element(s): ['Al', 'Ti'] AFLOW prototype label: A2B_oC12_65_acg_h Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.1779', '0.32459619', '0.33577218', '0.67226996', '0.84252523'] model name: Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0.5 ] [0.67226996 0. 0. ] [0.84252523 0. 0.5 ]] spacegroup = 65 cell = [[12.1779, 0, 0], [0, 3.9529, 0], [0, 0, 4.089]] ========================================= Step Time Energy fmax BFGS: 0 15:05:34 -48.182882 1.733988 BFGS: 1 15:05:34 -48.370461 1.289434 BFGS: 2 15:05:34 -48.601413 0.801644 BFGS: 3 15:05:34 -48.652963 0.862322 BFGS: 4 15:05:34 -48.682672 0.838695 BFGS: 5 15:05:34 -48.734549 0.753671 BFGS: 6 15:05:34 -48.782206 0.646167 BFGS: 7 15:05:34 -48.824609 0.522078 BFGS: 8 15:05:34 -48.858688 0.382875 BFGS: 9 15:05:34 -48.880711 0.228214 BFGS: 10 15:05:34 -48.887624 0.172135 BFGS: 11 15:05:34 -48.889139 0.161402 BFGS: 12 15:05:34 -48.894559 0.106640 BFGS: 13 15:05:34 -48.895773 0.077413 BFGS: 14 15:05:34 -48.896949 0.078694 BFGS: 15 15:05:34 -48.897481 0.081127 BFGS: 16 15:05:34 -48.899135 0.080152 BFGS: 17 15:05:34 -48.900868 0.085548 BFGS: 18 15:05:34 -48.902172 0.047829 BFGS: 19 15:05:34 -48.902469 0.011915 BFGS: 20 15:05:34 -48.902495 0.006532 BFGS: 21 15:05:34 -48.902496 0.006553 BFGS: 22 15:05:34 -48.902498 0.006246 BFGS: 23 15:05:34 -48.902502 0.005166 BFGS: 24 15:05:34 -48.902509 0.003199 BFGS: 25 15:05:34 -48.902515 0.001931 BFGS: 26 15:05:34 -48.902518 0.000698 BFGS: 27 15:05:34 -48.902518 0.000136 BFGS: 28 15:05:35 -48.902518 0.000017 BFGS: 29 15:05:35 -48.902518 0.000001 BFGS: 30 15:05:35 -48.902518 0.000000 BFGS: 31 15:05:35 -48.902518 0.000000 Minimization converged after 31 steps. Maximum force component: 3.1343040183661607e-09 eV/Angstrom Maximum stress component: 1.441561253260908e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.70789744e-52 5.00000000e-01] [4.21153380e-53 5.00000000e-01 5.00000000e-01] [6.68367831e-01 0.00000000e+00 0.00000000e+00] [3.31632169e-01 7.49377649e-37 3.79843020e-36] [1.68367831e-01 5.00000000e-01 0.00000000e+00] [8.31632169e-01 5.00000000e-01 4.03784578e-36] [8.34449795e-01 0.00000000e+00 5.00000000e-01] [1.65550205e-01 1.86987473e-37 5.00000000e-01] [3.34449795e-01 5.00000000e-01 5.00000000e-01] [6.65550205e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[11.89930810156124, 6.696743702842663e-36, 0.0], [2.3056366416768973e-36, 3.9123612520027176, 0.0], [0.0, 0.0, 3.9346349418843047]]) forces = [[ 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] [-1.69936261e-09 -9.56374588e-46 0.00000000e+00] [ 1.69936261e-09 9.56374588e-46 0.00000000e+00] [-1.69936261e-09 -9.56374588e-46 0.00000000e+00] [ 1.69936261e-09 9.56374588e-46 0.00000000e+00] [ 3.13430402e-09 1.76393707e-45 0.00000000e+00] [-3.13430402e-09 -1.76393707e-45 0.00000000e+00] [ 3.13430402e-09 1.76393707e-45 0.00000000e+00] [-3.13430402e-09 -1.76393707e-45 0.00000000e+00]] stress = [ 7.70518284e-11 1.44156125e-10 6.61536250e-11 0.00000000e+00 0.00000000e+00 -3.62245223e-47] energy per atom = -4.075209860805196 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0