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: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== 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 09:49:48 -48.182882 1.7340 BFGS: 1 09:49:48 -48.370461 1.2894 BFGS: 2 09:49:48 -48.601413 0.8016 BFGS: 3 09:49:48 -48.652963 0.8623 BFGS: 4 09:49:48 -48.682672 0.8387 BFGS: 5 09:49:48 -48.734549 0.7537 BFGS: 6 09:49:48 -48.782206 0.6462 BFGS: 7 09:49:48 -48.824609 0.5221 BFGS: 8 09:49:48 -48.858688 0.3829 BFGS: 9 09:49:48 -48.880711 0.2282 BFGS: 10 09:49:48 -48.887624 0.1721 BFGS: 11 09:49:48 -48.889139 0.1614 BFGS: 12 09:49:48 -48.894559 0.1066 BFGS: 13 09:49:48 -48.895773 0.0774 BFGS: 14 09:49:48 -48.896949 0.0787 BFGS: 15 09:49:48 -48.897481 0.0811 BFGS: 16 09:49:48 -48.899135 0.0802 BFGS: 17 09:49:48 -48.900868 0.0855 BFGS: 18 09:49:48 -48.902172 0.0478 BFGS: 19 09:49:48 -48.902469 0.0119 BFGS: 20 09:49:48 -48.902495 0.0065 BFGS: 21 09:49:48 -48.902496 0.0066 BFGS: 22 09:49:48 -48.902498 0.0062 BFGS: 23 09:49:48 -48.902502 0.0052 BFGS: 24 09:49:48 -48.902509 0.0032 BFGS: 25 09:49:48 -48.902515 0.0019 BFGS: 26 09:49:48 -48.902518 0.0007 BFGS: 27 09:49:48 -48.902518 0.0001 BFGS: 28 09:49:48 -48.902518 0.0000 BFGS: 29 09:49:48 -48.902518 0.0000 BFGS: 30 09:49:48 -48.902518 0.0000 BFGS: 31 09:49:48 -48.902518 0.0000 Minimization converged after 31 steps. Maximum force component: 3.1343167367081652e-09 eV/Angstrom Maximum stress component: 1.441558365174289e-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 0.00000000e+00 5.00000000e-01] [6.58052157e-54 5.00000000e-01 5.00000000e-01] [6.68367831e-01 0.00000000e+00 1.04988653e-36] [3.31632169e-01 5.67153065e-37 0.00000000e+00] [1.68367831e-01 5.00000000e-01 8.85736141e-37] [8.31632169e-01 5.00000000e-01 1.70468967e-37] [8.34449795e-01 0.00000000e+00 5.00000000e-01] [1.65550205e-01 7.06760239e-37 5.00000000e-01] [3.34449795e-01 5.00000000e-01 5.00000000e-01] [6.65550205e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[11.899308101561232, -2.2700683064712813e-36, 0.0], [5.868208812047991e-38, 3.9123612520027082, 0.0], [0.0, 0.0, 3.9346349418843034]]) 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] [-1.69936062e-09 -1.50698674e-32 0.00000000e+00] [ 1.69936062e-09 -3.24192352e-46 0.00000000e+00] [-1.69936062e-09 -9.79541380e-33 0.00000000e+00] [ 1.69936062e-09 6.02794695e-33 0.00000000e+00] [ 3.13431674e-09 9.64471512e-32 0.00000000e+00] [-3.13431674e-09 -9.64471512e-32 0.00000000e+00] [ 3.13431674e-09 4.82235756e-32 0.00000000e+00] [-3.13431674e-09 -4.82235756e-32 0.00000000e+00]] stress = [ 7.70516230e-11 1.44155837e-10 6.61537197e-11 0.00000000e+00 0.00000000e+00 -9.21968599e-49] energy per atom = -4.075209860805199 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0