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_KimKimJung_2017_NiAlTi__MO_478967255435_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 16:04:08 -50.383762 0.946210 BFGS: 1 16:04:08 -50.432950 0.781323 BFGS: 2 16:04:08 -50.539340 0.195937 BFGS: 3 16:04:08 -50.550868 0.171928 BFGS: 4 16:04:09 -50.553411 0.158801 BFGS: 5 16:04:09 -50.563763 0.130860 BFGS: 6 16:04:09 -50.567187 0.122667 BFGS: 7 16:04:09 -50.568765 0.121062 BFGS: 8 16:04:09 -50.569983 0.120016 BFGS: 9 16:04:09 -50.573016 0.113974 BFGS: 10 16:04:09 -50.578237 0.143381 BFGS: 11 16:04:10 -50.584013 0.145941 BFGS: 12 16:04:10 -50.588874 0.089267 BFGS: 13 16:04:10 -50.590311 0.031308 BFGS: 14 16:04:10 -50.590451 0.025334 BFGS: 15 16:04:10 -50.590477 0.021738 BFGS: 16 16:04:10 -50.590514 0.017396 BFGS: 17 16:04:10 -50.590578 0.011538 BFGS: 18 16:04:10 -50.590633 0.007392 BFGS: 19 16:04:10 -50.590656 0.007817 BFGS: 20 16:04:11 -50.590660 0.006390 BFGS: 21 16:04:11 -50.590661 0.005558 BFGS: 22 16:04:11 -50.590664 0.005124 BFGS: 23 16:04:11 -50.590669 0.005830 BFGS: 24 16:04:11 -50.590679 0.005427 BFGS: 25 16:04:11 -50.590687 0.003188 BFGS: 26 16:04:11 -50.590690 0.001122 BFGS: 27 16:04:12 -50.590691 0.000219 BFGS: 28 16:04:12 -50.590691 0.000013 BFGS: 29 16:04:12 -50.590691 0.000001 BFGS: 30 16:04:13 -50.590691 0.000000 BFGS: 31 16:04:13 -50.590691 0.000000 Minimization converged after 31 steps. Maximum force component: 1.4433040704427138e-09 eV/Angstrom Maximum stress component: 5.794241657729633e-11 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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [6.67052544e-01 3.52649740e-37 1.19018097e-37] [3.32947456e-01 0.00000000e+00 5.09872110e-37] [1.67052544e-01 5.00000000e-01 0.00000000e+00] [8.32947456e-01 5.00000000e-01 1.09688458e-36] [8.35335721e-01 0.00000000e+00 5.00000000e-01] [1.64664279e-01 5.19938141e-37 5.00000000e-01] [3.35335721e-01 5.00000000e-01 5.00000000e-01] [6.64664279e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[12.088217808300389, 2.763750102487683e-36, 0.0], [-5.541092379679562e-37, 4.043125353013156, 0.0], [0.0, 0.0, 4.046139370061111]]) 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] [ 1.44330407e-09 -4.98353676e-32 0.00000000e+00] [-1.44330407e-09 4.98353676e-32 0.00000000e+00] [ 1.44330407e-09 3.29985101e-46 0.00000000e+00] [-1.44330407e-09 -3.29985101e-46 3.11703239e-33] [ 2.33170129e-10 5.33100891e-47 -1.24681296e-32] [-2.33170129e-10 -5.33100891e-47 2.49362591e-32] [ 2.33170129e-10 5.33100891e-47 -1.55851619e-32] [-2.33170129e-10 -5.33100891e-47 2.49362591e-32]] stress = [2.57798391e-11 5.27054540e-11 5.79424166e-11 0.00000000e+00 0.00000000e+00 2.72506000e-48] energy per atom = -4.215890895178753 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0