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_002 ==== 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 17:10:41 -22.433998 0.019553 BFGS: 1 17:10:42 -22.434014 0.019059 BFGS: 2 17:10:42 -22.434302 0.001895 BFGS: 3 17:10:42 -22.434305 0.000172 BFGS: 4 17:10:42 -22.434305 0.000001 BFGS: 5 17:10:42 -22.434305 0.000000 Minimization converged after 5 steps. Maximum force component: 7.457918765254697e-32 eV/Angstrom Maximum stress component: 4.155312583798889e-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] [0.00000000e+00 1.00000000e+00 1.00000000e+00] [1.63235317e-49 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([[6.914951460007125, 1.9310918468759625e-33, -1.1191001519079922e-33], [2.197389459354739e-39, 6.914951460007125, -3.7360812521784506e-20], [-1.0156485918384115e-32, -3.7360812521775755e-20, 6.914951460007125]]) forces = [[ 2.06424537e-32 9.76632219e-33 -4.08409837e-32] [ 2.24181487e-32 1.35396739e-32 -4.83876872e-32] [ 3.96201934e-32 6.21493230e-33 2.04204919e-32] [ 2.25291296e-32 -1.36506549e-32 1.59812545e-32] [ 1.17639790e-32 5.32708483e-33 5.68222382e-32] [ 2.33059961e-32 2.21961868e-32 7.45791877e-32] [ 2.70793479e-32 2.48597292e-32 -9.32239846e-33] [ 2.00875491e-32 -1.06541697e-32 -1.48714452e-32] [ 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 = [ 4.15531258e-11 4.15531258e-11 4.15531258e-11 1.09786340e-26 -1.07406594e-35 -1.42594289e-51] energy per atom = -1.869525413534934 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0