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_ZopeMishin_2003_TiAl__MO_117656786760_005 ==== 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 13:54:22 -50.042521 1.1170 BFGS: 1 13:54:22 -50.122252 0.9184 BFGS: 2 13:54:22 -50.291570 0.3669 BFGS: 3 13:54:22 -50.340837 0.2956 BFGS: 4 13:54:22 -50.348521 0.2448 BFGS: 5 13:54:22 -50.368675 0.1477 BFGS: 6 13:54:22 -50.371435 0.1401 BFGS: 7 13:54:22 -50.372516 0.1382 BFGS: 8 13:54:22 -50.373963 0.1334 BFGS: 9 13:54:22 -50.377626 0.1237 BFGS: 10 13:54:22 -50.383783 0.1735 BFGS: 11 13:54:22 -50.389588 0.1639 BFGS: 12 13:54:22 -50.394504 0.0990 BFGS: 13 13:54:22 -50.396032 0.0397 BFGS: 14 13:54:22 -50.396215 0.0397 BFGS: 15 13:54:22 -50.396345 0.0389 BFGS: 16 13:54:22 -50.396517 0.0336 BFGS: 17 13:54:22 -50.396765 0.0193 BFGS: 18 13:54:22 -50.396917 0.0111 BFGS: 19 13:54:22 -50.396954 0.0027 BFGS: 20 13:54:22 -50.396957 0.0013 BFGS: 21 13:54:22 -50.396957 0.0016 BFGS: 22 13:54:22 -50.396957 0.0017 BFGS: 23 13:54:22 -50.396957 0.0019 BFGS: 24 13:54:22 -50.396958 0.0019 BFGS: 25 13:54:22 -50.396959 0.0014 BFGS: 26 13:54:22 -50.396960 0.0006 BFGS: 27 13:54:22 -50.396960 0.0002 BFGS: 28 13:54:22 -50.396960 0.0000 BFGS: 29 13:54:22 -50.396960 0.0000 BFGS: 30 13:54:22 -50.396960 0.0000 BFGS: 31 13:54:22 -50.396960 0.0000 Minimization converged after 31 steps. Maximum force component: 7.249452343765715e-10 eV/Angstrom Maximum stress component: 1.3334072702997097e-10 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] [1.39090871e-53 5.00000000e-01 5.00000000e-01] [6.64722676e-01 0.00000000e+00 2.14526150e-37] [3.35277324e-01 4.70256931e-38 4.55322004e-37] [1.64722676e-01 5.00000000e-01 1.82647708e-37] [8.35277324e-01 5.00000000e-01 7.28360414e-37] [8.34084956e-01 0.00000000e+00 5.00000000e-01] [1.65915044e-01 0.00000000e+00 5.00000000e-01] [3.34084956e-01 5.00000000e-01 5.00000000e-01] [6.65915044e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[12.009975439209008, 2.1457024259869783e-36, 0.0], [2.4643745921346047e-36, 4.04887032443299, 0.0], [0.0, 0.0, 4.097993208604717]]) 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] [ 2.03537568e-10 3.63640255e-47 0.00000000e+00] [-2.03537568e-10 -3.63640255e-47 0.00000000e+00] [ 2.03537568e-10 3.63640255e-47 -3.94622392e-34] [-2.03537568e-10 3.11913624e-33 0.00000000e+00] [ 7.24945234e-10 6.23827248e-33 0.00000000e+00] [-7.24945234e-10 -1.24765450e-32 0.00000000e+00] [ 7.24945234e-10 -2.18339537e-32 0.00000000e+00] [-7.24945234e-10 -2.49530899e-32 0.00000000e+00]] stress = [-1.16357701e-10 -1.33340727e-10 -7.27017357e-11 0.00000000e+00 0.00000000e+00 -5.06960904e-34] energy per atom = -4.158924164893927 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0