element(s): ['Al', 'Mg'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1791', '6.0469718', '0.12467986', '0.29233007', '0.95680761'] model name: MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg'] representative atom coordinates = [[0. 0. 0.24967986] [0. 0. 0.41733007] [0. 0. 0.08180761]] spacegroup = 141 cell = [[4.1791, 0, 0], [0, 4.1791, 0], [0, 0, 25.2709]] ========================================= Step Time Energy fmax BFGS: 0 16:08:19 -68.613065 0.115627 BFGS: 1 16:08:19 -68.616140 0.104445 BFGS: 2 16:08:20 -68.634735 0.062728 BFGS: 3 16:08:20 -68.635032 0.061598 BFGS: 4 16:08:20 -68.639054 0.037687 BFGS: 5 16:08:20 -68.639651 0.031794 BFGS: 6 16:08:20 -68.639857 0.029824 BFGS: 7 16:08:20 -68.640000 0.028594 BFGS: 8 16:08:20 -68.640474 0.024180 BFGS: 9 16:08:20 -68.641097 0.026789 BFGS: 10 16:08:20 -68.641687 0.018227 BFGS: 11 16:08:21 -68.641893 0.006640 BFGS: 12 16:08:21 -68.641924 0.005653 BFGS: 13 16:08:21 -68.641931 0.004834 BFGS: 14 16:08:21 -68.641944 0.003580 BFGS: 15 16:08:21 -68.641960 0.003611 BFGS: 16 16:08:21 -68.641971 0.003023 BFGS: 17 16:08:21 -68.641974 0.002460 BFGS: 18 16:08:21 -68.641974 0.002278 BFGS: 19 16:08:21 -68.641974 0.002200 BFGS: 20 16:08:21 -68.641975 0.002020 BFGS: 21 16:08:21 -68.641976 0.001717 BFGS: 22 16:08:21 -68.641980 0.001558 BFGS: 23 16:08:21 -68.641986 0.001546 BFGS: 24 16:08:21 -68.641992 0.001244 BFGS: 25 16:08:21 -68.641995 0.000479 BFGS: 26 16:08:21 -68.641995 0.000080 BFGS: 27 16:08:21 -68.641995 0.000007 BFGS: 28 16:08:21 -68.641995 0.000001 BFGS: 29 16:08:21 -68.641995 0.000000 BFGS: 30 16:08:21 -68.641995 0.000000 Minimization converged after 30 steps. Maximum force component: 1.888837192512791e-10 eV/Angstrom Maximum stress component: 1.4364866116162236e-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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[0.00000000e+00 7.39620120e-34 2.50117011e-01] [5.00000000e-01 5.00000000e-01 7.50117011e-01] [0.00000000e+00 5.00000000e-01 5.00117011e-01] [5.00000000e-01 1.18339219e-32 1.17011211e-04] [5.00000000e-01 1.18339219e-32 4.99882989e-01] [7.81951228e-34 5.00000000e-01 9.99882989e-01] [5.00000000e-01 5.00000000e-01 2.49882989e-01] [2.77797296e-33 0.00000000e+00 7.49882989e-01] [0.00000000e+00 1.47924024e-33 4.18341518e-01] [5.00000000e-01 5.00000000e-01 9.18341518e-01] [7.97157293e-34 5.00000000e-01 6.68341518e-01] [5.00000000e-01 7.02639114e-33 1.68341518e-01] [5.00000000e-01 0.00000000e+00 3.31658482e-01] [0.00000000e+00 5.00000000e-01 8.31658482e-01] [5.00000000e-01 5.00000000e-01 8.16584820e-02] [0.00000000e+00 0.00000000e+00 5.81658482e-01] [7.90225526e-34 5.54715090e-34 8.12149308e-02] [5.00000000e-01 5.00000000e-01 5.81214931e-01] [2.49855517e-33 5.00000000e-01 3.31214931e-01] [5.00000000e-01 1.47924024e-33 8.31214931e-01] [5.00000000e-01 0.00000000e+00 6.68785069e-01] [0.00000000e+00 5.00000000e-01 1.68785069e-01] [5.00000000e-01 5.00000000e-01 4.18785069e-01] [0.00000000e+00 5.91696096e-33 9.18785069e-01]] cellpar = Cell([[4.166311633275063, -1.5508547729253294e-37, 5.920864807849721e-40], [-1.8774443438542326e-37, 4.166311633275062, 9.181228192557015e-18], [-2.566359334034276e-38, 5.55714664124827e-17, 25.163657407036922]]) forces = [[ 3.20960973e-32 -3.42012001e-28 -1.54843850e-10] [ 5.13537557e-32 -3.41814610e-28 -1.54843850e-10] [ 1.28384389e-32 -3.41923938e-28 -1.54843850e-10] [ 1.57920192e-49 -3.41983115e-28 -1.54843850e-10] [ 6.41921947e-33 3.42018070e-28 1.54843850e-10] [-1.57920192e-49 3.41893246e-28 1.54843850e-10] [-3.20960973e-32 3.41946606e-28 1.54843850e-10] [ 1.28384389e-32 3.41972483e-28 1.54843850e-10] [ 3.20960973e-32 -3.06601377e-29 -1.38797721e-11] [ 1.92576584e-32 -3.06119935e-29 -1.38797721e-11] [-3.20960973e-32 -3.06546212e-29 -1.38797721e-11] [-7.06114141e-32 -3.06793953e-29 -1.38797721e-11] [-1.41555268e-50 3.05734782e-29 1.38797721e-11] [ 6.41921947e-33 3.07130962e-29 1.38797721e-11] [ 3.85153168e-32 3.06535179e-29 1.38797721e-11] [ 1.28384389e-32 3.06917323e-29 1.38797721e-11] [-1.28384389e-32 4.17124727e-28 1.88883719e-10] [-6.41921947e-33 4.17134356e-28 1.88883719e-10] [-1.92576584e-32 4.17106272e-28 1.88883719e-10] [-2.56768779e-32 4.17130344e-28 1.88883719e-10] [ 6.41921947e-33 -4.17134356e-28 -1.88883719e-10] [ 1.92636344e-49 -4.17105469e-28 -1.88883719e-10] [ 6.41921947e-33 -4.17136161e-28 -1.88883719e-10] [ 2.56768779e-32 -4.17158428e-28 -1.88883719e-10]] stress = [ 7.66769001e-13 7.66769001e-13 1.43648661e-11 -8.09422315e-27 2.20442951e-35 -1.23344303e-50] energy per atom = -2.8600831305639076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0