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 16:08:23 -69.571971 0.6991 BFGS: 1 16:08:23 -69.616594 0.6537 BFGS: 2 16:08:23 -69.785319 0.6050 BFGS: 3 16:08:23 -69.870304 0.5621 BFGS: 4 16:08:23 -69.910426 0.5163 BFGS: 5 16:08:23 -69.938314 0.4740 BFGS: 6 16:08:23 -69.974829 0.4171 BFGS: 7 16:08:23 -70.013599 0.3591 BFGS: 8 16:08:23 -70.047587 0.3018 BFGS: 9 16:08:23 -70.071269 0.2469 BFGS: 10 16:08:23 -70.086202 0.1955 BFGS: 11 16:08:23 -70.093990 0.2052 BFGS: 12 16:08:23 -70.109252 0.1857 BFGS: 13 16:08:23 -70.118876 0.1609 BFGS: 14 16:08:23 -70.129709 0.1594 BFGS: 15 16:08:23 -70.135625 0.1541 BFGS: 16 16:08:24 -70.139657 0.1518 BFGS: 17 16:08:24 -70.144939 0.1523 BFGS: 18 16:08:24 -70.152573 0.1560 BFGS: 19 16:08:24 -70.162517 0.1590 BFGS: 20 16:08:24 -70.168740 0.1569 BFGS: 21 16:08:24 -70.175850 0.1503 BFGS: 22 16:08:24 -70.187611 0.1503 BFGS: 23 16:08:24 -70.199168 0.1678 BFGS: 24 16:08:24 -70.211578 0.1649 BFGS: 25 16:08:24 -70.221345 0.1435 BFGS: 26 16:08:24 -70.231143 0.1184 BFGS: 27 16:08:24 -70.237684 0.1368 BFGS: 28 16:08:24 -70.238937 0.1517 BFGS: 29 16:08:24 -70.243546 0.1517 BFGS: 30 16:08:24 -70.252564 0.1279 BFGS: 31 16:08:24 -70.259089 0.0833 BFGS: 32 16:08:24 -70.264136 0.0536 BFGS: 33 16:08:24 -70.270594 0.0448 BFGS: 34 16:08:24 -70.271041 0.0482 BFGS: 35 16:08:24 -70.271452 0.0504 BFGS: 36 16:08:24 -70.272217 0.0535 BFGS: 37 16:08:24 -70.273035 0.0542 BFGS: 38 16:08:24 -70.273425 0.0523 BFGS: 39 16:08:24 -70.273493 0.0498 BFGS: 40 16:08:24 -70.273946 0.0461 BFGS: 41 16:08:24 -70.272370 0.0449 BFGS: 42 16:08:24 -70.274047 0.0529 BFGS: 43 16:08:24 -70.274107 0.0574 BFGS: 44 16:08:24 -70.278384 0.0693 BFGS: 45 16:08:24 -70.281693 0.0779 BFGS: 46 16:08:24 -70.285094 0.0833 BFGS: 47 16:08:24 -70.288260 0.0870 BFGS: 48 16:08:24 -70.291363 0.0947 BFGS: 49 16:08:24 -70.294788 0.1040 BFGS: 50 16:08:24 -70.297760 0.1124 BFGS: 51 16:08:24 -70.302031 0.1200 BFGS: 52 16:08:24 -70.305529 0.1269 BFGS: 53 16:08:24 -70.307574 0.1333 BFGS: 54 16:08:24 -70.311865 0.1399 BFGS: 55 16:08:24 -70.314836 0.1452 BFGS: 56 16:08:24 -70.317857 0.1508 BFGS: 57 16:08:24 -70.323515 0.1569 BFGS: 58 16:08:24 -70.327603 0.1616 BFGS: 59 16:08:24 -70.333409 0.1663 BFGS: 60 16:08:24 -70.334333 0.1713 BFGS: 61 16:08:24 -70.340013 0.1738 BFGS: 62 16:08:24 -70.340283 0.1764 BFGS: 63 16:08:24 -70.343974 0.1783 BFGS: 64 16:08:24 -70.347844 0.1796 BFGS: 65 16:08:24 -70.352174 0.1775 BFGS: 66 16:08:24 -70.355842 0.1716 BFGS: 67 16:08:24 -70.362033 0.1608 BFGS: 68 16:08:24 -70.365350 0.1465 BFGS: 69 16:08:24 -70.372321 0.1211 BFGS: 70 16:08:24 -70.377541 0.1192 BFGS: 71 16:08:24 -70.382867 0.1239 BFGS: 72 16:08:24 -70.388970 0.1030 BFGS: 73 16:08:24 -70.396260 0.0714 BFGS: 74 16:08:24 -70.400069 0.0660 BFGS: 75 16:08:24 -70.401862 0.0761 BFGS: 76 16:08:24 -70.403701 0.0859 BFGS: 77 16:08:24 -70.405914 0.0935 BFGS: 78 16:08:24 -70.408825 0.0979 BFGS: 79 16:08:24 -70.413319 0.0983 BFGS: 80 16:08:24 -70.418359 0.0927 BFGS: 81 16:08:24 -70.422078 0.0955 BFGS: 82 16:08:24 -70.425806 0.0933 BFGS: 83 16:08:24 -70.428698 0.0871 BFGS: 84 16:08:24 -70.431086 0.0758 BFGS: 85 16:08:24 -70.431549 0.0705 BFGS: 86 16:08:24 -70.432272 0.0611 BFGS: 87 16:08:24 -70.433266 0.0512 BFGS: 88 16:08:24 -70.434944 0.0338 BFGS: 89 16:08:24 -70.437017 0.0307 BFGS: 90 16:08:24 -70.438213 0.0203 BFGS: 91 16:08:24 -70.436138 0.0176 BFGS: 92 16:08:24 -70.436185 0.0161 BFGS: 93 16:08:24 -70.436223 0.0150 BFGS: 94 16:08:24 -70.436386 0.0123 BFGS: 95 16:08:24 -70.436559 0.0119 BFGS: 96 16:08:24 -70.436724 0.0078 BFGS: 97 16:08:24 -70.434106 0.0051 BFGS: 98 16:08:24 -70.434116 0.0029 BFGS: 99 16:08:24 -70.434121 0.0033 BFGS: 100 16:08:24 -70.434122 0.0033 BFGS: 101 16:08:24 -70.434125 0.0039 BFGS: 102 16:08:24 -70.434131 0.0047 BFGS: 103 16:08:24 -70.434146 0.0061 BFGS: 104 16:08:24 -70.431585 0.0077 BFGS: 105 16:08:24 -70.434184 0.0142 BFGS: 106 16:08:24 -70.434313 0.0100 BFGS: 107 16:08:24 -70.434393 0.0066 BFGS: 108 16:08:24 -70.434450 0.0024 BFGS: 109 16:08:24 -70.434466 0.0010 BFGS: 110 16:08:24 -70.434469 0.0002 BFGS: 111 16:08:24 -70.434469 0.0001 BFGS: 112 16:08:24 -70.434469 0.0000 BFGS: 113 16:08:24 -70.434469 0.0000 BFGS: 114 16:08:24 -70.434469 0.0000 BFGS: 115 16:08:24 -70.434469 0.0000 BFGS: 116 16:08:24 -70.434469 0.0000 BFGS: 117 16:08:24 -70.434469 0.0000 BFGS: 118 16:08:24 -70.434469 0.0000 Minimization converged after 118 steps. Maximum force component: 2.3479349232866526e-09 eV/Angstrom Maximum stress component: 7.915736544617027e-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 6.00867274e-17] [2.86563635e-01 1.15761711e-33 6.21450387e-01] [7.13436365e-01 0.00000000e+00 3.78549613e-01] [7.86563635e-01 5.00000000e-01 6.21450387e-01] [2.13436365e-01 5.00000000e-01 3.78549613e-01] [5.34872425e-01 0.00000000e+00 6.65016722e-01] [4.65127575e-01 0.00000000e+00 3.34983278e-01] [3.48724248e-02 5.00000000e-01 6.65016722e-01] [9.65127575e-01 5.00000000e-01 3.34983278e-01] [1.00000000e+00 1.52805458e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.15428991e-01 0.00000000e+00 1.43697141e-01] [8.45710088e-02 5.92699959e-33 8.56302859e-01] [4.15428991e-01 5.00000000e-01 1.43697141e-01] [5.84571009e-01 5.00000000e-01 8.56302859e-01] [6.64968579e-01 0.00000000e+00 6.66256328e-02] [3.35031421e-01 0.00000000e+00 9.33374367e-01] [1.64968579e-01 5.00000000e-01 6.66256328e-02] [8.35031421e-01 5.00000000e-01 9.33374367e-01]] cellpar = Cell([[12.645397020881493, 2.4872402512715125e-17, -1.2426252106567164], [8.001919536236122e-18, 4.159255102278213, 1.3675347429648578e-18], [-9.063120532668078, -1.5185240626294823e-17, 6.433708458650659]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.48476488e-09 -4.10864850e-27 -2.34793492e-09] [ 1.48476488e-09 4.10864850e-27 2.34793492e-09] [-1.48476488e-09 -4.10864850e-27 -2.34793492e-09] [ 1.48476488e-09 4.10864850e-27 2.34793492e-09] [ 4.06442513e-10 7.95727581e-28 -4.77256479e-11] [-4.06442513e-10 -7.95727581e-28 4.77256479e-11] [ 4.06442513e-10 7.95727581e-28 -4.77256479e-11] [-4.06442513e-10 -7.95727581e-28 4.77256479e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.23919564e-10 -2.68229538e-28 8.06046433e-10] [ 3.23919564e-10 2.68229538e-28 -8.06046433e-10] [-3.23919564e-10 -2.68229538e-28 8.06046433e-10] [ 3.23919564e-10 2.68229538e-28 -8.06046433e-10] [ 1.42376843e-09 2.86483764e-27 -4.73206060e-12] [-1.42376843e-09 -2.86483764e-27 4.73206060e-12] [ 1.42376843e-09 2.86483764e-27 -4.73206060e-12] [-1.42376843e-09 -2.86483764e-27 4.73206060e-12]] stress = [-6.84148861e-12 -7.91573654e-11 -6.37133897e-11 -4.17896502e-29 1.88786960e-12 -6.43087071e-31] 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