element(s): ['Al', 'Nb'] AFLOW prototype label: A3B_tI8_139_ad_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8598', '2.2368776'] model name: EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[3.8598, 0, 0], [0, 3.8598, 0], [0, 0, 8.6339]] ========================================= Step Time Energy fmax BFGS: 0 03:23:11 -39.277936 1.1638 BFGS: 1 03:23:11 -39.308481 1.1200 BFGS: 2 03:23:11 -39.389685 0.9869 BFGS: 3 03:23:11 -39.455753 0.8518 BFGS: 4 03:23:11 -39.507289 0.7147 BFGS: 5 03:23:11 -41.893331 0.6903 BFGS: 6 03:23:11 -41.935387 0.5562 BFGS: 7 03:23:11 -41.964873 0.4184 BFGS: 8 03:23:11 -41.982216 0.2791 BFGS: 9 03:23:11 -41.988723 0.1658 BFGS: 10 03:23:11 -41.990021 0.1753 BFGS: 11 03:23:11 -41.999359 0.1973 BFGS: 12 03:23:11 -42.009134 0.2045 BFGS: 13 03:23:11 -42.019185 0.2016 BFGS: 14 03:23:11 -42.029338 0.1905 BFGS: 15 03:23:11 -42.039322 0.1736 BFGS: 16 03:23:11 -42.048794 0.1529 BFGS: 17 03:23:11 -42.057407 0.1313 BFGS: 18 03:23:11 -42.075367 54.6010 BFGS: 19 03:23:11 -39.728418 0.2473 BFGS: 20 03:23:11 -39.731118 0.2773 BFGS: 21 03:23:11 -39.732791 0.3188 BFGS: 22 03:23:11 -39.732930 0.3278 BFGS: 23 03:23:11 -39.733118 0.3345 BFGS: 24 03:23:11 -39.733842 0.3500 BFGS: 25 03:23:11 -39.735464 0.3695 BFGS: 26 03:23:11 -39.739033 0.3915 BFGS: 27 03:23:11 -39.744211 0.4067 BFGS: 28 03:23:11 -39.750835 0.4068 BFGS: 29 03:23:11 -39.759375 0.3948 BFGS: 30 03:23:11 -39.769950 0.3717 BFGS: 31 03:23:11 -39.782106 0.3392 BFGS: 32 03:23:11 -39.794895 0.2996 BFGS: 33 03:23:11 -39.807091 0.2568 BFGS: 34 03:23:11 -39.817703 0.2165 BFGS: 35 03:23:11 -39.826368 0.1828 BFGS: 36 03:23:11 -39.833439 0.1579 BFGS: 37 03:23:11 -39.839548 0.1410 BFGS: 38 03:23:11 -39.843560 0.1536 BFGS: 39 03:23:11 -39.847341 0.1353 BFGS: 40 03:23:11 -39.850136 0.0538 BFGS: 41 03:23:11 -39.850517 0.0096 BFGS: 42 03:23:11 -39.850543 0.0007 BFGS: 43 03:23:11 -39.850544 0.0001 BFGS: 44 03:23:11 -39.850544 0.0000 BFGS: 45 03:23:11 -39.850544 0.0000 BFGS: 46 03:23:11 -39.850544 0.0000 Minimization converged after 46 steps. Maximum force component: 4.753636680433152e-31 eV/Angstrom Maximum stress component: 2.1536260600228306e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.35389124e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.87637449e-17 2.50000000e-01] [1.33674862e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 8.62912346e-17 7.50000000e-01] [1.97026287e-48 5.75274897e-17 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.167329719469305, 1.5664024676019839e-35, -3.2161228189408034e-32], [-3.151780994858526e-38, 4.167329719469305, 9.86917244696526e-17], [1.7797939031645123e-32, -2.338365477083488e-16, 6.894495196209213]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.77506143e-64 1.15290319e-47 -3.39924858e-31] [ 3.21039404e-33 8.64677394e-48 -2.54943643e-31] [ 4.31897555e-64 -5.67444540e-48 1.67306766e-31] [-2.40779553e-33 -1.61226306e-47 4.75363668e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.15362606e-11 -2.15362606e-11 4.46366806e-12 -1.76953297e-27 -4.29002796e-34 3.11690797e-50] energy per atom = -4.9813179709298 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0