0], [-8.1088288101848, 0, 5.693970865496]] ========================================= Step Time Energy fmax BFGS: 0 12:26:17 -69.571971 0.699086 BFGS: 1 12:26:17 -69.616594 0.653670 BFGS: 2 12:26:17 -69.785319 0.604975 BFGS: 3 12:26:17 -69.870304 0.562125 BFGS: 4 12:26:17 -69.910426 0.516299 BFGS: 5 12:26:17 -69.938314 0.473952 BFGS: 6 12:26:17 -69.974829 0.417136 BFGS: 7 12:26:17 -70.013599 0.359082 BFGS: 8 12:26:17 -70.047587 0.301819 BFGS: 9 12:26:17 -70.071269 0.246920 BFGS: 10 12:26:17 -70.086202 0.195459 BFGS: 11 12:26:17 -70.093990 0.205185 BFGS: 12 12:26:17 -70.109252 0.185722 BFGS: 13 12:26:17 -70.118876 0.160896 BFGS: 14 12:26:17 -70.129709 0.159354 BFGS: 15 12:26:17 -70.135625 0.154141 BFGS: 16 12:26:17 -70.139657 0.151775 BFGS: 17 12:26:17 -70.144939 0.152306 BFGS: 18 12:26:17 -70.152573 0.155989 BFGS: 19 12:26:17 -70.162517 0.158989 BFGS: 20 12:26:17 -70.168740 0.156885 BFGS: 21 12:26:17 -70.175850 0.150349 BFGS: 22 12:26:17 -70.187611 0.150293 BFGS: 23 12:26:17 -70.199168 0.167800 BFGS: 24 12:26:17 -70.211578 0.164926 BFGS: 25 12:26:17 -70.221345 0.143531 BFGS: 26 12:26:17 -70.231143 0.118390 BFGS: 27 12:26:17 -70.237684 0.136814 BFGS: 28 12:26:17 -70.238937 0.151710 BFGS: 29 12:26:18 -70.243546 0.151738 BFGS: 30 12:26:18 -70.252564 0.127945 BFGS: 31 12:26:18 -70.259089 0.083334 BFGS: 32 12:26:18 -70.264136 0.053565 BFGS: 33 12:26:18 -70.270594 0.044766 BFGS: 34 12:26:18 -70.271041 0.048236 BFGS: 35 12:26:18 -70.271452 0.050449 BFGS: 36 12:26:18 -70.272217 0.053477 BFGS: 37 12:26:18 -70.273035 0.054162 BFGS: 38 12:26:18 -70.273425 0.052293 BFGS: 39 12:26:18 -70.273493 0.049834 BFGS: 40 12:26:18 -70.273946 0.046085 BFGS: 41 12:26:18 -70.272370 0.044939 BFGS: 42 12:26:18 -70.274047 0.052860 BFGS: 43 12:26:18 -70.274107 0.057368 BFGS: 44 12:26:18 -70.278384 0.069330 BFGS: 45 12:26:18 -70.281693 0.077868 BFGS: 46 12:26:18 -70.285094 0.083251 BFGS: 47 12:26:18 -70.288260 0.086956 BFGS: 48 12:26:18 -70.291363 0.094660 BFGS: 49 12:26:18 -70.294788 0.104042 BFGS: 50 12:26:18 -70.297760 0.112352 BFGS: 51 12:26:18 -70.302031 0.119954 BFGS: 52 12:26:18 -70.305529 0.126893 BFGS: 53 12:26:18 -70.307574 0.133332 BFGS: 54 12:26:18 -70.311865 0.139917 BFGS: 55 12:26:18 -70.314836 0.145229 BFGS: 56 12:26:18 -70.317857 0.150778 BFGS: 57 12:26:18 -70.323515 0.156932 BFGS: 58 12:26:18 -70.327603 0.161635 BFGS: 59 12:26:18 -70.333409 0.166287 BFGS: 60 12:26:18 -70.334333 0.171261 BFGS: 61 12:26:18 -70.340013 0.173807 BFGS: 62 12:26:18 -70.340283 0.176449 BFGS: 63 12:26:18 -70.343974 0.178309 BFGS: 64 12:26:18 -70.347844 0.179557 BFGS: 65 12:26:18 -70.352174 0.177526 BFGS: 66 12:26:18 -70.355842 0.171642 BFGS: 67 12:26:18 -70.362033 0.160805 BFGS: 68 12:26:18 -70.365350 0.146517 BFGS: 69 12:26:18 -70.372321 0.121110 BFGS: 70 12:26:18 -70.377541 0.119212 BFGS: 71 12:26:18 -70.382867 0.123872 BFGS: 72 12:26:18 -70.388970 0.103001 BFGS: 73 12:26:18 -70.396260 0.071372 BFGS: 74 12:26:19 -70.400069 0.066035 BFGS: 75 12:26:19 -70.401862 0.076091 BFGS: 76 12:26:19 -70.403701 0.085923 BFGS: 77 12:26:19 -70.405914 0.093457 BFGS: 78 12:26:19 -70.408825 0.097872 BFGS: 79 12:26:19 -70.413319 0.098311 BFGS: 80 12:26:19 -70.418359 0.092709 BFGS: 81 12:26:19 -70.422078 0.095484 BFGS: 82 12:26:19 -70.425806 0.093309 BFGS: 83 12:26:19 -70.428698 0.087144 BFGS: 84 12:26:19 -70.431086 0.075761 BFGS: 85 12:26:19 -70.431549 0.070544 BFGS: 86 12:26:19 -70.432272 0.061121 BFGS: 87 12:26:19 -70.433266 0.051226 BFGS: 88 12:26:19 -70.434944 0.033802 BFGS: 89 12:26:19 -70.437017 0.030669 BFGS: 90 12:26:19 -70.438213 0.020293 BFGS: 91 12:26:19 -70.436138 0.017556 BFGS: 92 12:26:19 -70.436185 0.016064 BFGS: 93 12:26:19 -70.436223 0.014958 BFGS: 94 12:26:19 -70.436386 0.012318 BFGS: 95 12:26:19 -70.436559 0.011917 BFGS: 96 12:26:19 -70.436724 0.007778 BFGS: 97 12:26:19 -70.434106 0.005128 BFGS: 98 12:26:19 -70.434116 0.002872 BFGS: 99 12:26:19 -70.434121 0.003276 BFGS: 100 12:26:19 -70.434122 0.003267 BFGS: 101 12:26:19 -70.434125 0.003917 BFGS: 102 12:26:19 -70.434131 0.004722 BFGS: 103 12:26:19 -70.434146 0.006122 BFGS: 104 12:26:19 -70.431585 0.007683 BFGS: 105 12:26:19 -70.434184 0.014185 BFGS: 106 12:26:19 -70.434313 0.009984 BFGS: 107 12:26:19 -70.434393 0.006589 BFGS: 108 12:26:19 -70.434450 0.002420 BFGS: 109 12:26:19 -70.434466 0.000978 BFGS: 110 12:26:19 -70.434469 0.000236 BFGS: 111 12:26:19 -70.434469 0.000125 BFGS: 112 12:26:20 -70.434469 0.000040 BFGS: 113 12:26:20 -70.434469 0.000006 BFGS: 114 12:26:20 -70.434469 0.000002 BFGS: 115 12:26:20 -70.434469 0.000001 BFGS: 116 12:26:20 -70.434469 0.000000 BFGS: 117 12:26:20 -70.434469 0.000000 BFGS: 118 12:26:20 -70.434469 0.000000 Minimization converged after 118 steps. Maximum force component: 2.347929618608989e-09 eV/Angstrom Maximum stress component: 7.915714876481885e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [2.86563635e-01 2.77828106e-33 6.21450387e-01] [7.13436365e-01 1.66696863e-33 3.78549613e-01] [7.86563635e-01 5.00000000e-01 6.21450387e-01] [2.13436365e-01 5.00000000e-01 3.78549613e-01] [5.34872425e-01 2.22262485e-33 6.65016722e-01] [4.65127575e-01 1.66696863e-33 3.34983278e-01] [3.48724248e-02 5.00000000e-01 6.65016722e-01] [9.65127575e-01 5.00000000e-01 3.34983278e-01] [1.00000000e+00 7.40874949e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.15428991e-01 5.55656212e-34 1.43697141e-01] [8.45710088e-02 0.00000000e+00 8.56302859e-01] [4.15428991e-01 5.00000000e-01 1.43697141e-01] [5.84571009e-01 5.00000000e-01 8.56302859e-01] [6.64968579e-01 9.26093686e-35 6.66256328e-02] [3.35031421e-01 5.18612464e-33 9.33374367e-01] [1.64968579e-01 5.00000000e-01 6.66256328e-02] [8.35031421e-01 5.00000000e-01 9.33374367e-01]] cellpar = Cell([[12.645397020888803, -3.933005531736392e-18, -1.242625210582355], [-3.950850575139216e-19, 4.159255102278213, 7.803504568265125e-18], [-9.063120532705915, 1.2990265942634307e-17, 6.433708458597364]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.48476342e-09 -4.11431442e-27 -2.34792962e-09] [ 1.48476342e-09 4.11431442e-27 2.34792962e-09] [-1.48476342e-09 -4.11431442e-27 -2.34792962e-09] [ 1.48476342e-09 4.11431442e-27 2.34792962e-09] [ 4.06444304e-10 -1.40695444e-28 -4.77233146e-11] [-4.06444304e-10 1.40695444e-28 4.77233146e-11] [ 4.06444304e-10 -1.40695444e-28 -4.77233146e-11] [-4.06444304e-10 1.40695444e-28 4.77233146e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.23930943e-10 1.52141135e-27 8.06046636e-10] [ 3.23930943e-10 -1.52141135e-27 -8.06046636e-10] [-3.23930943e-10 1.52141135e-27 8.06046636e-10] [ 3.23930943e-10 -1.52141135e-27 -8.06046636e-10] [ 1.42376769e-09 -1.94786831e-28 -4.73704035e-12] [-1.42376769e-09 1.94786831e-28 4.73704035e-12] [ 1.42376769e-09 -1.94786831e-28 -4.73704035e-12] [-1.42376769e-09 1.94786831e-28 4.73704035e-12]] stress = [-6.84144901e-12 -7.91571488e-11 -6.37132831e-11 2.06331826e-30 1.88796251e-12 3.17515568e-32] energy per atom = -3.521723448591718 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0