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 10:02:31 -50.042521 1.117033 BFGS: 1 10:02:31 -50.122252 0.918394 BFGS: 2 10:02:31 -50.291570 0.366857 BFGS: 3 10:02:31 -50.340837 0.295570 BFGS: 4 10:02:31 -50.348521 0.244780 BFGS: 5 10:02:31 -50.368675 0.147705 BFGS: 6 10:02:31 -50.371435 0.140140 BFGS: 7 10:02:31 -50.372516 0.138238 BFGS: 8 10:02:31 -50.373963 0.133436 BFGS: 9 10:02:31 -50.377626 0.123746 BFGS: 10 10:02:31 -50.383783 0.173471 BFGS: 11 10:02:31 -50.389588 0.163893 BFGS: 12 10:02:31 -50.394504 0.099047 BFGS: 13 10:02:31 -50.396032 0.039679 BFGS: 14 10:02:31 -50.396215 0.039667 BFGS: 15 10:02:31 -50.396345 0.038917 BFGS: 16 10:02:31 -50.396517 0.033582 BFGS: 17 10:02:31 -50.396765 0.019291 BFGS: 18 10:02:31 -50.396917 0.011107 BFGS: 19 10:02:31 -50.396954 0.002669 BFGS: 20 10:02:31 -50.396957 0.001319 BFGS: 21 10:02:31 -50.396957 0.001587 BFGS: 22 10:02:31 -50.396957 0.001717 BFGS: 23 10:02:31 -50.396957 0.001918 BFGS: 24 10:02:31 -50.396958 0.001918 BFGS: 25 10:02:31 -50.396959 0.001439 BFGS: 26 10:02:31 -50.396960 0.000621 BFGS: 27 10:02:31 -50.396960 0.000185 BFGS: 28 10:02:31 -50.396960 0.000019 BFGS: 29 10:02:31 -50.396960 0.000002 BFGS: 30 10:02:31 -50.396960 0.000000 BFGS: 31 10:02:31 -50.396960 0.000000 Minimization converged after 31 steps. Maximum force component: 7.249408330578523e-10 eV/Angstrom Maximum stress component: 1.3334081032214558e-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 4.81657088e-37] [3.35277324e-01 0.00000000e+00 0.00000000e+00] [1.64722676e-01 5.00000000e-01 7.61768266e-37] [8.35277324e-01 5.00000000e-01 0.00000000e+00] [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, 1.721181693470405e-36, 0.0], [7.75499071920756e-37, 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] [ 2.03538719e-10 2.91696780e-47 0.00000000e+00] [-2.03538719e-10 -2.91696780e-47 0.00000000e+00] [ 2.03538719e-10 2.91696780e-47 0.00000000e+00] [-2.03538719e-10 -2.91696780e-47 0.00000000e+00] [ 7.24940833e-10 -9.98123597e-32 0.00000000e+00] [-7.24940833e-10 9.98123597e-32 0.00000000e+00] [ 7.24940833e-10 -1.99624719e-31 0.00000000e+00] [-7.24940833e-10 1.99624719e-31 0.00000000e+00]] stress = [-1.16357717e-10 -1.33340810e-10 -7.27018009e-11 0.00000000e+00 0.00000000e+00 -5.06960904e-34] energy per atom = -4.158924164893925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0