element(s): ['Mn', 'Pd'] AFLOW prototype label: AB3_tI16_139_e_cde Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9538', '3.9808033', '0.87609616', '0.62509211'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0.87609616] [0. 0.5 0. ] [0. 0.5 0.25 ] [0. 0. 0.62509211]] spacegroup = 139 cell = [[3.9538, 0, 0], [0, 3.9538, 0], [0, 0, 15.7393]] ========================================= Step Time Energy fmax BFGS: 0 15:50:08 -147.579147 5.607563 BFGS: 1 15:50:08 -148.387379 5.228610 BFGS: 2 15:50:08 -149.131086 4.818387 BFGS: 3 15:50:08 -149.807787 4.375878 BFGS: 4 15:50:08 -150.413802 3.899729 BFGS: 5 15:50:08 -150.946707 3.403387 BFGS: 6 15:50:08 -151.409653 2.920930 BFGS: 7 15:50:08 -151.788301 2.335544 BFGS: 8 15:50:08 -152.076889 1.710227 BFGS: 9 15:50:08 -152.270152 1.043914 BFGS: 10 15:50:08 -152.363210 0.337035 BFGS: 11 15:50:08 -152.371695 0.110776 BFGS: 12 15:50:08 -152.371891 0.096080 BFGS: 13 15:50:08 -152.373189 0.062734 BFGS: 14 15:50:08 -152.373698 0.040076 BFGS: 15 15:50:08 -152.373844 0.009921 BFGS: 16 15:50:08 -152.373853 0.001582 BFGS: 17 15:50:08 -152.373853 0.000066 BFGS: 18 15:50:08 -152.373853 0.000016 BFGS: 19 15:50:08 -152.373853 0.000003 BFGS: 20 15:50:08 -152.373853 0.000000 BFGS: 21 15:50:08 -152.373853 0.000000 Minimization converged after 21 steps. Maximum force component: 2.6224795768667693e-09 eV/Angstrom Maximum stress component: 5.359589319864689e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[5.80005917e-34 1.93525628e-32 8.74940060e-01] [0.00000000e+00 3.62860552e-33 1.25059940e-01] [5.00000000e-01 5.00000000e-01 3.74940060e-01] [5.00000000e-01 5.00000000e-01 6.25059940e-01] [2.62276133e-52 5.00000000e-01 1.00000000e+00] [5.00000000e-01 0.00000000e+00 1.00000000e+00] [5.00000000e-01 8.06356783e-33 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 6.45085426e-33 2.50000000e-01] [1.65291820e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 6.45085426e-33 7.50000000e-01] [1.02684216e-33 1.45144221e-32 6.24940283e-01] [0.00000000e+00 6.45085426e-33 3.75059717e-01] [5.00000000e-01 5.00000000e-01 1.24940283e-01] [5.00000000e-01 5.00000000e-01 8.75059717e-01]] cellpar = Cell([[3.82149437666525, -1.4920198157319996e-36, -1.5424481666674978e-31], [-3.6235463895709056e-36, 3.8214943766652505, 2.1986077808211337e-17], [7.691384130573894e-34, 8.730994533485137e-17, 15.290584658962842]]) forces = [[-3.76828439e-31 1.49744796e-26 2.62247958e-09] [-1.31914497e-43 -1.49748565e-26 -2.62247958e-09] [-3.76828439e-31 1.49746680e-26 2.62247958e-09] [-1.31914497e-43 -1.49746680e-26 -2.62247958e-09] [ 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] [-7.53656878e-31 1.13048532e-30 8.29272431e-30] [ 7.14618521e-67 -7.53656878e-31 -4.33598931e-48] [-1.58438769e-64 -3.76828439e-31 -3.15688937e-30] [-7.53656878e-31 7.53656878e-31 -8.81101958e-30] [ 3.76828439e-31 1.62175156e-28 2.84677177e-11] [ 3.76828439e-31 -1.62175156e-28 -2.84677177e-11] [ 7.53656878e-31 1.62175156e-28 2.84677177e-11] [ 7.53656878e-31 -1.62175156e-28 -2.84677177e-11]] stress = [ 5.35958932e-10 5.35958932e-10 2.15919645e-11 2.87963329e-27 4.21884081e-33 -2.34305647e-48] energy per atom = -9.523365804260838 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0