element(s): ['Pd'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9372'] model name: EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.9372, 0, 0], [0, 3.9372, 0], [0, 0, 3.9372]] ========================================= Step Time Energy fmax BFGS: 0 16:35:22 -15.580436 0.747707 BFGS: 1 16:35:22 -15.602159 0.607292 BFGS: 2 16:35:22 -15.641384 0.056641 BFGS: 3 16:35:22 -15.641697 0.003617 BFGS: 4 16:35:22 -15.641698 0.000019 BFGS: 5 16:35:22 -15.641698 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.3995009787981723e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[3.88485928284107, 8.110363442166136e-34, -2.277664421140925e-34], [7.593755522908551e-34, 3.88485928284107, 1.414238746014333e-20], [-4.2566796623124085e-33, 1.414238746014406e-20, 3.88485928284107]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.39950098e-10 -4.39950098e-10 -4.39950098e-10 3.45224851e-26 -1.36118961e-34 2.62205820e-50] energy per atom = -3.9104246027489005 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0