element(s): ['Al', 'Mg'] AFLOW prototype label: A14B13_cI54_229_ef_ah Parameter names: ['a', 'x2', 'x3', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1979', '0.30143022', '0.82851949', '0.65593532'] model name: MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg', 'Mg'] representative atom coordinates = [[0.30143022 0. 0. ] [0.32851949 0.32851949 0.32851949] [0. 0. 0. ] [0. 0.65593532 0.65593532]] spacegroup = 229 cell = [[10.1979, 0, 0], [0, 10.1979, 0], [0, 0, 10.1979]] ========================================= Step Time Energy fmax BFGS: 0 13:43:41 -131.031602 0.2516 BFGS: 1 13:43:41 -131.063795 0.2387 BFGS: 2 13:43:42 -131.323123 0.0689 BFGS: 3 13:43:43 -131.330016 0.0399 BFGS: 4 13:43:43 -131.330587 0.0340 BFGS: 5 13:43:44 -131.332900 0.0213 BFGS: 6 13:43:44 -131.333577 0.0085 BFGS: 7 13:43:44 -131.333715 0.0049 BFGS: 8 13:43:45 -131.333724 0.0047 BFGS: 9 13:43:45 -131.333727 0.0047 BFGS: 10 13:43:45 -131.333738 0.0044 BFGS: 11 13:43:46 -131.333754 0.0041 BFGS: 12 13:43:46 -131.333772 0.0036 BFGS: 13 13:43:46 -131.333781 0.0033 BFGS: 14 13:43:47 -131.333784 0.0033 BFGS: 15 13:43:47 -131.333786 0.0033 BFGS: 16 13:43:47 -131.333789 0.0032 BFGS: 17 13:43:47 -131.333797 0.0029 BFGS: 18 13:43:48 -131.333811 0.0026 BFGS: 19 13:43:48 -131.333827 0.0023 BFGS: 20 13:43:48 -131.333836 0.0010 BFGS: 21 13:43:49 -131.333837 0.0002 BFGS: 22 13:43:49 -131.333837 0.0000 BFGS: 23 13:43:49 -131.333837 0.0000 BFGS: 24 13:43:49 -131.333837 0.0000 BFGS: 25 13:43:50 -131.333837 0.0000 Minimization converged after 25 steps. Maximum force component: 4.3710819399890056e-10 eV/Angstrom Maximum stress component: 1.4182196780046562e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[2.94450995e-01 0.00000000e+00 0.00000000e+00] [7.05549005e-01 6.15662028e-36 0.00000000e+00] [4.35471234e-17 2.94450995e-01 0.00000000e+00] [4.35471234e-17 7.05549005e-01 2.18448913e-35] [4.35471234e-17 0.00000000e+00 2.94450995e-01] [4.35471234e-17 0.00000000e+00 7.05549005e-01] [7.94450995e-01 5.00000000e-01 5.00000000e-01] [2.05549005e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.94450995e-01 5.00000000e-01] [5.00000000e-01 2.05549005e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.94450995e-01] [5.00000000e-01 5.00000000e-01 2.05549005e-01] [3.25285309e-01 3.25285309e-01 3.25285309e-01] [6.74714691e-01 6.74714691e-01 3.25285309e-01] [6.74714691e-01 3.25285309e-01 6.74714691e-01] [3.25285309e-01 6.74714691e-01 6.74714691e-01] [3.25285309e-01 3.25285309e-01 6.74714691e-01] [6.74714691e-01 6.74714691e-01 6.74714691e-01] [3.25285309e-01 6.74714691e-01 3.25285309e-01] [6.74714691e-01 3.25285309e-01 3.25285309e-01] [8.25285309e-01 8.25285309e-01 8.25285309e-01] [1.74714691e-01 1.74714691e-01 8.25285309e-01] [1.74714691e-01 8.25285309e-01 1.74714691e-01] [8.25285309e-01 1.74714691e-01 1.74714691e-01] [8.25285309e-01 8.25285309e-01 1.74714691e-01] [1.74714691e-01 1.74714691e-01 1.74714691e-01] [8.25285309e-01 1.74714691e-01 8.25285309e-01] [1.74714691e-01 8.25285309e-01 8.25285309e-01] [4.35471234e-17 7.45192681e-66 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.26878925e-39 6.58691180e-01 6.58691180e-01] [4.35471234e-17 3.41308820e-01 6.58691180e-01] [4.91600624e-37 6.58691180e-01 3.41308820e-01] [5.02356512e-37 3.41308820e-01 3.41308820e-01] [6.58691180e-01 0.00000000e+00 6.58691180e-01] [6.58691180e-01 2.95201234e-37 3.41308820e-01] [3.41308820e-01 0.00000000e+00 6.58691180e-01] [3.41308820e-01 8.85603703e-37 3.41308820e-01] [6.58691180e-01 6.58691180e-01 0.00000000e+00] [3.41308820e-01 6.58691180e-01 0.00000000e+00] [6.58691180e-01 3.41308820e-01 5.90402468e-37] [3.41308820e-01 3.41308820e-01 8.85603703e-37] [5.00000000e-01 1.58691180e-01 1.58691180e-01] [5.00000000e-01 8.41308820e-01 1.58691180e-01] [5.00000000e-01 1.58691180e-01 8.41308820e-01] [5.00000000e-01 8.41308820e-01 8.41308820e-01] [1.58691180e-01 5.00000000e-01 1.58691180e-01] [1.58691180e-01 5.00000000e-01 8.41308820e-01] [8.41308820e-01 5.00000000e-01 1.58691180e-01] [8.41308820e-01 5.00000000e-01 8.41308820e-01] [1.58691180e-01 1.58691180e-01 5.00000000e-01] [8.41308820e-01 1.58691180e-01 5.00000000e-01] [1.58691180e-01 8.41308820e-01 5.00000000e-01] [8.41308820e-01 8.41308820e-01 5.00000000e-01]] cellpar = Cell([[10.193946328779269, 1.2631560895506445e-32, -8.30156571258074e-33], [2.6959895828623166e-34, 10.193946328779269, -5.147480446952632e-20], [5.937953695774104e-32, -5.1474804469555724e-20, 10.193946328779269]]) forces = [[ 2.12480716e-10 1.04708408e-32 -3.92656530e-33] [-2.12480716e-10 -5.23542040e-33 1.71787232e-33] [-5.88984795e-33 2.12480716e-10 -1.06965909e-30] [ 2.61771020e-33 -2.12480716e-10 1.06638695e-30] [ 3.92656530e-33 -1.07816665e-30 2.12480716e-10] [ 3.92656530e-33 1.07293123e-30 -2.12480716e-10] [ 2.12480716e-10 6.87148927e-33 -1.57062612e-32] [-2.12480716e-10 -5.88984795e-33 1.30885510e-32] [-1.57062612e-32 2.12480716e-10 -1.06835023e-30] [ 5.23542040e-33 -2.12480716e-10 1.06769581e-30] [ 5.23542040e-33 -1.08732863e-30 2.12480716e-10] [ 2.61771020e-33 1.07554894e-30 -2.12480716e-10] [ 4.37108194e-10 4.37108194e-10 4.37108194e-10] [-4.37108194e-10 -4.37108194e-10 4.37108194e-10] [-4.37108194e-10 4.37108194e-10 -4.37108194e-10] [ 4.37108194e-10 -4.37108194e-10 -4.37108194e-10] [ 4.37108194e-10 4.37108194e-10 -4.37108194e-10] [-4.37108194e-10 -4.37108194e-10 -4.37108194e-10] [ 4.37108194e-10 -4.37108194e-10 4.37108194e-10] [-4.37108194e-10 4.37108194e-10 4.37108194e-10] [ 4.37108194e-10 4.37108194e-10 4.37108194e-10] [-4.37108194e-10 -4.37108194e-10 4.37108194e-10] [-4.37108194e-10 4.37108194e-10 -4.37108194e-10] [ 4.37108194e-10 -4.37108194e-10 -4.37108194e-10] [ 4.37108194e-10 4.37108194e-10 -4.37108194e-10] [-4.37108194e-10 -4.37108194e-10 -4.37108194e-10] [ 4.37108194e-10 -4.37108194e-10 4.37108194e-10] [-4.37108194e-10 4.37108194e-10 4.37108194e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.09416816e-32 5.61801720e-11 5.61801720e-11] [-1.30885510e-32 -5.61801720e-11 5.61801720e-11] [ 5.49719142e-32 5.61801720e-11 -5.61801720e-11] [ 1.83239714e-32 -5.61801720e-11 -5.61801720e-11] [ 5.61801720e-11 -2.91537513e-31 5.61801720e-11] [ 5.61801720e-11 2.75831252e-31 -5.61801720e-11] [-5.61801720e-11 -2.62742701e-31 5.61801720e-11] [-5.61801720e-11 2.73213541e-31 -5.61801720e-11] [ 5.61801720e-11 5.61801720e-11 -2.88919803e-31] [-5.61801720e-11 5.61801720e-11 -3.04626064e-31] [ 5.61801720e-11 -5.61801720e-11 2.91537513e-31] [-5.61801720e-11 -5.61801720e-11 3.09861484e-31] [-2.35593918e-32 5.61801720e-11 5.61801720e-11] [-1.04708408e-32 -5.61801720e-11 5.61801720e-11] [ 4.71187836e-32 5.61801720e-11 -5.61801720e-11] [ 1.57062612e-32 -5.61801720e-11 -5.61801720e-11] [ 5.61801720e-11 -2.89574230e-31 5.61801720e-11] [ 5.61801720e-11 2.70595831e-31 -5.61801720e-11] [-5.61801720e-11 -2.62742701e-31 5.61801720e-11] [-5.61801720e-11 3.09861484e-31 -5.61801720e-11] [ 5.61801720e-11 5.61801720e-11 -2.88919803e-31] [-5.61801720e-11 5.61801720e-11 -3.04626064e-31] [ 5.61801720e-11 -5.61801720e-11 2.98081788e-31] [-5.61801720e-11 -5.61801720e-11 3.15096905e-31]] stress = [ 1.41821968e-11 1.41821968e-11 1.41821968e-11 -2.49457114e-28 -1.84609458e-59 -6.49351015e-61] energy per atom = -2.4321080961291535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0