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_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 ==== 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 -70.577240 0.7574 BFGS: 1 16:08:23 -70.622126 0.7403 BFGS: 2 16:08:23 -70.780135 0.6627 BFGS: 3 16:08:23 -70.875839 0.6529 BFGS: 4 16:08:23 -70.926406 0.6186 BFGS: 5 16:08:23 -70.959005 0.5728 BFGS: 6 16:08:23 -70.999320 0.5158 BFGS: 7 16:08:23 -71.046649 0.4528 BFGS: 8 16:08:23 -71.097341 0.3825 BFGS: 9 16:08:23 -71.145396 0.3131 BFGS: 10 16:08:23 -71.184530 0.2374 BFGS: 11 16:08:23 -71.208486 0.2318 BFGS: 12 16:08:23 -71.215460 0.2403 BFGS: 13 16:08:23 -71.223698 0.2391 BFGS: 14 16:08:23 -71.240868 0.2302 BFGS: 15 16:08:23 -71.256319 0.2202 BFGS: 16 16:08:23 -71.265414 0.2149 BFGS: 17 16:08:23 -71.270463 0.2149 BFGS: 18 16:08:23 -71.275593 0.2148 BFGS: 19 16:08:23 -71.282348 0.2088 BFGS: 20 16:08:23 -71.291475 0.1904 BFGS: 21 16:08:23 -71.299120 0.1664 BFGS: 22 16:08:23 -71.305769 0.1652 BFGS: 23 16:08:23 -71.311916 0.1710 BFGS: 24 16:08:23 -71.318476 0.1614 BFGS: 25 16:08:23 -71.326182 0.1640 BFGS: 26 16:08:23 -71.334036 0.1539 BFGS: 27 16:08:23 -71.341070 0.1361 BFGS: 28 16:08:23 -71.346020 0.1202 BFGS: 29 16:08:23 -71.348172 0.0986 BFGS: 30 16:08:23 -71.349682 0.0712 BFGS: 31 16:08:23 -71.353188 0.0688 BFGS: 32 16:08:23 -71.355169 0.0624 BFGS: 33 16:08:23 -71.357046 0.0439 BFGS: 34 16:08:23 -71.357525 0.0463 BFGS: 35 16:08:23 -71.358165 0.0477 BFGS: 36 16:08:23 -71.358757 0.0428 BFGS: 37 16:08:23 -71.359258 0.0319 BFGS: 38 16:08:23 -71.359491 0.0240 BFGS: 39 16:08:23 -71.359618 0.0195 BFGS: 40 16:08:23 -71.359718 0.0210 BFGS: 41 16:08:23 -71.359793 0.0210 BFGS: 42 16:08:23 -71.359839 0.0199 BFGS: 43 16:08:23 -71.359880 0.0183 BFGS: 44 16:08:23 -71.359946 0.0156 BFGS: 45 16:08:23 -71.360046 0.0171 BFGS: 46 16:08:23 -71.360146 0.0141 BFGS: 47 16:08:23 -71.360201 0.0091 BFGS: 48 16:08:23 -71.360223 0.0111 BFGS: 49 16:08:23 -71.360240 0.0106 BFGS: 50 16:08:23 -71.360260 0.0074 BFGS: 51 16:08:23 -71.360275 0.0029 BFGS: 52 16:08:23 -71.360279 0.0018 BFGS: 53 16:08:23 -71.360280 0.0012 BFGS: 54 16:08:23 -71.360280 0.0008 BFGS: 55 16:08:23 -71.360280 0.0007 BFGS: 56 16:08:23 -71.360280 0.0007 BFGS: 57 16:08:23 -71.360280 0.0006 BFGS: 58 16:08:23 -71.360280 0.0006 BFGS: 59 16:08:23 -71.360280 0.0006 BFGS: 60 16:08:23 -71.360280 0.0005 BFGS: 61 16:08:23 -71.360281 0.0005 BFGS: 62 16:08:23 -71.360281 0.0006 BFGS: 63 16:08:23 -71.360281 0.0003 BFGS: 64 16:08:23 -71.360281 0.0001 BFGS: 65 16:08:23 -71.360281 0.0000 BFGS: 66 16:08:23 -71.360281 0.0000 BFGS: 67 16:08:23 -71.360281 0.0000 BFGS: 68 16:08:23 -71.360281 0.0000 BFGS: 69 16:08:23 -71.360281 0.0000 Minimization converged after 69 steps. Maximum force component: 6.965058524724401e-09 eV/Angstrom Maximum stress component: 3.638295508425956e-10 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 0.00000000e+00] [2.98995734e-01 4.69874825e-33 6.48083053e-01] [7.01004266e-01 3.52406119e-33 3.51916947e-01] [7.98995734e-01 5.00000000e-01 6.48083053e-01] [2.01004266e-01 5.00000000e-01 3.51916947e-01] [6.16877588e-01 7.83124708e-33 7.34782182e-01] [3.83122412e-01 4.11140472e-33 2.65217818e-01] [1.16877588e-01 5.00000000e-01 7.34782182e-01] [8.83122412e-01 5.00000000e-01 2.65217818e-01] [7.53525883e-17 3.13249883e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.66232779e-01 5.09031060e-33 2.06739210e-01] [3.37672212e-02 2.34937412e-33 7.93260790e-01] [4.66232779e-01 5.00000000e-01 2.06739210e-01] [5.33767221e-01 5.00000000e-01 7.93260790e-01] [6.58552816e-01 5.87343531e-33 4.46504103e-02] [3.41447184e-01 8.61437179e-33 9.55349590e-01] [1.58552816e-01 5.00000000e-01 4.46504103e-02] [8.41447184e-01 5.00000000e-01 9.55349590e-01]] cellpar = Cell([[11.786966307459283, -1.5136269933262316e-17, -0.3186776736719986], [-5.132016693600914e-18, 3.9348623270615617, 1.2060785104523134e-17], [-8.076061622720234, 2.6961377977061044e-17, 6.014541475776104]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.41927969e-09 1.82102547e-26 5.76371526e-09] [ 1.41927969e-09 -1.82102547e-26 -5.76371526e-09] [-1.41927969e-09 1.82102547e-26 5.76371526e-09] [ 1.41927969e-09 -1.82102547e-26 -5.76371526e-09] [-2.14172853e-10 5.54866856e-27 1.84823438e-09] [ 2.14172853e-10 -5.54866856e-27 -1.84823438e-09] [-2.14172853e-10 5.54866856e-27 1.84823438e-09] [ 2.14172853e-10 -5.54866856e-27 -1.84823438e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.93496717e-09 -1.27740071e-26 -6.96505852e-09] [ 5.93496717e-09 1.27740071e-26 6.96505852e-09] [-5.93496717e-09 -1.27740071e-26 -6.96505852e-09] [ 5.93496717e-09 1.27740071e-26 6.96505852e-09] [ 3.13441667e-09 -1.84796228e-26 -5.13471121e-09] [-3.13441667e-09 1.84796228e-26 5.13471121e-09] [ 3.13441667e-09 -1.84796228e-26 -5.13471121e-09] [-3.13441667e-09 1.84796228e-26 5.13471121e-09]] stress = [ 1.95537774e-10 2.19752471e-10 3.63829551e-10 -8.89718678e-29 2.75631598e-12 2.27586711e-28] energy per atom = -3.5680140577739836 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0