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_AdamsFoilesWolfer_1989Universal6_Pd__MO_169076431435_000 ==== 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 17:12:43 -15.594752 0.6130 BFGS: 1 17:12:43 -15.609484 0.5082 BFGS: 2 17:12:43 -15.639779 0.0453 BFGS: 3 17:12:43 -15.639999 0.0029 BFGS: 4 17:12:43 -15.640000 0.0000 BFGS: 5 17:12:43 -15.640000 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.546056707733127e-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([[3.8899999953456366, 1.3209281607289705e-33, -2.0995109913898018e-33], [-2.5061100554068766e-33, 3.8899999953456366, 6.180070541292203e-20], [3.906218195167355e-33, 6.180070541291836e-20, 3.8899999953456366]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.54605671e-10 -3.54605671e-10 -3.54605671e-10 2.32303702e-26 -2.12124110e-36 -1.51846087e-52] energy per atom = -3.909999999914848 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0