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 12:26:34 -70.577240 0.757445 BFGS: 1 12:26:34 -70.622126 0.740272 BFGS: 2 12:26:34 -70.780135 0.662656 BFGS: 3 12:26:34 -70.875839 0.652892 BFGS: 4 12:26:34 -70.926406 0.618565 BFGS: 5 12:26:34 -70.959005 0.572762 BFGS: 6 12:26:34 -70.999320 0.515836 BFGS: 7 12:26:34 -71.046649 0.452752 BFGS: 8 12:26:34 -71.097341 0.382493 BFGS: 9 12:26:34 -71.145396 0.313051 BFGS: 10 12:26:34 -71.184530 0.237393 BFGS: 11 12:26:34 -71.208486 0.231841 BFGS: 12 12:26:34 -71.215460 0.240344 BFGS: 13 12:26:34 -71.223698 0.239068 BFGS: 14 12:26:34 -71.240868 0.230211 BFGS: 15 12:26:34 -71.256319 0.220177 BFGS: 16 12:26:34 -71.265414 0.214929 BFGS: 17 12:26:34 -71.270463 0.214890 BFGS: 18 12:26:34 -71.275593 0.214810 BFGS: 19 12:26:34 -71.282348 0.208844 BFGS: 20 12:26:34 -71.291475 0.190362 BFGS: 21 12:26:34 -71.299120 0.166378 BFGS: 22 12:26:34 -71.305769 0.165220 BFGS: 23 12:26:34 -71.311916 0.171034 BFGS: 24 12:26:34 -71.318476 0.161448 BFGS: 25 12:26:34 -71.326182 0.163974 BFGS: 26 12:26:34 -71.334036 0.153854 BFGS: 27 12:26:34 -71.341070 0.136142 BFGS: 28 12:26:34 -71.346020 0.120217 BFGS: 29 12:26:34 -71.348172 0.098603 BFGS: 30 12:26:34 -71.349682 0.071233 BFGS: 31 12:26:34 -71.353188 0.068780 BFGS: 32 12:26:34 -71.355169 0.062370 BFGS: 33 12:26:34 -71.357046 0.043893 BFGS: 34 12:26:34 -71.357525 0.046284 BFGS: 35 12:26:35 -71.358165 0.047748 BFGS: 36 12:26:35 -71.358757 0.042776 BFGS: 37 12:26:35 -71.359258 0.031853 BFGS: 38 12:26:35 -71.359491 0.023996 BFGS: 39 12:26:35 -71.359618 0.019486 BFGS: 40 12:26:35 -71.359718 0.020964 BFGS: 41 12:26:35 -71.359793 0.021001 BFGS: 42 12:26:35 -71.359839 0.019946 BFGS: 43 12:26:35 -71.359880 0.018271 BFGS: 44 12:26:35 -71.359946 0.015569 BFGS: 45 12:26:35 -71.360046 0.017065 BFGS: 46 12:26:35 -71.360146 0.014071 BFGS: 47 12:26:35 -71.360201 0.009073 BFGS: 48 12:26:35 -71.360223 0.011122 BFGS: 49 12:26:35 -71.360240 0.010600 BFGS: 50 12:26:35 -71.360260 0.007382 BFGS: 51 12:26:35 -71.360275 0.002853 BFGS: 52 12:26:35 -71.360279 0.001752 BFGS: 53 12:26:35 -71.360280 0.001166 BFGS: 54 12:26:35 -71.360280 0.000797 BFGS: 55 12:26:35 -71.360280 0.000725 BFGS: 56 12:26:35 -71.360280 0.000683 BFGS: 57 12:26:35 -71.360280 0.000648 BFGS: 58 12:26:35 -71.360280 0.000627 BFGS: 59 12:26:35 -71.360280 0.000588 BFGS: 60 12:26:35 -71.360280 0.000510 BFGS: 61 12:26:35 -71.360281 0.000544 BFGS: 62 12:26:35 -71.360281 0.000559 BFGS: 63 12:26:35 -71.360281 0.000332 BFGS: 64 12:26:35 -71.360281 0.000085 BFGS: 65 12:26:35 -71.360281 0.000008 BFGS: 66 12:26:35 -71.360281 0.000001 BFGS: 67 12:26:35 -71.360281 0.000000 BFGS: 68 12:26:35 -71.360281 0.000000 BFGS: 69 12:26:35 -71.360281 0.000000 Minimization converged after 69 steps. Maximum force component: 6.965057505574357e-09 eV/Angstrom Maximum stress component: 3.638292237573505e-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 9.29960591e-34 6.48083053e-01] [7.01004266e-01 6.11816178e-35 3.51916947e-01] [7.98995734e-01 5.00000000e-01 6.48083053e-01] [2.01004266e-01 5.00000000e-01 3.51916947e-01] [6.16877588e-01 1.02785118e-33 7.34782182e-01] [3.83122412e-01 2.69199118e-34 2.65217818e-01] [1.16877588e-01 5.00000000e-01 7.34782182e-01] [8.83122412e-01 5.00000000e-01 2.65217818e-01] [1.00000000e+00 4.89452943e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.66232779e-01 3.30380736e-34 2.06739210e-01] [3.37672212e-02 3.67089707e-34 7.93260790e-01] [4.66232779e-01 5.00000000e-01 2.06739210e-01] [5.33767221e-01 5.00000000e-01 7.93260790e-01] [6.58552816e-01 0.00000000e+00 4.46504103e-02] [3.41447184e-01 7.34179414e-34 9.55349590e-01] [1.58552816e-01 5.00000000e-01 4.46504103e-02] [8.41447184e-01 5.00000000e-01 9.55349590e-01]] cellpar = Cell([[11.786966307459275, 1.0100807101096587e-18, -0.3186776736723007], [2.583183314613367e-19, 3.9348623270615612, 7.846172573350317e-19], [-8.076061622720083, 2.296759620199409e-19, 6.01454147577631]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.41928561e-09 7.88857949e-28 5.76370671e-09] [ 1.41928561e-09 -7.88857949e-28 -5.76370671e-09] [-1.41928561e-09 7.88857949e-28 5.76370671e-09] [ 1.41928561e-09 -7.88857949e-28 -5.76370671e-09] [-2.14172144e-10 2.74669139e-28 1.84823326e-09] [ 2.14172144e-10 -2.74693389e-28 -1.84823326e-09] [-2.14172144e-10 2.74675202e-28 1.84823326e-09] [ 2.14172144e-10 -2.74693389e-28 -1.84823326e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.93495390e-09 -1.64174447e-27 -6.96505751e-09] [ 5.93495390e-09 1.64172022e-27 6.96505751e-09] [-5.93495390e-09 -1.64174447e-27 -6.96505751e-09] [ 5.93495390e-09 1.64173234e-27 6.96505751e-09] [ 3.13441780e-09 -5.34476802e-28 -5.13469987e-09] [-3.13441780e-09 5.34476802e-28 5.13469987e-09] [ 3.13441780e-09 -5.34476802e-28 -5.13469987e-09] [-3.13441780e-09 5.34476802e-28 5.13469987e-09]] stress = [ 1.95537707e-10 2.19752026e-10 3.63829224e-10 4.47837895e-30 2.75608305e-12 -1.14555010e-29] energy per atom = -3.568014057773982 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0