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: EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 ==== 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 16:03:58 -48.467842 1.204182 BFGS: 1 16:03:58 -48.560116 0.993379 BFGS: 2 16:03:58 -48.739601 0.602082 BFGS: 3 16:03:58 -48.790332 0.507741 BFGS: 4 16:03:58 -48.812782 0.463263 BFGS: 5 16:03:59 -48.869725 0.320206 BFGS: 6 16:03:59 -48.901441 0.165982 BFGS: 7 16:03:59 -48.905010 0.126476 BFGS: 8 16:03:59 -48.905970 0.124171 BFGS: 9 16:03:59 -48.906819 0.119842 BFGS: 10 16:04:00 -48.908940 0.098517 BFGS: 11 16:04:00 -48.911917 0.119137 BFGS: 12 16:04:00 -48.914896 0.100841 BFGS: 13 16:04:00 -48.916583 0.079768 BFGS: 14 16:04:00 -48.917594 0.074926 BFGS: 15 16:04:00 -48.918620 0.059934 BFGS: 16 16:04:01 -48.919617 0.041992 BFGS: 17 16:04:01 -48.920101 0.023318 BFGS: 18 16:04:01 -48.920188 0.004942 BFGS: 19 16:04:01 -48.920193 0.002523 BFGS: 20 16:04:01 -48.920193 0.002185 BFGS: 21 16:04:01 -48.920193 0.001899 BFGS: 22 16:04:01 -48.920194 0.001701 BFGS: 23 16:04:02 -48.920195 0.001709 BFGS: 24 16:04:02 -48.920197 0.001406 BFGS: 25 16:04:02 -48.920198 0.000770 BFGS: 26 16:04:02 -48.920198 0.000200 BFGS: 27 16:04:02 -48.920198 0.000024 BFGS: 28 16:04:02 -48.920198 0.000001 BFGS: 29 16:04:02 -48.920198 0.000000 BFGS: 30 16:04:03 -48.920198 0.000000 Minimization converged after 30 steps. Maximum force component: 1.4689633290147779e-09 eV/Angstrom Maximum stress component: 9.708996389783315e-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 1.58791486e-53 5.00000000e-01] [7.04706883e-54 5.00000000e-01 5.00000000e-01] [6.66753040e-01 1.50464999e-36 2.81567631e-37] [3.33246960e-01 1.14794370e-41 2.01487653e-36] [1.66753040e-01 5.00000000e-01 0.00000000e+00] [8.33246960e-01 5.00000000e-01 1.45028911e-36] [8.33243573e-01 3.76156399e-37 5.00000000e-01] [1.66756427e-01 0.00000000e+00 5.00000000e-01] [3.33243573e-01 5.00000000e-01 5.00000000e-01] [6.66756427e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[11.852289110924474, 2.430920214470332e-37, 0.0], [-7.61325732751172e-37, 3.9449799572047524, 0.0], [0.0, 0.0, 4.022728209891716]]) 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] [ 1.46896333e-09 6.07820402e-33 0.00000000e+00] [-1.46896333e-09 -6.07820402e-33 0.00000000e+00] [ 1.46896333e-09 5.31842852e-33 0.00000000e+00] [-1.46896333e-09 -6.07820402e-33 0.00000000e+00] [ 6.96727908e-10 1.21564080e-32 0.00000000e+00] [-6.96727908e-10 -9.11730604e-33 0.00000000e+00] [ 6.96727908e-10 1.21564080e-32 0.00000000e+00] [-6.96727908e-10 -1.21564080e-32 0.00000000e+00]] stress = [4.75522719e-11 3.79473291e-11 9.70899639e-11 0.00000000e+00 0.00000000e+00 6.59042513e-35] energy per atom = -4.076683153486279 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0