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 11:30:07 -69.571971 0.699086 BFGS: 1 11:30:07 -69.616594 0.653670 BFGS: 2 11:30:07 -69.785319 0.604975 BFGS: 3 11:30:07 -69.870304 0.562125 BFGS: 4 11:30:07 -69.910426 0.516299 BFGS: 5 11:30:07 -69.938314 0.473952 BFGS: 6 11:30:07 -69.974829 0.417136 BFGS: 7 11:30:07 -70.013599 0.359082 BFGS: 8 11:30:07 -70.047587 0.301819 BFGS: 9 11:30:07 -70.071269 0.246920 BFGS: 10 11:30:07 -70.086202 0.195459 BFGS: 11 11:30:07 -70.093990 0.205185 BFGS: 12 11:30:07 -70.109252 0.185722 BFGS: 13 11:30:07 -70.118876 0.160896 BFGS: 14 11:30:07 -70.129709 0.159354 BFGS: 15 11:30:07 -70.135625 0.154141 BFGS: 16 11:30:08 -70.139657 0.151775 BFGS: 17 11:30:08 -70.144939 0.152306 BFGS: 18 11:30:08 -70.152573 0.155989 BFGS: 19 11:30:08 -70.162517 0.158989 BFGS: 20 11:30:08 -70.168740 0.156885 BFGS: 21 11:30:08 -70.175850 0.150349 BFGS: 22 11:30:08 -70.187611 0.150293 BFGS: 23 11:30:08 -70.199168 0.167800 BFGS: 24 11:30:08 -70.211578 0.164926 BFGS: 25 11:30:08 -70.221345 0.143531 BFGS: 26 11:30:08 -70.231143 0.118390 BFGS: 27 11:30:08 -70.237684 0.136814 BFGS: 28 11:30:08 -70.238937 0.151710 BFGS: 29 11:30:08 -70.243546 0.151738 BFGS: 30 11:30:08 -70.252564 0.127945 BFGS: 31 11:30:08 -70.259089 0.083334 BFGS: 32 11:30:08 -70.264136 0.053565 BFGS: 33 11:30:08 -70.270594 0.044766 BFGS: 34 11:30:08 -70.271041 0.048236 BFGS: 35 11:30:08 -70.271452 0.050449 BFGS: 36 11:30:08 -70.272217 0.053477 BFGS: 37 11:30:08 -70.273035 0.054162 BFGS: 38 11:30:08 -70.273425 0.052293 BFGS: 39 11:30:08 -70.273493 0.049834 BFGS: 40 11:30:08 -70.273946 0.046085 BFGS: 41 11:30:08 -70.272370 0.044939 BFGS: 42 11:30:08 -70.274047 0.052860 BFGS: 43 11:30:08 -70.274107 0.057368 BFGS: 44 11:30:08 -70.278384 0.069330 BFGS: 45 11:30:08 -70.281693 0.077868 BFGS: 46 11:30:08 -70.285094 0.083251 BFGS: 47 11:30:08 -70.288260 0.086956 BFGS: 48 11:30:08 -70.291363 0.094660 BFGS: 49 11:30:08 -70.294788 0.104042 BFGS: 50 11:30:08 -70.297760 0.112352 BFGS: 51 11:30:08 -70.302031 0.119954 BFGS: 52 11:30:08 -70.305529 0.126893 BFGS: 53 11:30:08 -70.307574 0.133332 BFGS: 54 11:30:08 -70.311865 0.139917 BFGS: 55 11:30:08 -70.314836 0.145229 BFGS: 56 11:30:08 -70.317857 0.150778 BFGS: 57 11:30:08 -70.323515 0.156932 BFGS: 58 11:30:08 -70.327603 0.161635 BFGS: 59 11:30:08 -70.333409 0.166287 BFGS: 60 11:30:08 -70.334333 0.171261 BFGS: 61 11:30:08 -70.340013 0.173807 BFGS: 62 11:30:08 -70.340283 0.176449 BFGS: 63 11:30:08 -70.343974 0.178309 BFGS: 64 11:30:08 -70.347844 0.179557 BFGS: 65 11:30:08 -70.352174 0.177526 BFGS: 66 11:30:08 -70.355842 0.171642 BFGS: 67 11:30:08 -70.362033 0.160805 BFGS: 68 11:30:08 -70.365350 0.146517 BFGS: 69 11:30:08 -70.372321 0.121110 BFGS: 70 11:30:08 -70.377541 0.119212 BFGS: 71 11:30:08 -70.382867 0.123872 BFGS: 72 11:30:08 -70.388970 0.103001 BFGS: 73 11:30:08 -70.396260 0.071372 BFGS: 74 11:30:08 -70.400069 0.066035 BFGS: 75 11:30:08 -70.401862 0.076091 BFGS: 76 11:30:08 -70.403701 0.085923 BFGS: 77 11:30:08 -70.405914 0.093457 BFGS: 78 11:30:08 -70.408825 0.097872 BFGS: 79 11:30:08 -70.413319 0.098311 BFGS: 80 11:30:08 -70.418359 0.092709 BFGS: 81 11:30:08 -70.422078 0.095484 BFGS: 82 11:30:08 -70.425806 0.093309 BFGS: 83 11:30:08 -70.428698 0.087144 BFGS: 84 11:30:08 -70.431086 0.075761 BFGS: 85 11:30:08 -70.431549 0.070544 BFGS: 86 11:30:08 -70.432272 0.061121 BFGS: 87 11:30:08 -70.433266 0.051226 BFGS: 88 11:30:08 -70.434944 0.033802 BFGS: 89 11:30:08 -70.437017 0.030669 BFGS: 90 11:30:08 -70.438213 0.020293 BFGS: 91 11:30:08 -70.436138 0.017556 BFGS: 92 11:30:08 -70.436185 0.016064 BFGS: 93 11:30:08 -70.436223 0.014958 BFGS: 94 11:30:08 -70.436386 0.012318 BFGS: 95 11:30:08 -70.436559 0.011917 BFGS: 96 11:30:08 -70.436724 0.007778 BFGS: 97 11:30:08 -70.434106 0.005128 BFGS: 98 11:30:08 -70.434116 0.002872 BFGS: 99 11:30:08 -70.434121 0.003276 BFGS: 100 11:30:08 -70.434122 0.003267 BFGS: 101 11:30:09 -70.434125 0.003917 BFGS: 102 11:30:09 -70.434131 0.004722 BFGS: 103 11:30:09 -70.434146 0.006122 BFGS: 104 11:30:09 -70.431585 0.007683 BFGS: 105 11:30:09 -70.434184 0.014185 BFGS: 106 11:30:09 -70.434313 0.009984 BFGS: 107 11:30:09 -70.434393 0.006589 BFGS: 108 11:30:09 -70.434450 0.002420 BFGS: 109 11:30:09 -70.434466 0.000978 BFGS: 110 11:30:09 -70.434469 0.000236 BFGS: 111 11:30:09 -70.434469 0.000125 BFGS: 112 11:30:09 -70.434469 0.000040 BFGS: 113 11:30:09 -70.434469 0.000006 BFGS: 114 11:30:09 -70.434469 0.000002 BFGS: 115 11:30:09 -70.434469 0.000001 BFGS: 116 11:30:09 -70.434469 0.000000 BFGS: 117 11:30:09 -70.434469 0.000000 BFGS: 118 11:30:09 -70.434469 0.000000 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