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 09:47:50 -95.973582 1.9254 BFGS: 1 09:47:50 -96.431470 1.6420 BFGS: 2 09:47:50 -97.036129 0.8528 BFGS: 3 09:47:50 -97.241013 0.7141 BFGS: 4 09:47:50 -97.267137 0.6989 BFGS: 5 09:47:50 -97.376051 0.6307 BFGS: 6 09:47:50 -97.467541 0.5842 BFGS: 7 09:47:51 -97.545448 0.5292 BFGS: 8 09:47:51 -97.610818 0.4687 BFGS: 9 09:47:51 -97.664649 0.4043 BFGS: 10 09:47:51 -97.707753 0.3369 BFGS: 11 09:47:51 -97.740985 0.2673 BFGS: 12 09:47:51 -97.765407 0.2077 BFGS: 13 09:47:51 -97.782509 0.2121 BFGS: 14 09:47:51 -97.794779 0.1944 BFGS: 15 09:47:51 -97.803792 0.1527 BFGS: 16 09:47:51 -97.814912 0.0643 BFGS: 17 09:47:51 -97.819267 0.0695 BFGS: 18 09:47:51 -97.820609 0.0604 BFGS: 19 09:47:51 -97.821300 0.0488 BFGS: 20 09:47:51 -97.822339 0.0404 BFGS: 21 09:47:51 -97.823114 0.0347 BFGS: 22 09:47:51 -97.823366 0.0234 BFGS: 23 09:47:51 -97.823401 0.0183 BFGS: 24 09:47:51 -97.823413 0.0167 BFGS: 25 09:47:51 -97.823444 0.0135 BFGS: 26 09:47:51 -97.823508 0.0132 BFGS: 27 09:47:51 -97.823619 0.0118 BFGS: 28 09:47:51 -97.823730 0.0069 BFGS: 29 09:47:51 -97.823780 0.0028 BFGS: 30 09:47:51 -97.823788 0.0007 BFGS: 31 09:47:51 -97.823788 0.0001 BFGS: 32 09:47:51 -97.823788 0.0000 BFGS: 33 09:47:51 -97.823788 0.0000 BFGS: 34 09:47:51 -97.823788 0.0000 BFGS: 35 09:47:51 -97.823788 0.0000 BFGS: 36 09:47:51 -97.823788 0.0000 Minimization converged after 36 steps. Maximum force component: 8.700310373402699e-09 eV/Angstrom Maximum stress component: 8.941232717353245e-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 = [[0.00000000e+00 0.00000000e+00 2.49178443e-01] [5.00000000e-01 5.00000000e-01 7.49178443e-01] [0.00000000e+00 5.00000000e-01 4.99178443e-01] [5.00000000e-01 0.00000000e+00 9.99178443e-01] [5.00000000e-01 2.98289476e-32 5.00821557e-01] [1.71778136e-32 5.00000000e-01 8.21556929e-04] [5.00000000e-01 5.00000000e-01 2.50821557e-01] [1.16366353e-33 2.19792246e-32 7.50821557e-01] [0.00000000e+00 0.00000000e+00 4.15777824e-01] [5.00000000e-01 5.00000000e-01 9.15777824e-01] [4.44034962e-33 5.00000000e-01 6.65777824e-01] [5.00000000e-01 0.00000000e+00 1.65777824e-01] [5.00000000e-01 2.66890584e-32 3.34222176e-01] [2.17476159e-32 5.00000000e-01 8.34222176e-01] [5.00000000e-01 5.00000000e-01 8.42221763e-02] [0.00000000e+00 1.56994461e-32 5.84222176e-01] [2.09459013e-32 0.00000000e+00 8.28206269e-02] [5.00000000e-01 5.00000000e-01 5.82820627e-01] [6.63685377e-33 5.00000000e-01 3.32820627e-01] [5.00000000e-01 0.00000000e+00 8.32820627e-01] [5.00000000e-01 9.41966767e-33 6.67179373e-01] [0.00000000e+00 5.00000000e-01 1.67179373e-01] [5.00000000e-01 5.00000000e-01 4.17179373e-01] [0.00000000e+00 9.41966767e-33 9.17179373e-01]] cellpar = Cell([[3.925600800248391, 7.834976011910161e-38, -2.3909213846525177e-39], [7.853088925043864e-37, 3.92560080024839, -1.6901730985202376e-17], [9.194525727065238e-39, -1.0288061281583096e-16, 23.75971312720662]]) forces = [[ 9.07251856e-33 4.85051704e-27 -1.12023103e-09] [ 4.53625928e-33 4.85066220e-27 -1.12023103e-09] [ 7.56043213e-32 4.85066824e-27 -1.12023103e-09] [ 6.04834570e-32 4.85057752e-27 -1.12023103e-09] [-2.72175557e-32 -4.85069849e-27 1.12023103e-09] [-3.62900742e-32 -4.85057752e-27 1.12023103e-09] [-4.83867656e-32 -4.85067429e-27 1.12023103e-09] [ 4.33506624e-49 -4.85063800e-27 1.12023103e-09] [-4.23384199e-32 -4.97473892e-27 1.14884955e-09] [-6.65318028e-32 -4.97442440e-27 1.14884955e-09] [ 4.44581409e-49 -4.97456956e-27 1.14884955e-09] [ 7.25801485e-32 -4.97456956e-27 1.14884955e-09] [ 3.02417285e-32 4.97471472e-27 -1.14884955e-09] [-1.20966914e-32 4.97490827e-27 -1.14884955e-09] [-1.51208643e-31 4.97449698e-27 -1.14884955e-09] [-4.44581409e-49 4.97463005e-27 -1.14884955e-09] [-1.20966914e-31 -3.76727302e-26 8.70031037e-09] [ 9.67735313e-32 -3.76727181e-26 8.70031037e-09] [ 2.41933828e-32 -3.76725125e-26 8.70031037e-09] [ 2.72175557e-32 -3.76730326e-26 8.70031037e-09] [-4.83867656e-32 3.76727544e-26 -8.70031037e-09] [-5.44351113e-32 3.76727302e-26 -8.70031037e-09] [-3.36684316e-48 3.76725609e-26 -8.70031037e-09] [-3.02417285e-33 3.76730205e-26 -8.70031037e-09]] stress = [-3.88535529e-11 -3.88535529e-11 8.94123272e-11 -5.92784913e-26 -2.64303631e-34 1.75768257e-49] energy per atom = -4.075991170372498 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0