element(s): ['Al', 'Ti'] 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: ['4.0175', '6.0773367', '0.12488557', '0.2888066', '0.95334467'] model name: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0.24988557] [0. 0. 0.4138066 ] [0. 0. 0.07834467]] spacegroup = 141 cell = [[4.0175, 0, 0], [0, 4.0175, 0], [0, 0, 24.4157]] ========================================= Step Time Energy fmax BFGS: 0 15:26:01 -95.973582 1.9254 BFGS: 1 15:26:01 -96.431470 1.6420 BFGS: 2 15:26:01 -97.036129 0.8528 BFGS: 3 15:26:01 -97.241013 0.7141 BFGS: 4 15:26:01 -97.267137 0.6989 BFGS: 5 15:26:01 -97.376051 0.6307 BFGS: 6 15:26:01 -97.467541 0.5842 BFGS: 7 15:26:01 -97.545448 0.5292 BFGS: 8 15:26:02 -97.610818 0.4687 BFGS: 9 15:26:02 -97.664649 0.4043 BFGS: 10 15:26:02 -97.707753 0.3369 BFGS: 11 15:26:02 -97.740985 0.2673 BFGS: 12 15:26:02 -97.765407 0.2077 BFGS: 13 15:26:02 -97.782509 0.2121 BFGS: 14 15:26:02 -97.794779 0.1944 BFGS: 15 15:26:02 -97.803792 0.1527 BFGS: 16 15:26:02 -97.814912 0.0643 BFGS: 17 15:26:03 -97.819267 0.0695 BFGS: 18 15:26:03 -97.820609 0.0604 BFGS: 19 15:26:03 -97.821300 0.0488 BFGS: 20 15:26:03 -97.822339 0.0404 BFGS: 21 15:26:03 -97.823114 0.0347 BFGS: 22 15:26:03 -97.823366 0.0234 BFGS: 23 15:26:03 -97.823401 0.0183 BFGS: 24 15:26:03 -97.823413 0.0167 BFGS: 25 15:26:04 -97.823444 0.0135 BFGS: 26 15:26:04 -97.823508 0.0132 BFGS: 27 15:26:04 -97.823619 0.0118 BFGS: 28 15:26:04 -97.823730 0.0069 BFGS: 29 15:26:04 -97.823780 0.0028 BFGS: 30 15:26:04 -97.823788 0.0007 BFGS: 31 15:26:04 -97.823788 0.0001 BFGS: 32 15:26:05 -97.823788 0.0000 BFGS: 33 15:26:05 -97.823788 0.0000 BFGS: 34 15:26:05 -97.823788 0.0000 BFGS: 35 15:26:05 -97.823788 0.0000 BFGS: 36 15:26:05 -97.823788 0.0000 Minimization converged after 36 steps. Maximum force component: 8.70028844248642e-09 eV/Angstrom Maximum stress component: 8.941284446557405e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.35964925e-33 8.63469536e-33 2.49178443e-01] [5.00000000e-01 5.00000000e-01 7.49178443e-01] [2.02483899e-33 5.00000000e-01 4.99178443e-01] [5.00000000e-01 3.13988922e-33 9.99178443e-01] [5.00000000e-01 1.56994461e-32 5.00821557e-01] [0.00000000e+00 5.00000000e-01 8.21556929e-04] [5.00000000e-01 5.00000000e-01 2.50821557e-01] [0.00000000e+00 0.00000000e+00 7.50821557e-01] [5.32362518e-33 0.00000000e+00 4.15777824e-01] [5.00000000e-01 5.00000000e-01 9.15777824e-01] [0.00000000e+00 5.00000000e-01 6.65777824e-01] [5.00000000e-01 0.00000000e+00 1.65777824e-01] [5.00000000e-01 0.00000000e+00 3.34222176e-01] [0.00000000e+00 5.00000000e-01 8.34222176e-01] [5.00000000e-01 5.00000000e-01 8.42221763e-02] [9.85350497e-34 1.09896123e-32 5.84222176e-01] [7.30426178e-33 1.80543630e-32 8.28206269e-02] [5.00000000e-01 5.00000000e-01 5.82820627e-01] [0.00000000e+00 5.00000000e-01 3.32820627e-01] [5.00000000e-01 1.25595569e-32 8.32820627e-01] [5.00000000e-01 0.00000000e+00 6.67179373e-01] [0.00000000e+00 5.00000000e-01 1.67179373e-01] [5.00000000e-01 5.00000000e-01 4.17179373e-01] [2.22305954e-32 9.41966767e-33 9.17179373e-01]] cellpar = Cell([[3.9256008002483913, -4.414677101489669e-37, -1.5175062431523661e-38], [9.276346269119134e-38, 3.9256008002483926, 1.3946058931144677e-17], [6.640780066819608e-38, 8.474839287115589e-17, 23.759713127206624]]) forces = [[-3.13097546e-48 -3.99582537e-27 -1.12021597e-09] [ 1.20966914e-32 -3.99543979e-27 -1.12021597e-09] [ 2.17740445e-31 -3.99560461e-27 -1.12021597e-09] [ 1.20966914e-31 -3.99573011e-27 -1.12021597e-09] [-2.41933828e-32 3.99556530e-27 1.12021597e-09] [ 1.45160297e-31 3.99571046e-27 1.12021597e-09] [-2.41933828e-31 3.99554715e-27 1.12021597e-09] [-2.90320594e-31 3.99592820e-27 1.12021597e-09] [-4.83867656e-32 4.09804909e-27 1.14884108e-09] [-4.83867656e-32 4.09783135e-27 1.14884108e-09] [-9.67735313e-32 4.09784344e-27 1.14884108e-09] [ 1.45160297e-31 4.09769828e-27 1.14884108e-09] [-1.45160297e-31 -4.09772531e-27 -1.14884108e-09] [-6.04834570e-32 -4.09755917e-27 -1.14884108e-09] [ 4.83867656e-32 -4.09769828e-27 -1.14884108e-09] [ 1.93547063e-31 -4.09786461e-27 -1.14884108e-09] [ 4.83867656e-32 3.10329757e-26 8.70028844e-09] [ 9.67735313e-32 3.10334475e-26 8.70028844e-09] [ 1.45160297e-31 3.10328608e-26 8.70028844e-09] [-9.67735313e-32 3.10332626e-26 8.70028844e-09] [-1.93547063e-31 -3.10327459e-26 -8.70028844e-09] [-4.83867656e-32 -3.10327852e-26 -8.70028844e-09] [ 1.45160297e-31 -3.10327459e-26 -8.70028844e-09] [ 4.83867656e-32 -3.10329436e-26 -8.70028844e-09]] stress = [-3.88526469e-11 -3.88526469e-11 8.94128445e-11 -3.59149634e-26 -4.95569308e-35 2.22965693e-50] energy per atom = -4.075991170372496 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0