element(s): ['Mg', 'Pb'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9091'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Pb'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[6.9091, 0, 0], [0, 6.9091, 0], [0, 0, 6.9091]] ========================================= Step Time Energy fmax BFGS: 0 15:52:10 -17.556932 0.704869 BFGS: 1 15:52:11 -17.577932 0.685467 BFGS: 2 15:52:11 -17.673751 0.593294 BFGS: 3 15:52:11 -17.756078 0.504880 BFGS: 4 15:52:12 -17.825354 0.419353 BFGS: 5 15:52:12 -17.882025 0.336749 BFGS: 6 15:52:12 -17.926528 0.257123 BFGS: 7 15:52:12 -17.959313 0.180520 BFGS: 8 15:52:13 -17.980837 0.106984 BFGS: 9 15:52:13 -17.991563 0.036556 BFGS: 10 15:52:13 -17.993029 0.001239 BFGS: 11 15:52:14 -17.993031 0.000015 BFGS: 12 15:52:14 -17.993031 0.000000 Minimization converged after 12 steps. Maximum force component: 1.9054505609507437e-31 eV/Angstrom Maximum stress component: 2.272966438712186e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Pb', 'Pb', 'Pb', 'Pb'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [1.69737182e-64 1.00000000e+00 1.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00]] cellpar = Cell([[7.160674278686108, 2.2001006573360207e-33, 4.881099863934338e-32], [4.2898792556140224e-32, 7.160674278686108, 3.9093261270531056e-17], [-4.2272361443631867e-32, 3.9093261270531124e-17, 7.160674278686108]]) forces = [[ 3.12595026e-32 -4.04534739e-32 -7.83786057e-32] [ 2.13759834e-32 4.15452580e-32 1.01133685e-32] [ 4.34415146e-32 -2.75819140e-32 9.56173020e-32] [ 4.04534739e-32 1.44517737e-32 3.67758854e-32] [ 1.83879427e-33 -7.17129765e-32 9.65366991e-32] [ 7.81487564e-33 4.59698567e-34 1.48252788e-32] [ 2.48237226e-32 6.20593066e-33 -1.90545056e-31] [ 2.12610587e-33 -2.39043255e-32 -1.21446615e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.27296644e-10 -2.27296644e-10 -2.27296644e-10 -7.13127202e-27 1.60258607e-34 8.22399730e-51] energy per atom = -1.4994192409101903 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0