element(s): ['Al', 'Ni'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6016'] model name: EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[5.6016, 0, 0], [0, 5.6016, 0], [0, 0, 5.6016]] ========================================= Step Time Energy fmax BFGS: 0 13:54:33 -58.399745 5.3222 BFGS: 1 13:54:33 -59.240805 5.8727 BFGS: 2 13:54:33 -60.155618 6.3047 BFGS: 3 13:54:33 -61.126058 6.6138 BFGS: 4 13:54:33 -62.133491 6.7977 BFGS: 5 13:54:33 -63.159071 6.8560 BFGS: 6 13:54:33 -64.184565 6.7988 BFGS: 7 13:54:33 -65.193216 6.6318 BFGS: 8 13:54:33 -66.168712 6.3571 BFGS: 9 13:54:34 -67.095090 5.9773 BFGS: 10 13:54:34 -67.957581 5.5155 BFGS: 11 13:54:34 -68.747956 5.0172 BFGS: 12 13:54:34 -69.461044 4.4852 BFGS: 13 13:54:34 -70.091852 3.9201 BFGS: 14 13:54:34 -70.635436 3.3221 BFGS: 15 13:54:34 -71.086815 2.6906 BFGS: 16 13:54:34 -71.441945 2.1087 BFGS: 17 13:54:34 -71.745170 1.9343 BFGS: 18 13:54:34 -72.022158 1.7591 BFGS: 19 13:54:34 -72.274024 1.6039 BFGS: 20 13:54:34 -72.504790 1.4779 BFGS: 21 13:54:34 -72.718889 1.3818 BFGS: 22 13:54:34 -72.914408 1.1319 BFGS: 23 13:54:34 -73.050744 0.6912 BFGS: 24 13:54:34 -73.123427 0.2834 BFGS: 25 13:54:34 -73.139094 0.0198 BFGS: 26 13:54:34 -73.139174 0.0007 BFGS: 27 13:54:34 -73.139174 0.0000 BFGS: 28 13:54:34 -73.139174 0.0000 Minimization converged after 28 steps. Maximum force component: 4.866023502721653e-31 eV/Angstrom Maximum stress component: 1.687242062892139e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.36055658e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.55308422e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 1.13379715e-49] [9.07037722e-49 5.00000000e-01 0.00000000e+00] [1.53062616e-48 2.55308422e-34 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[6.034834047787805, -2.1524751084767397e-33, -1.156420741237804e-32], [4.834611995518072e-32, 6.034834047787805, -1.0316595855652874e-17], [-1.6838499705809024e-33, -1.0316595855652943e-17, 6.034834047787805]]) 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] [ 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] [ 1.19326054e-31 1.08478231e-31 -3.56428473e-31] [-3.87422253e-33 -1.14676987e-31 -2.51049620e-31] [ 9.45310298e-32 2.47950242e-32 3.99819766e-31] [ 3.71925363e-32 -1.36372633e-31 4.86602350e-31] [-3.40931583e-32 -6.97360056e-32 1.44121078e-31] [-3.56428473e-32 -5.88881825e-32 4.02919144e-31] [ 1.08478231e-32 1.23975121e-32 -2.13857084e-31] [-2.16956462e-32 -1.10027920e-31 -3.96720387e-31]] stress = [-1.68724206e-10 -1.68724206e-10 -1.68724206e-10 -1.49016291e-26 -5.89211467e-59 5.09229431e-60] energy per atom = -4.571198404853908 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0