element(s): ['Al', 'Ni'] AFLOW prototype label: A3B5_oC16_65_ah_bej Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272'] model name: EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.71933153 0. 0.5 ] [0.5 0. 0. ] [0.25 0.25 0. ] [0. 0.77797272 0.5 ]] spacegroup = 65 cell = [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]] ========================================= Step Time Energy fmax BFGS: 0 12:27:20 -73.182661 0.284230 BFGS: 1 12:27:20 -73.190598 0.274249 BFGS: 2 12:27:20 -73.253961 0.226010 BFGS: 3 12:27:20 -73.264835 0.180892 BFGS: 4 12:27:20 -73.267136 0.171153 BFGS: 5 12:27:21 -73.272059 0.138050 BFGS: 6 12:27:21 -73.272578 0.135630 BFGS: 7 12:27:21 -73.279100 0.100143 BFGS: 8 12:27:21 -73.284354 0.121985 BFGS: 9 12:27:21 -73.289188 0.124286 BFGS: 10 12:27:21 -73.293438 0.108477 BFGS: 11 12:27:21 -73.296793 0.128546 BFGS: 12 12:27:21 -73.299083 0.145738 BFGS: 13 12:27:21 -73.300472 0.155119 BFGS: 14 12:27:21 -73.301816 0.153508 BFGS: 15 12:27:21 -73.304994 0.135452 BFGS: 16 12:27:22 -73.308936 0.097790 BFGS: 17 12:27:22 -73.312442 0.063754 BFGS: 18 12:27:22 -73.313304 0.028048 BFGS: 19 12:27:22 -73.313470 0.021893 BFGS: 20 12:27:22 -73.313492 0.019650 BFGS: 21 12:27:22 -73.313511 0.017508 BFGS: 22 12:27:22 -73.313561 0.018570 BFGS: 23 12:27:22 -73.313655 0.017705 BFGS: 24 12:27:22 -73.313790 0.012500 BFGS: 25 12:27:22 -73.313887 0.006183 BFGS: 26 12:27:22 -73.313915 0.001961 BFGS: 27 12:27:23 -73.313918 0.000260 BFGS: 28 12:27:23 -73.313918 0.000105 BFGS: 29 12:27:23 -73.313918 0.000049 BFGS: 30 12:27:23 -73.313918 0.000009 BFGS: 31 12:27:23 -73.313918 0.000001 BFGS: 32 12:27:23 -73.313918 0.000000 BFGS: 33 12:27:23 -73.313918 0.000000 Minimization converged after 33 steps. Maximum force component: 4.107168888024842e-09 eV/Angstrom Maximum stress component: 2.97251463107381e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.27688977e-01 1.05191173e-35 5.00000000e-01] [2.72311023e-01 2.20405191e-38 5.00000000e-01] [2.27688977e-01 5.00000000e-01 5.00000000e-01] [7.72311023e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 7.70933892e-01 5.00000000e-01] [1.71365126e-37 2.29066108e-01 5.00000000e-01] [5.00000000e-01 2.70933892e-01 5.00000000e-01] [5.00000000e-01 7.29066108e-01 5.00000000e-01]] cellpar = Cell([[7.538040873599905, -6.15685819709071e-37, 0.0], [1.196737761509389e-37, 6.275322517163067, 0.0], [0.0, 0.0, 3.7784063045167198]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.10716889e-09 -3.35461917e-46 0.00000000e+00] [-4.10716889e-09 3.35461917e-46 5.82155668e-33] [ 4.10716889e-09 -3.35461917e-46 0.00000000e+00] [-4.10716889e-09 3.35461917e-46 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.29135273e-32 7.58891364e-69 0.00000000e+00] [-6.63791930e-69 -3.48071949e-31 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.68773294e-70 -1.93373305e-32 0.00000000e+00] [ 9.29135273e-32 8.76843527e-10 0.00000000e+00] [-1.67218777e-47 -8.76843527e-10 0.00000000e+00] [ 9.29135273e-32 8.76843527e-10 0.00000000e+00] [-1.67218777e-47 -8.76843527e-10 0.00000000e+00]] stress = [-2.18590016e-10 -2.97251463e-10 -2.91481115e-10 0.00000000e+00 0.00000000e+00 -6.51427261e-35] energy per atom = -4.582119852900055 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0