element(s): ['Al'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.233'] model name: EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.233, 0, 0], [0, 3.233, 0], [0, 0, 3.233]] ========================================= Step Time Energy fmax BFGS: 0 09:37:14 -6.591607 0.0643 BFGS: 1 09:37:14 -6.591774 0.0574 BFGS: 2 09:37:14 -6.592430 0.0001 BFGS: 3 09:37:14 -6.592430 0.0000 BFGS: 4 09:37:14 -6.592430 0.0000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.9543211010416663e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.2192198584249208, -4.656155043556885e-36, -5.980370411671448e-34], [-3.570022967686556e-36, 3.2192198584249208, 9.714089346800371e-22], [1.3831544545694874e-33, 9.714089346789209e-22, 3.2192198584249208]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.95432110e-10 1.95432110e-10 1.95432110e-10 -1.30998684e-25 4.30263149e-59 1.07002004e-61] energy per atom = -3.2962148113477925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0