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_KimKimJung_2016_AlTi__MO_618133763375_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 13:54:32 -100.716688 1.0512 BFGS: 1 13:54:33 -100.838068 0.8620 BFGS: 2 13:54:33 -101.087614 0.2694 BFGS: 3 13:54:33 -101.132589 0.2198 BFGS: 4 13:54:33 -101.139713 0.1984 BFGS: 5 13:54:33 -101.161338 0.1116 BFGS: 6 13:54:33 -101.168054 0.0993 BFGS: 7 13:54:33 -101.169734 0.0999 BFGS: 8 13:54:33 -101.170132 0.0979 BFGS: 9 13:54:33 -101.170999 0.0933 BFGS: 10 13:54:33 -101.172710 0.0853 BFGS: 11 13:54:33 -101.175847 0.0746 BFGS: 12 13:54:33 -101.179561 0.0635 BFGS: 13 13:54:33 -101.182202 0.0751 BFGS: 14 13:54:33 -101.183544 0.0682 BFGS: 15 13:54:33 -101.184653 0.0523 BFGS: 16 13:54:33 -101.186073 0.0442 BFGS: 17 13:54:33 -101.187231 0.0314 BFGS: 18 13:54:33 -101.187660 0.0207 BFGS: 19 13:54:33 -101.187731 0.0182 BFGS: 20 13:54:33 -101.187752 0.0173 BFGS: 21 13:54:33 -101.187797 0.0151 BFGS: 22 13:54:33 -101.187875 0.0106 BFGS: 23 13:54:33 -101.187968 0.0077 BFGS: 24 13:54:33 -101.188019 0.0034 BFGS: 25 13:54:33 -101.188029 0.0007 BFGS: 26 13:54:33 -101.188029 0.0001 BFGS: 27 13:54:33 -101.188030 0.0000 BFGS: 28 13:54:33 -101.188030 0.0000 BFGS: 29 13:54:33 -101.188030 0.0000 Minimization converged after 29 steps. Maximum force component: 3.835516023981563e-09 eV/Angstrom Maximum stress component: 1.4475798604793464e-10 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 = [[3.59844728e-33 0.00000000e+00 2.49327294e-01] [5.00000000e-01 5.00000000e-01 7.49327294e-01] [0.00000000e+00 5.00000000e-01 4.99327294e-01] [5.00000000e-01 0.00000000e+00 9.99327294e-01] [5.00000000e-01 0.00000000e+00 5.00672706e-01] [8.50065834e-33 5.00000000e-01 6.72705595e-04] [5.00000000e-01 5.00000000e-01 2.50672706e-01] [0.00000000e+00 2.43789465e-32 7.50672706e-01] [0.00000000e+00 6.09473662e-33 4.16481200e-01] [5.00000000e-01 5.00000000e-01 9.16481200e-01] [9.68569350e-33 5.00000000e-01 6.66481200e-01] [5.00000000e-01 0.00000000e+00 1.66481200e-01] [5.00000000e-01 1.21894732e-32 3.33518800e-01] [0.00000000e+00 5.00000000e-01 8.33518800e-01] [5.00000000e-01 5.00000000e-01 8.35187995e-02] [0.00000000e+00 0.00000000e+00 5.83518800e-01] [0.00000000e+00 0.00000000e+00 8.23351150e-02] [5.00000000e-01 5.00000000e-01 5.82335115e-01] [0.00000000e+00 5.00000000e-01 3.32335115e-01] [5.00000000e-01 0.00000000e+00 8.32335115e-01] [5.00000000e-01 3.04736831e-32 6.67664885e-01] [1.86795682e-32 5.00000000e-01 1.67664885e-01] [5.00000000e-01 5.00000000e-01 4.17664885e-01] [3.02762694e-33 3.65684197e-32 9.17664885e-01]] cellpar = Cell([[4.044785662437927, 4.196947901150928e-37, 3.1228988699722352e-37], [-3.1936782637693304e-37, 4.044785662437926, -4.522073979793827e-17], [-4.056480281179525e-36, -2.729633826718656e-16, 24.175000697925928]]) forces = [[ 1.24639581e-32 -3.27649572e-26 2.90182828e-09] [ 2.49279162e-32 -3.27649572e-26 2.90182828e-09] [ 2.49279162e-32 -3.27649510e-26 2.90182828e-09] [-2.49279162e-32 -3.27649946e-26 2.90182828e-09] [-1.24639581e-32 3.27649697e-26 -2.90182828e-09] [ 4.86916602e-46 3.27649323e-26 -2.90182828e-09] [ 4.86916602e-46 3.27649323e-26 -2.90182828e-09] [ 4.86916602e-46 3.27649572e-26 -2.90182828e-09] [-1.16392360e-46 -7.83216031e-27 6.93651930e-10] [-1.24639581e-32 -7.83217278e-27 6.93651930e-10] [ 3.73918744e-32 -7.83213539e-27 6.93651930e-10] [ 2.49279162e-32 -7.83212292e-27 6.93651930e-10] [-2.49279162e-32 7.83214785e-27 -6.93651930e-10] [-1.24639581e-32 7.83214785e-27 -6.93651930e-10] [-4.98558325e-32 7.83213539e-27 -6.93651930e-10] [-6.23197906e-32 7.83209799e-27 -6.93651930e-10] [-4.98558325e-32 4.33073338e-26 -3.83551602e-09] [-3.73918744e-32 4.33073588e-26 -3.83551602e-09] [ 6.43586129e-46 4.33074335e-26 -3.83551602e-09] [ 6.43586129e-46 4.33072840e-26 -3.83551602e-09] [ 7.47837487e-32 -4.33073837e-26 3.83551602e-09] [ 4.98558325e-32 -4.33073089e-26 3.83551602e-09] [ 2.49279162e-32 -4.33072840e-26 3.83551602e-09] [ 4.98558325e-32 -4.33074335e-26 3.83551602e-09]] stress = [ 1.44757986e-10 1.44757986e-10 1.08808781e-10 3.04876657e-25 -6.27922113e-46 -1.66568353e-60] energy per atom = -4.216167896206003 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0