element(s): ['Al'] 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: ['4.039'] model name: EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.039, 0, 0], [0, 4.039, 0], [0, 0, 4.039]] ========================================= Step Time Energy fmax BFGS: 0 11:11:19 -13.642278 0.037729 BFGS: 1 11:11:20 -13.642336 0.034518 BFGS: 2 11:11:20 -13.642628 0.000769 BFGS: 3 11:11:20 -13.642628 0.000043 BFGS: 4 11:11:20 -13.642628 0.000000 BFGS: 5 11:11:20 -13.642628 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.797585429276855e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[4.045259793422218, 1.5235091140296216e-32, -8.817477243284308e-33], [7.880107219559377e-33, 4.045259793422218, -1.2307974104694549e-20], [-2.3596905543285414e-32, -1.2307974104678054e-20, 4.045259793422218]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.79758543e-12 1.79758543e-12 1.79758543e-12 -5.08794645e-28 1.04055802e-60 3.82009013e-61] energy per atom = -3.41065695371861 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0