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_ZhouJohnsonWadley_2004_Al__MO_131650261510_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 11:17:10 -7.055820 0.488840 BFGS: 1 11:17:11 -7.065430 0.427885 BFGS: 2 11:17:11 -7.091354 0.099571 BFGS: 3 11:17:11 -7.092587 0.010045 BFGS: 4 11:17:11 -7.092599 0.000186 BFGS: 5 11:17:11 -7.092600 0.000000 BFGS: 6 11:17:11 -7.092600 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5813014352302297e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.309969239455833, -1.0861308996452315e-33, 1.9944595366648813e-33], [3.7239236802962656e-33, 3.309969239455833, 3.184100466112948e-21], [-2.959104413164922e-33, 3.1841004661140337e-21, 3.309969239455833]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.58130144e-12 -1.58130144e-12 -1.58130144e-12 -3.08644673e-29 9.93552707e-62 3.04247621e-62] energy per atom = -3.546298796876821 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0