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: MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_001 ==== 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 15:27:27 -22.433998 0.019553 BFGS: 1 15:27:28 -22.434014 0.019059 BFGS: 2 15:27:28 -22.434302 0.001895 BFGS: 3 15:27:28 -22.434305 0.000172 BFGS: 4 15:27:28 -22.434305 0.000001 BFGS: 5 15:27:28 -22.434305 0.000000 Minimization converged after 5 steps. Maximum force component: 1.2496453169161888e-31 eV/Angstrom Maximum stress component: 4.1553220001795304e-11 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] [2.74638739e-66 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([[6.914951460007126, 3.404717755668762e-33, 9.149906050727178e-35], [1.6617926898288335e-33, 6.914951460007126, 4.0558024654028747e-22], [-5.051133555924413e-35, 4.0558024654026434e-22, 6.914951460007126]]) forces = [[ 4.43923736e-33 4.55021829e-33 -4.43923736e-33] [ 1.77569494e-32 -9.61094888e-32 -6.21493230e-33] [ 2.53036530e-32 5.88198950e-33 1.99765681e-32] [ 1.68691020e-32 -9.12263278e-32 -3.26283946e-32] [-2.48597292e-32 9.78851838e-32 1.42055596e-32] [-1.15420171e-32 -3.06307378e-32 -1.77569494e-33] [-1.59812545e-32 -1.90887206e-32 -5.37147721e-32] [-2.57475767e-32 7.01399503e-32 1.24964532e-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 = [ 4.15532200e-11 4.15532200e-11 4.15532200e-11 -5.19386241e-29 -1.27479280e-61 1.02533683e-60] energy per atom = -1.8695254135349335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0