element(s): ['Al', 'Pt'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9136'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pt'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[5.9136, 0, 0], [0, 5.9136, 0], [0, 0, 5.9136]] ========================================= Step Time Energy fmax BFGS: 0 14:50:41 -44.499893 0.234021 BFGS: 1 14:50:41 -44.502194 0.224841 BFGS: 2 14:50:41 -44.525224 0.079812 BFGS: 3 14:50:41 -44.528293 0.006186 BFGS: 4 14:50:41 -44.528311 0.000146 BFGS: 5 14:50:41 -44.528311 0.000000 BFGS: 6 14:50:42 -44.528311 0.000000 Minimization converged after 6 steps. Maximum force component: 5.129136198660007e-32 eV/Angstrom Maximum stress component: 6.22055262364333e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[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] [5.17231329e-65 1.00000000e+00 1.00000000e+00] [2.32940282e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00]] cellpar = Cell([[5.874705390727858, 2.395374390259164e-32, -5.545551976057353e-34], [2.3604264865523472e-32, 5.874705390727858, -6.512647497979528e-20], [4.763969760838436e-34, -6.512647497979634e-20, 5.874705390727858]]) forces = [[ 2.67771081e-32 -6.03427788e-33 4.82742230e-32] [ 1.90456896e-32 4.52570841e-33 3.16799589e-32] [ 3.16799589e-32 -1.20685558e-32 -1.81028336e-32] [ 1.52742659e-32 2.56456810e-32 -4.82742230e-32] [-1.35771252e-32 -1.96114031e-32 -1.58399794e-32] [-4.11085181e-32 2.18742573e-32 -5.12913620e-32] [-3.45180104e-32 1.54628371e-32 1.43314100e-32] [-6.03427788e-33 -1.65942642e-32 2.07428302e-32] [ 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]] stress = [-6.22055262e-13 -6.22055262e-13 -6.22055262e-13 4.14505637e-31 1.10120647e-33 -2.23717523e-52] energy per atom = -3.710692599057328 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0