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_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 ==== 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 11:11:10 -13.439588 0.042500 BFGS: 1 11:11:10 -13.439662 0.038769 BFGS: 2 11:11:10 -13.440027 0.000357 BFGS: 3 11:11:10 -13.440027 0.000003 BFGS: 4 11:11:11 -13.440027 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1504014947220271e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.39392520e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.66457528e-38 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.032073335072834, 5.094893219434633e-34, 6.587171904120392e-34], [-1.3629015366179963e-32, 4.032073335072834, 1.3019556537895465e-21], [1.6270897957669433e-32, 1.3019556537802479e-21, 4.032073335072834]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.15040149e-11 1.15040149e-11 1.15040149e-11 -3.66757878e-27 -6.71291746e-35 1.60821081e-50] energy per atom = -3.360006745728027 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0